Gaussian 09 GINC-KIMIK2021 CBGUSER 000020594 EM64L-G09RevD.01 25-Apr-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 120.0624 0 1 AuxInfo=1/0/N:9,5,4,6,8,7,1,3,2/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:15O1O1O1CCC3C3C3CHHHHHH/rB:;;;;s1s4s5;s2s4;s3s5s7;s4;s4;s5;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27812.inp" -scrdir="/scratch/" chk=000020594.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 000020594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 4 5 5 5 5 7 9 9 9 6 7 8 6 7 9 10 6 8 11 12 8 13 14 15 1.2239 1.2136 1.2132 1.5258 1.5119 1.5144 1.0944 1.518 1.5041 1.0914 1.0914 1.5004 1.0951 1.095 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 9 6 6 6 8 8 11 1 1 4 2 2 4 3 3 5 4 4 4 13 13 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 7 9 10 9 10 10 8 11 12 11 12 12 4 5 5 4 8 8 5 7 7 13 14 15 14 15 15 104.171 111.5573 108.3847 111.3518 108.4881 112.4958 104.6422 109.6748 109.6771 109.8101 109.8452 112.8688 124.4792 123.8658 111.654 128.48 121.8804 109.6397 128.1374 122.0691 109.7934 110.9405 110.9604 111.3503 108.225 107.5904 107.6206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 10 10 6 6 9 9 10 10 6 6 6 7 7 7 10 10 10 8 8 11 11 12 12 6 6 11 11 12 12 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 1 5 1 5 1 5 2 8 2 8 2 8 13 14 15 13 14 15 13 14 15 1 4 1 4 1 4 3 7 3 7 3 7 3 5 3 5 -177.1785 3.1723 -56.9455 123.4053 67.4445 -112.2047 177.0344 -2.9807 56.6632 -123.3519 -67.6614 112.3235 62.2519 -177.4043 -57.5505 178.169 -61.4872 58.3666 -59.7977 60.546 -179.6001 178.2245 -2.1238 60.4874 -119.8608 -63.9965 115.6553 -179.7147 0.1726 -62.0702 117.8172 62.6211 -117.4916 1.709 -178.1865 -178.2771 1.8275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 100 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2143 LenP2D= 8149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.29D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00161 0.00598 0.01307 0.02113 0.02333 0.03840 0.04584 0.05031 0.05768 0.05791 0.06006 0.07171 0.08985 0.10562 0.15189 0.15391 0.16025 0.16158 0.21973 0.23548 0.24988 0.25028 0.25819 0.27312 0.29407 0.29865 0.30579 0.31780 0.32761 0.34116 0.34222 0.34236 0.34314 0.34534 0.34837 0.91157 0.98235 0.99322 RFO step: Lambda=-3.47655770D-07. 1 2 0.00106474 0.00000082 0.00000734 0.00000731 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.36262 2.35676 2.35622 2.91315 2.90194 2.90641 2.11109 2.89901 2.89386 2.08611 2.09727 2.96166 2.08283 2.08369 2.08497 1.81849 2.02673 1.84082 2.02641 1.83599 1.89790 1.84319 1.96061 1.92602 1.97230 1.90815 1.85424 2.18306 2.18884 1.91043 2.21812 2.17924 1.88542 2.22272 2.18191 1.87850 1.92313 1.92411 1.93319 1.90862 1.88514 1.88882 -2.69162 0.40751 -0.43989 2.65923 1.66266 -1.52140 2.80415 -0.30784 0.55224 -2.55975 -1.54661 1.62459 1.01735 3.12562 -1.06750 -3.11941 -1.01114 1.07893 -1.05425 1.05402 -3.13910 2.75323 -0.34572 0.59595 -2.50300 -1.46968 1.71456 -2.98751 0.14244 -0.83764 2.29231 1.22346 -1.92977 0.12409 -3.00620 -3.04629 0.10661 0.00002 -0.00027 -0.00022 -0.00014 -0.00007 0.00000 0.00009 0.00005 -0.00007 -0.00003 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00003 0.00000 -0.00003 0.00003 0.00001 0.00002 0.00001 -0.00004 0.00003 0.00011 -0.00010 -0.00001 0.00011 -0.00012 0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00034 -0.00031 -0.00058 -0.00033 0.00005 0.00018 -0.00008 -0.00028 -0.00010 0.00005 -0.00017 -0.00002 -0.00002 -0.00003 0.00024 0.00013 0.00014 0.00015 -0.00043 -0.00027 -0.00017 0.00040 -0.00045 0.00033 -0.00029 0.00013 0.00007 -0.00003 -0.00001 0.00044 -0.00041 -0.00004 0.00041 -0.00045 0.00003 -0.00004 -0.00027 -0.00031 0.00029 0.00009 0.00026 -0.00140 -0.00042 -0.00090 0.00008 -0.00106 -0.00008 0.00088 0.00115 0.00040 0.00066 0.00097 0.00124 0.00072 0.00088 0.00083 0.00132 0.00148 0.00143 0.00066 0.00082 0.00077 0.00053 -0.00046 -0.00001 -0.00100 -0.00013 -0.00112 0.00124 0.00116 0.00183 0.00175 0.00201 0.00193 -0.00134 -0.00126 -0.00158 -0.00151 0.00005 -0.00002 0.00002 -0.00010 0.00006 0.00007 0.00013 0.00026 0.00003 -0.00005 0.00004 0.00040 -0.00005 -0.00002 0.00004 0.00007 0.00011 -0.00021 0.00024 -0.00035 0.00005 -0.00007 -0.00008 -0.00037 0.00017 0.00006 0.00027 0.00004 -0.00013 0.00007 0.00012 -0.00007 -0.00004 0.00018 -0.00018 0.00000 0.00003 0.00001 0.00013 -0.00005 -0.00008 -0.00004 0.00034 -0.00006 0.00080 0.00040 0.00078 0.00038 0.00059 0.00027 0.00020 -0.00012 0.00025 -0.00007 0.00043 0.00039 0.00043 0.00085 0.00081 0.00085 0.00058 0.00055 0.00059 -0.00055 -0.00015 -0.00067 -0.00027 -0.00071 -0.00031 0.00048 0.00029 0.00044 0.00026 0.00093 0.00074 -0.00087 -0.00069 -0.00056 -0.00038 0.00004 -0.00036 -0.00030 -0.00068 -0.00027 0.00012 0.00030 0.00018 -0.00025 -0.00015 0.00009 0.00023 -0.00007 -0.00004 0.00001 0.00032 0.00024 -0.00007 0.00038 -0.00079 -0.00022 -0.00021 0.00031 -0.00083 0.00050 -0.00023 0.00040 0.00011 -0.00017 0.00009 0.00055 -0.00048 -0.00007 0.00058 -0.00064 0.00006 -0.00001 -0.00026 -0.00018 0.00024 0.00000 0.00022 -0.00105 -0.00047 -0.00010 0.00048 -0.00028 0.00030 0.00147 0.00141 0.00060 0.00055 0.00122 0.00117 0.00115 0.00128 0.00126 0.00217 0.00230 0.00229 0.00124 0.00137 0.00135 -0.00002 -0.00061 -0.00068 -0.00127 -0.00084 -0.00143 0.00173 0.00146 0.00228 0.00201 0.00294 0.00267 -0.00221 -0.00196 -0.00214 -0.00188 2.36265 2.35639 2.35593 2.91247 2.90167 2.90653 2.11139 2.89919 2.89362 2.08596 2.09735 2.96190 2.08276 2.08364 2.08498 1.81880 2.02697 1.84076 2.02679 1.83521 1.89768 1.84298 1.96092 1.92519 1.97280 1.90792 1.85464 2.18317 2.18867 1.91052 2.21867 2.17876 1.88535 2.22329 2.18126 1.87856 1.92312 1.92384 1.93301 1.90886 1.88515 1.88904 -2.69267 0.40704 -0.43999 2.65971 1.66238 -1.52110 2.80562 -0.30642 0.55284 -2.55920 -1.54538 1.62576 1.01850 3.12690 -1.06624 -3.11723 -1.00884 1.08121 -1.05300 1.05539 -3.13774 2.75322 -0.34633 0.59526 -2.50428 -1.47051 1.71313 -2.98578 0.14389 -0.83536 2.29432 1.22640 -1.92711 0.12188 -3.00816 -3.04842 0.10472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000054 0.005268 0.001065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.846276e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 4 4 5 5 5 5 7 9 9 9 6 7 8 6 7 9 10 6 8 11 12 8 13 14 15 1.2502 1.2471 1.2469 1.5416 1.5356 1.538 1.1171 1.5341 1.5314 1.1039 1.1098 1.5672 1.1022 1.1026 1.1033 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 9 6 6 6 8 8 11 1 1 4 2 2 4 3 3 5 4 4 4 13 13 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 7 9 10 9 10 10 8 11 12 11 12 12 4 5 5 4 8 8 5 7 7 13 14 15 14 15 15 104.1915 116.1229 105.4713 116.1048 105.1947 108.7419 105.6071 112.3348 110.3529 113.0047 109.3287 106.2399 125.0803 125.4111 109.4596 127.0887 124.8615 108.0266 127.3522 125.0141 107.6301 110.1874 110.2432 110.7635 109.3557 108.0106 108.2215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 9 9 10 10 6 6 9 9 10 10 6 6 6 7 7 7 10 10 10 8 8 11 11 12 12 6 6 11 11 12 12 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 1 5 1 5 1 5 2 8 2 8 2 8 13 14 15 13 14 15 13 14 15 1 4 1 4 1 4 3 7 3 7 3 7 3 5 3 -154.2182 23.3486 -25.2041 152.3627 95.2633 -87.1699 160.6659 -17.6377 31.6408 -146.6627 -88.6141 93.0824 58.2899 179.0848 -61.1633 -178.7288 -57.9339 61.818 -60.4038 60.391 -179.8571 157.7486 -19.8082 34.1453 -143.4116 -84.2063 98.2369 -171.1718 8.161 -47.993 131.3399 70.0993 -110.5679 7.1099 -172.2426 -174.5393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.0624 AuxInfo=1/0/N:9,5,4,6,8,7,1,3,2/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:15O1O1O1CCC3C3C3CHHHHHH/rB:;;;;s1s4s5;s2s4;s3s5s7;s4;s4;s5;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 4.741668 0.000000 4.729472 2.785678 0.000000 2.437296 2.458001 3.612205 0.000000 2.423404 3.606376 2.447010 2.518306 0.000000 1.223896 3.587568 3.581128 1.525824 1.518010 0.000000 3.580897 1.213551 2.378275 1.511875 2.458009 2.396544 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13251 0.85914 0.98013 0.84287 1.10780 1.31937 0.95732 0.21003 0.40668 0.32841 1.13252 0.85910 0.98529 0.83742 1.23291 1.21637 0.92864 0.29843 0.29693 0.30984 1.13252 0.85911 0.98538 0.83688 1.12098 1.33736 0.91958 0.20255 0.39990 0.30329 1.17417 0.81406 0.72752 0.57159 0.88278 0.88910 0.92401 0.04965 0.04368 0.19688 1.17411 0.81416 0.72921 0.62587 0.88122 0.92216 0.94837 0.06074 0.14155 0.28704 1.17462 0.81390 0.79379 0.35504 0.88297 0.91901 0.66493 0.02949 0.06293 0.15089 1.17456 0.81377 0.79772 0.33733 0.92059 0.90275 0.68101 0.07349 0.08308 0.15790 1.17456 0.81382 0.79855 0.33028 0.89178 0.93171 0.68170 0.04543 0.12757 0.15627 1.17419 0.81434 0.72710 0.69355 0.93688 0.90180 0.89413 0.21606 0.18533 0.15064 0.50707 0.19011 0.50270 0.20064 0.50257 0.19743 0.50993 0.23181 0.51016 0.23534 0.51196 0.26769 2.0347 0.1696 0.1181 2.0452 -70.5433 -51.8360 -46.8062 -5.5503 -0.8971 0.7467 -14.1481 4.5591 9.5890 -5.5503 -0.8971 0.7467 -6.4790 11.7029 3.8288 6.4693 -13.1975 1.4259 -2.8348 3.4559 0.6872 -2.6508 -838.2661 -523.4191 -87.3456 -5.9069 -4.6043 1.7544 1.2291 5.9373 -8.4739 -239.3166 -130.7127 -97.0692 2.3993 0.9566 5.4309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:9,5,4,6,8,7,1,3,2/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:15O1O1O1CCC3C3C3CHHHHHH/rB:;;;;s1s4s5;s2s4;s3s5s7;s4;s4;s5;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 4.732539 0.000000 4.789464 2.998207 0.000000 2.480913 2.494681 3.708098 0.000000 2.477749 3.696733 2.493323 2.511091 0.000000 1.250242 3.624234 3.654152 1.541573 1.534088 0.000000 3.599736 1.247141 2.500679 1.535641 2.501027 2.428044 0.000000 3.623156 2.499214 1.246860 2.510780 1.531367 2.441841 1.567246 0.000000 3.004118 3.057088 4.988894 1.538003 3.871701 2.613378 2.608087 3.852736 0.000000 2.992002 2.959605 4.108890 1.117140 2.936526 2.131487 2.122611 2.984644 2.171996 0.000000 2.744195 4.464236 2.839252 3.409642 1.103921 2.204358 3.348083 2.210214 4.589788 3.972818 0.000000 2.983365 4.345549 2.902162 3.090539 1.109825 2.183907 3.171707 2.168376 4.548484 3.127498 1.770765 0.000000 2.849094 4.112662 5.829815 2.179504 4.327575 2.868042 3.543061 4.627402 1.102184 2.508866 5.006537 4.876806 0.000000 4.070153 2.888223 5.358282 2.180556 4.649153 3.549713 2.862222 4.336959 1.102639 2.509851 5.454527 5.263798 1.798946 0.000000 3.152121 3.246978 5.070832 2.187672 4.065982 2.898923 2.899551 4.013767 1.103317 3.098645 4.564161 4.932636 1.784409 1.787159 0.000000 2.2976150 1.5785883 0.9722896 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2136 LenP2D= 8064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.67D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -457.067006913647 -457.129708909163 -0.062701995516 -457.250609794163 -0.120900885000 -456.944349374363 0.306260419801 -457.283384572973 -0.339035198610 -457.309086607955 -0.025702034982 -457.309294110568 -0.000207502612 -457.309328351873 -0.000034241306 -457.309330527557 -0.000002175684 -457.309410327128 -0.000079799571 -457.309410296784 0.000000030345 -457.309410368438 -0.000000071655 -457.309410383936 -0.000000015498 -457.309410386150 -0.000000002214 -457.309410386377 -0.000000000226 -457.309410386394 -0.000000000018 -457.309410386397 -0.000000000003 -457.309410386 17 4.560292570282e+02 -1.936105521974e+03 5.899960496807e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14785083. IVT= 51016 IEndB= 51016 NGot= 939524096 MDV= 925673450 LenX= 925673450 LenY= 925662605 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.00525598e-01 6.67268729e-02 4.64480791e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 0.041224861 0.009524682 -0.000552226 -0.034570850 -0.047564990 0.002779450 -0.055347205 0.021960841 -0.008048498 -0.007008370 0.008323247 -0.001168639 -0.001482218 -0.010218524 0.000527707 -0.020787932 -0.004310970 0.004585175 0.029962809 0.014706976 0.005180491 0.029053471 0.005370494 0.000931437 0.010108786 -0.013721067 -0.005195666 0.005031286 -0.005970831 0.007511252 0.001407801 0.011957087 -0.003784833 0.001295905 0.012340722 0.000412963 0.005188251 0.000659380 0.000907249 -0.002768754 -0.004706587 0.001311179 -0.001307841 0.001649539 -0.005397040 0.055347205 0.016613800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -457.322142329635 -457.322391849147 -0.000249519512 -457.322392364488 -0.000000515341 -457.322391726583 0.000000637905 -457.322394763668 -0.000003037085 -457.322467466008 -0.000072702340 -457.322467513059 -0.000000047050 -457.322467483402 0.000000029657 -457.322467521717 -0.000000038315 -457.322467522152 -0.000000000435 -457.322467522175 -0.000000000023 -457.322467522194 -0.000000000019 -457.322467522195 0.000000000000 -457.322467522 13 4.552911410583e+02 -1.915545719349e+03 5.801956577236e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14783793. IVT= 51016 IEndB= 51016 NGot= 939524096 MDV= 925673450 LenX= 925673450 LenY= 925662605 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= 5253 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 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 -18.808818 -18.807727 -18.793595 -10.032034 -10.027953 -10.027291 -9.955963 -9.948800 -9.913671 -1.010640 -0.991619 -0.990033 -0.798011 -0.721351 -0.639087 -0.597734 -0.525334 -0.495762 -0.476148 -0.444658 -0.436063 -0.417100 -0.403613 -0.395637 -0.387753 -0.375853 -0.354255 -0.352376 -0.344293 -0.334422 -0.283845 -0.231898 -0.224007 -0.160317 -0.099562 -0.043274 0.067687 0.076580 0.085451 0.093700 0.126694 0.133258 0.142297 0.152450 0.159643 0.172795 0.183293 0.190897 0.201890 0.223201 0.247127 0.258923 0.272895 0.290808 0.300708 0.327659 0.345043 0.361045 0.374407 0.383909 0.404756 0.424040 0.441485 0.457346 0.458689 0.487980 0.507641 0.520886 0.580455 0.602079 0.645577 0.684906 0.716537 0.739455 0.751537 0.792955 0.807705 0.828877 0.869708 0.883145 0.896042 0.928302 0.952144 1.003350 1.049531 1.086894 1.089116 1.128481 1.301385 1.342145 1.611766 1.614930 1.650069 22.300943 22.438214 22.494748 22.563699 22.595756 22.628205 41.484595 41.488497 41.505982 29.116499 29.116556 29.116801 15.955666 15.954986 15.956732 15.955178 15.953354 15.957081 2.604993 2.780601 2.669012 1.541957 1.474956 1.510442 1.821597 1.506967 1.662126 1.176223 1.344078 1.362128 2.267955 2.087620 1.784571 2.051664 1.548292 1.356272 1.377451 1.880746 1.673369 2.357369 2.373379 2.348949 2.066562 2.086222 2.158437 1.165681 1.453193 1.323241 1.571508 1.680756 1.601074 1.188907 1.058038 1.224798 1.522671 1.797963 1.512359 1.486704 1.896929 1.514223 1.555016 1.775862 2.155806 1.469500 2.058233 1.556188 2.196480 1.699932 1.769409 2.560384 2.221241 2.249812 2.034987 1.914063 2.234243 3.204732 3.102343 2.182874 1.851445 2.398345 2.390783 2.505500 2.465073 2.631920 2.583322 2.793725 2.480188 2.902753 2.763632 3.081258 2.922611 2.824796 2.971297 2.589069 2.587192 2.606797 2.628525 2.651676 2.829893 5.114079 5.113033 5.169156 57.424562 57.411728 57.396528 57.399283 57.382172 57.383640 105.845624 105.843424 105.843806 4.552911410583D+02 PT697.600S 2017-04-25T16:45:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C H H H H H H -0.144271 -0.097466 -0.097557 -0.273432 -0.584417 0.152436 0.057794 0.048345 -0.694017 0.302819 0.296657 0.299996 0.258256 0.254506 0.220350 0.00000 -10.02729 -9.95596 -9.94880 -9.91367 -1.01064 -0.99162 -0.99003 -0.79801 -0.72135 -0.63909 -0.59773 -0.52533 -0.49576 -0.47615 -0.44466 -0.43606 -0.41710 -0.40361 -0.39564 -0.38775 -0.37585 -0.35425 -0.35238 -0.34429 -0.33442 -0.28385 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13257 0.85910 0.98299 0.85735 1.07744 1.32521 0.95737 0.22778 0.41836 0.32316 1.13260 0.85905 0.98850 0.85555 1.23634 1.18762 0.92401 0.32562 0.29104 0.31899 1.13260 0.85904 0.98866 0.85533 1.10808 1.32526 0.91452 0.22064 0.39648 0.31713 1.17426 0.81405 0.72659 0.59093 0.86713 0.88278 0.90595 0.05786 0.04918 0.18744 1.17419 0.81415 0.72580 0.66765 0.86416 0.91436 0.93996 0.08155 0.13719 0.27131 1.17468 0.81395 0.79073 0.37242 0.85677 0.91099 0.67246 0.04028 0.06149 0.14259 1.17470 0.81381 0.79473 0.39888 0.89897 0.88303 0.66051 0.06757 0.05773 0.16300 1.17470 0.81386 0.79718 0.38144 0.87642 0.90928 0.65483 0.03729 0.10118 0.16052 1.17422 0.81438 0.72542 0.70229 0.92110 0.87887 0.91600 0.19382 0.16073 0.19199 0.49590 0.22335 0.49802 0.20622 0.49432 0.22038 0.50701 0.24691 0.50697 0.25110 0.50745 0.26269 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C H H H H H H -0.161327 -0.119328 -0.117718 -0.256185 -0.590321 0.163651 0.087064 0.093316 -0.678821 0.280747 0.295755 0.285302 0.246075 0.241938 0.229852 0.00000 8.04034419e-01 1.42294117e-01 6.12690426e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0437 0.3617 1.5573 2.5947 -70.1758 -51.8838 -48.0260 -4.7662 1.7312 0.6148 -13.4806 4.8114 8.6692 -4.7662 1.7312 0.6148 0.8269 12.5868 21.0401 9.6345 -14.3449 15.3716 -3.4845 2.0743 8.9126 3.2863 -859.1623 -577.9131 -83.0370 21.7246 38.9179 23.9270 -13.7903 27.4474 -9.5364 -256.0793 -137.6052 -105.8618 1.9086 9.1931 9.4332 0 -457.3224675 6.498E-9 1.118E-4 -10.0224775,3.5771681,6.4453094,-3.5435207,1.2870882,0.4570596 C01 [X(C6H6O3)] 0.8040344 0.1422941 0.6126904 @ 0.000019663 0.000033785 0.000013095 0.000106466 0.000263085 0.000023209 0.000170428 -0.000168820 0.000008565 -0.000012804 0.000183948 -0.000259652 -0.000110720 0.000081882 -0.000045819 -0.000046121 -0.000216730 0.000031911 -0.000057320 -0.000368902 0.000095601 -0.000108777 0.000254294 -0.000029763 0.000061359 -0.000055492 0.000031588 -0.000032166 0.000001659 0.000094386 0.000007830 -0.000034098 0.000005067 0.000028974 -0.000032021 0.000023396 -0.000011985 0.000014782 -0.000001951 -0.000015594 0.000021909 0.000011484 0.000000768 0.000020719 -0.000001118 120.0624 AuxInfo=1/0/N:9,5,4,6,8,7,1,3,2/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:15O1O1O1CCC3C3C3CHHHHHH/rB:;;;;s1s4s5;s2s4;s3s5s7;s4;s4;s5;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000020594 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:9,5,4,6,8,7,1,3,2/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:15O1O1O1CCC3C3C3CHHHHHH/rB:;;;;s1s4s5;s2s4;s3s5s7;s4;s4;s5;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28477.inp" -scrdir="/scratch/" chk=000020594-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 000020594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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| 0.000271 0.000099 0.032814 0.012726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.760149e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 422.7364589243 102 240 102 33 33 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:9,5,4,6,8,7,1,3,2/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:15O1O1O1CCC3C3C3CHHHHHH/rB:;;;;s1s4s5;s2s4;s3s5s7;s4;s4;s5;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 4.732539 0.000000 4.789463 2.998207 0.000000 2.480913 2.494681 3.708097 0.000000 2.477749 3.696733 2.493323 2.511091 0.000000 1.250242 3.624235 3.654152 1.541573 1.534088 0.000000 3.599736 1.247141 2.500679 1.535641 2.501027 2.428044 0.000000 3.623155 2.499215 1.246860 2.510779 1.531366 2.441841 1.567245 0.000000 3.004118 3.057088 4.988894 1.538004 3.871701 2.613379 2.608088 3.852737 0.000000 2.992002 2.959605 4.108890 1.117140 2.936526 2.131487 2.122611 2.984644 2.171996 0.000000 2.744194 4.464237 2.839251 3.409642 1.103921 2.204358 3.348083 2.210214 4.589789 3.972819 0.000000 2.983365 4.345550 2.902163 3.090539 1.109825 2.183907 3.171707 2.168376 4.548484 3.127499 1.770766 0.000000 2.849093 4.112662 5.829814 2.179504 4.327574 2.868042 3.543061 4.627401 1.102184 2.508866 5.006537 4.876805 0.000000 4.070153 2.888223 5.358281 2.180556 4.649153 3.549713 2.862222 4.336959 1.102638 2.509851 5.454526 5.263799 1.798946 0.000000 3.152121 3.246979 5.070831 2.187672 4.065982 2.898923 2.899552 4.013767 1.103318 3.098645 4.564160 4.932637 1.784409 1.787159 0.000000 C6H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:9,5,4,6,8,7,1,3,2/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:15O1O1O1CCC3C3C3CHHHHHH/rB:;;;;s1s4s5;s2s4;s3s5s7;s4;s4;s5;s5;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 2.2976146 1.5785886 0.9722897 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= 2211 NPrTT= 11532 LenC2= 2136 LenP2D= 8064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.67D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -457.060435692375 -457.112770083332 -0.052334390958 -457.262498137543 -0.149728054210 -456.964257635005 0.298240502538 -457.299086320403 -0.334828685399 -457.322339686295 -0.023253365892 -457.322426608790 -0.000086922495 -457.322483389881 -0.000056781091 -457.322487932628 -0.000004542747 -457.322440053934 0.000047878695 -457.322438733134 0.000001320800 -457.322440227547 -0.000001494414 -457.322440246672 -0.000000019125 -457.322440252293 -0.000000005621 -457.322440253987 -0.000000001694 -457.322440254010 -0.000000000023 -457.322440254025 -0.000000000014 -457.322440254019 0.000000000006 -457.322440254 18 4.552912515676e+02 -1.915545878363e+03 5.801957276171e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14783961. IVT= 51184 IEndB= 51184 NGot= 939524096 MDV= 925673282 LenX= 925673282 LenY= 925662437 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14776861. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.74D-15 2.08D-09 XBig12= 1.37D+02 4.62D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.74D-15 2.08D-09 XBig12= 6.71D+01 2.33D+00. 45 vectors produced by pass 2 Test12= 4.74D-15 2.08D-09 XBig12= 1.14D-01 5.32D-02. 45 vectors produced by pass 3 Test12= 4.74D-15 2.08D-09 XBig12= 1.26D-04 1.31D-03. 32 vectors produced by pass 4 Test12= 4.74D-15 2.08D-09 XBig12= 2.92D-08 2.47D-05. 5 vectors produced by pass 5 Test12= 4.74D-15 2.08D-09 XBig12= 3.73D-12 2.88D-07. 1 vectors produced by pass 6 Test12= 4.74D-15 2.08D-09 XBig12= 6.22D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 218 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.412 2.808 74.998 -0.454 0.099 44.768 158.763 24.015 138.084 -1.128 0.365 75.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT299.600S 2017-04-25T16:47:17.000+02:00 -18.80882 -18.80772 -18.79359 -10.03203 -10.02795 -10.02729 -9.95597 -9.94879 -9.91367 -1.01064 -0.99162 -0.99003 -0.79800 -0.72135 -0.63909 -0.59774 -0.52533 -0.49576 -0.47615 -0.44465 -0.43606 -0.41710 -0.40361 -0.39564 -0.38775 -0.37586 -0.35426 -0.35238 -0.34429 -0.33442 -0.28384 -0.23190 -0.22401 -0.16031 -0.09956 -0.04327 0.06769 0.07659 0.08545 0.09370 0.12669 0.13327 0.14230 0.15246 0.15964 0.17280 0.18329 0.19090 0.20189 0.22320 0.24713 0.25894 0.27290 0.29081 0.30070 0.32766 0.34506 0.36105 0.37441 0.38391 0.40476 0.42404 0.44149 0.45734 0.45868 0.48798 0.50764 0.52088 0.58047 0.60209 0.64559 0.68491 0.71654 0.73945 0.75154 0.79295 0.80771 0.82887 0.86974 0.88316 0.89604 0.92832 0.95215 1.00336 1.04953 1.08689 1.08911 1.12848 1.30139 1.34214 1.61176 1.61493 1.65007 22.30095 22.43822 22.49475 22.56370 22.59576 22.62820 41.48460 41.48850 41.50598 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C H H H H H H -0.161326 -0.119351 -0.117715 -0.256263 -0.590124 0.163612 0.087119 0.093286 -0.678798 0.280760 0.295715 0.285244 0.246063 0.241932 0.229848 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.161326 -0.119351 -0.117715 0.024497 -0.009165 0.163612 0.087119 0.093286 0.039044 0.00000 -6.76239590e-01 -3.74081757e-01 6.67075972e-01 8.24119519e+01 2.80759468e+00 7.49981433e+01 -4.53922258e-01 9.94984026e-02 4.47675199e+01 -15.9561 -0.0007 -0.0006 -0.0004 1.2176 8.4964 49.9150 65.9820 124.4322 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 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 49.9074 65.9532 124.4246 218.4513 235.3851 306.8316 352.9372 400.0738 470.4810 497.3916 557.0844 614.1923 647.0640 728.5639 782.7951 852.5250 950.3647 975.4305 1009.1036 1083.3407 1114.7670 1144.7494 1180.5322 1186.8708 1226.0935 1257.7759 1384.6603 1392.1795 1467.8063 1475.2134 1625.3754 1680.8474 1690.1903 2917.0176 2989.7001 3008.0387 3072.9624 3107.8842 3116.8828 5.8588 3.5848 1.0281 3.1296 3.9123 13.6934 5.0562 6.0133 3.2642 3.9972 8.3997 3.7626 5.0808 3.1390 2.3686 2.0734 3.4943 1.3170 3.9849 1.5999 1.9529 3.2664 1.9085 1.7531 1.5320 3.0567 1.0692 1.1832 1.0456 1.0506 11.7532 12.5578 12.1484 1.0783 1.0660 1.0352 1.0938 1.1005 1.1013 0.0086 0.0092 0.0094 0.0880 0.1277 0.7596 0.3711 0.5671 0.4257 0.5826 1.5359 0.8363 1.2534 0.9817 0.8552 0.8878 1.8595 0.7383 2.3908 1.1063 1.4299 2.5220 1.5671 1.4550 1.3569 2.8491 1.2078 1.3511 1.3273 1.3471 18.2942 20.9036 20.4475 5.4058 5.6141 5.5188 6.0856 6.2630 6.3037 0.6082 17.4232 0.4247 1.1055 4.7237 6.7003 9.0768 5.6245 1.2148 7.0762 6.8012 0.3678 8.7456 4.0209 0.8700 18.3285 42.2183 2.7859 4.6425 17.8650 44.8009 46.5833 36.7747 16.9451 10.9557 69.1960 43.2517 16.9101 18.9106 6.2488 393.7558 27.4512 25.3890 9.9500 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