Gaussian 09 GINC-KIMIK2034 CBGUSER 000207582 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:15,12,13,14,9,11,10,5,8,6,7,16,4,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:26OOOO1C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHH/rB:;;;;s1;s2s6;s3s5;s5s6;s5;s7s8;s1;s2s12;s10;s10;s3s4s14;s9;s11;s12;s12;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5130.inp" -scrdir="/scratch/" chk=000207582.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 000207582 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 10 10 11 12 12 12 13 13 14 14 15 15 15 6 12 7 13 8 16 16 8 9 10 7 9 11 11 17 14 15 18 13 19 20 21 22 16 23 24 25 26 1.3915 1.4536 1.3721 1.4611 1.36 1.4523 1.1993 1.4144 1.4179 1.4536 1.4322 1.3811 1.3845 1.4131 1.0902 1.3604 1.4896 1.0902 1.5241 1.1053 1.1053 1.1058 1.1051 1.4412 1.0918 1.1016 1.1015 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 6 7 8 8 8 9 1 1 7 2 2 6 3 3 5 5 5 6 5 5 14 7 7 8 1 1 1 13 13 19 2 2 2 12 12 21 10 10 16 10 10 10 24 24 25 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 12 13 16 9 10 10 7 9 9 6 11 11 5 11 11 6 17 17 14 15 15 8 18 18 13 19 20 19 20 20 12 21 22 21 22 22 16 23 23 24 25 26 25 26 26 4 14 14 112.729 114.6419 120.8189 118.1956 118.133 123.6705 121.378 117.3658 121.2366 122.1387 117.2971 120.5422 122.3923 114.7341 122.873 119.5314 120.8339 119.6346 119.2792 119.5769 121.1439 117.6073 122.0612 120.3306 109.6981 108.1868 102.1312 112.4896 113.2848 110.4446 110.6579 106.8417 101.8759 112.4174 113.7104 110.6296 123.255 122.1598 114.5852 111.4366 111.4469 112.8693 107.3302 106.7116 106.714 111.3886 116.1208 132.4905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 12 12 6 6 6 13 13 7 7 7 16 16 8 8 9 9 10 10 8 8 10 10 8 8 9 9 1 1 9 9 1 1 7 7 2 2 6 6 3 3 5 5 5 5 15 15 5 5 5 14 14 14 1 1 1 19 19 19 20 20 20 10 10 23 23 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 6 6 12 12 12 7 7 13 13 13 8 8 16 16 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 7 9 13 19 20 6 11 12 21 22 5 11 4 14 3 11 3 11 6 17 6 17 14 15 14 15 2 11 2 11 5 17 5 17 8 18 8 18 7 18 7 18 16 23 16 23 24 25 26 24 25 26 2 21 22 2 21 22 2 21 22 3 4 3 4 -22.1723 159.4183 50.1963 -72.8471 170.6218 -13.1668 168.5293 41.6386 -81.0417 162.8656 0.1642 -179.5708 -179.9381 0.0814 179.3361 -0.9505 -0.3373 179.3761 0.9306 -179.1682 -179.4155 0.4857 0.2616 -179.7152 -179.3925 0.6307 2.4264 -179.3237 -179.2257 -0.9758 178.4038 -1.4985 -0.0079 -179.9103 179.2861 -1.0612 0.9537 -179.3936 179.7349 0.0759 0.0013 -179.6577 -0.0209 179.998 179.9556 -0.0255 59.5679 -60.3042 179.6266 -120.4085 119.7194 -0.3498 -61.1679 58.2044 -175.1088 59.2978 178.6701 -54.6432 -174.5635 -55.1912 71.4955 -0.1514 179.8732 179.831 -0.1444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6168 LenP2D= 21055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.55D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00670 0.00904 0.00961 0.01418 0.01531 0.01696 0.01787 0.01823 0.01923 0.01951 0.02011 0.02046 0.02096 0.02125 0.02140 0.02165 0.03365 0.04767 0.05488 0.05663 0.06521 0.07267 0.07316 0.10235 0.11380 0.11770 0.12604 0.14747 0.15407 0.16000 0.16005 0.16014 0.16028 0.17176 0.19814 0.20085 0.23369 0.23675 0.24065 0.24630 0.24980 0.25000 0.25026 0.26457 0.29062 0.29297 0.33054 0.33091 0.33118 0.33222 0.33290 0.33514 0.33552 0.33700 0.34634 0.34779 0.34797 0.35661 0.36334 0.36834 0.38204 0.38424 0.40708 0.41873 0.43239 0.45863 0.47085 0.48212 0.49064 0.49874 0.53015 0.97812 RFO step: Lambda=-4.09926494D-06. 1 2 3 0.00151356 0.00000418 0.00000000 0.00000476 0.00000230 0.00000230 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.67402 2.79704 2.65784 2.80206 2.64484 2.75355 2.35652 2.70401 2.68652 2.75799 2.70486 2.64482 2.65485 2.65743 2.06661 2.61387 2.85880 2.06433 2.89144 2.09260 2.08112 2.09124 2.08116 2.75485 2.06615 2.09043 2.09064 2.08166 1.96796 1.98243 2.11456 2.05607 2.06631 2.16078 2.12738 2.06240 2.09340 2.13343 2.05284 2.09691 2.12644 2.03105 2.12565 2.11234 2.10998 2.06082 2.07807 2.09696 2.10815 2.08162 2.09910 2.10237 1.91861 1.90718 1.84170 1.92964 1.94703 1.91751 1.92176 1.90060 1.83844 1.93043 1.95161 1.91839 2.16440 2.11395 2.00484 1.93921 1.93901 1.93934 1.86873 1.88795 1.88698 2.04050 2.01658 2.22605 -0.29670 2.84882 0.83481 -1.28578 2.93650 -0.23651 2.90733 0.77604 -1.34331 2.88297 0.00309 -3.12896 -3.13667 -0.00484 3.13269 -0.01896 -0.00014 3.13140 0.00985 -3.12156 -3.14103 0.01075 -0.00077 3.13989 -3.13303 0.00764 -0.02185 3.11743 3.11574 -0.02816 -3.13224 -0.00056 0.01320 -3.13830 -3.12457 0.00222 0.01922 -3.13718 3.13651 0.00975 0.00445 -3.12231 -0.00132 3.14013 3.14121 -0.00052 1.03455 -1.04398 3.13755 -2.10799 2.09666 -0.00498 -1.09695 1.00451 -3.13444 1.01016 3.11162 -1.02733 -3.13370 -1.03224 1.11199 0.00404 3.13465 -3.13742 -0.00681 -0.00023 -0.00004 -0.00027 0.00003 -0.00029 0.00010 -0.00038 -0.00009 0.00014 0.00012 0.00027 -0.00008 -0.00015 0.00017 -0.00003 -0.00009 -0.00010 -0.00001 -0.00006 -0.00004 0.00003 -0.00005 0.00002 0.00024 0.00004 0.00003 0.00004 0.00005 0.00017 0.00015 0.00012 0.00003 -0.00003 -0.00001 -0.00009 0.00006 0.00003 -0.00010 0.00011 -0.00002 0.00004 -0.00007 0.00002 -0.00006 0.00001 0.00005 0.00002 -0.00006 0.00004 -0.00002 0.00011 -0.00010 -0.00006 -0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00007 -0.00002 0.00005 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00005 0.00003 -0.00001 -0.00003 -0.00004 0.00006 -0.00014 0.00009 -0.00001 -0.00001 0.00002 0.00004 0.00003 -0.00004 -0.00004 0.00004 0.00006 0.00004 -0.00006 -0.00008 -0.00030 0.00019 -0.00002 0.00000 -0.00005 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00013 0.00011 0.00010 0.00009 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00008 0.00004 0.00006 0.00004 0.00000 0.00002 0.00006 0.00002 0.00004 -0.00023 0.00032 -0.00021 0.00033 -0.00011 -0.00017 -0.00044 -0.00006 -0.00052 0.00154 -0.00039 -0.00004 0.00026 0.00011 0.00040 -0.00013 0.00004 0.00054 0.00005 0.00026 0.00000 0.00002 0.00013 0.00021 -0.00014 0.00020 -0.00016 -0.00002 -0.00004 0.00000 0.00001 0.00006 0.00009 0.00088 0.00085 0.00025 -0.00017 -0.00007 -0.00045 0.00024 0.00021 -0.00024 0.00030 -0.00006 -0.00019 0.00031 -0.00012 -0.00021 -0.00005 0.00026 0.00027 -0.00039 0.00013 -0.00003 0.00032 -0.00028 -0.00044 0.00032 -0.00059 0.00092 -0.00019 -0.00008 -0.00026 0.00016 -0.00090 0.00088 0.00008 -0.00005 0.00039 -0.00005 -0.00034 0.00020 0.00028 0.00050 -0.00017 -0.00046 -0.00041 0.00071 -0.00114 0.00045 -0.00183 -0.00195 0.00199 0.00093 0.00119 0.00164 0.00008 -0.00142 -0.00245 -0.00199 -0.00064 -0.00176 -0.00534 0.00303 -0.00012 0.00106 -0.00143 -0.00025 -0.00058 -0.00099 0.00081 0.00040 0.00092 0.00182 -0.00048 0.00042 -0.00012 0.00147 0.00000 0.00159 -0.00061 -0.00021 -0.00072 -0.00032 0.00040 0.00084 -0.00112 -0.00068 0.00090 0.00046 -0.00021 -0.00066 0.00171 0.00164 0.00080 0.00074 -0.00045 -0.00055 -0.00056 0.00046 0.00036 0.00036 -0.00003 0.00058 0.00120 0.00067 0.00128 0.00190 0.00109 0.00169 0.00232 -0.00363 0.00581 -0.00357 0.00587 -0.00052 0.00016 -0.00032 0.00022 -0.00024 -0.00140 -0.00026 -0.00030 0.00010 0.00034 0.00018 -0.00007 -0.00037 -0.00009 -0.00017 -0.00055 -0.00050 -0.00007 -0.00035 -0.00036 0.00027 -0.00036 0.00024 0.00076 0.00016 0.00009 0.00009 0.00014 0.00150 0.00040 -0.00018 -0.00006 -0.00004 0.00009 -0.00010 0.00004 0.00006 -0.00041 0.00032 0.00008 0.00023 -0.00055 0.00031 -0.00020 0.00007 0.00013 -0.00014 -0.00002 0.00016 -0.00023 0.00051 -0.00028 0.00051 -0.00022 0.00042 -0.00104 0.00042 -0.00003 0.00020 -0.00016 0.00076 -0.00093 0.00016 0.00005 -0.00031 0.00011 0.00020 -0.00005 0.00009 -0.00009 0.00015 -0.00005 -0.00005 -0.00039 0.00045 -0.00004 0.00118 0.00220 -0.00332 -0.00222 -0.00231 -0.00401 -0.00102 0.00174 0.00287 0.00249 -0.00082 0.00030 -0.00131 0.00086 -0.00007 -0.00125 0.00057 -0.00061 0.00065 0.00089 -0.00003 0.00021 -0.00043 -0.00074 0.00026 -0.00006 0.00268 -0.00039 0.00163 -0.00143 -0.00035 -0.00058 0.00066 0.00043 -0.00208 -0.00206 0.00085 0.00086 -0.00061 -0.00064 0.00050 0.00048 0.00055 0.00030 0.00087 0.00062 0.00049 0.00027 0.00033 0.00016 -0.00005 0.00001 0.00252 0.00185 0.00135 0.00191 0.00124 0.00074 0.00143 0.00075 0.00026 -0.00075 0.00169 -0.00051 0.00192 -0.00062 -0.00001 -0.00076 0.00016 -0.00076 0.00015 -0.00065 -0.00034 0.00036 0.00045 0.00058 -0.00020 -0.00033 0.00046 -0.00012 -0.00029 -0.00050 -0.00005 -0.00022 -0.00016 0.00013 -0.00016 0.00008 0.00073 0.00013 0.00009 0.00010 0.00020 0.00159 0.00128 0.00067 0.00019 -0.00020 0.00001 -0.00054 0.00027 0.00026 -0.00064 0.00062 0.00002 0.00004 -0.00024 0.00019 -0.00040 0.00002 0.00038 0.00012 -0.00041 0.00029 -0.00026 0.00083 -0.00056 0.00007 0.00010 -0.00016 -0.00013 0.00023 -0.00010 -0.00007 0.00000 -0.00013 -0.00004 0.00025 -0.00001 0.00007 0.00006 -0.00014 0.00015 0.00038 0.00042 -0.00003 -0.00051 -0.00046 0.00033 -0.00070 0.00041 -0.00066 0.00026 -0.00133 -0.00128 -0.00112 -0.00236 -0.00093 0.00032 0.00042 0.00050 -0.00147 -0.00147 -0.00666 0.00390 -0.00019 -0.00019 -0.00086 -0.00086 0.00007 -0.00010 0.00078 0.00061 0.00049 0.00107 -0.00022 0.00036 0.00256 0.00109 0.00163 0.00016 -0.00096 -0.00080 -0.00006 0.00010 -0.00168 -0.00122 -0.00027 0.00018 0.00029 -0.00018 0.00029 -0.00018 0.00226 0.00194 0.00167 0.00135 0.00003 -0.00028 -0.00023 0.00062 0.00031 0.00036 0.00250 0.00242 0.00255 0.00259 0.00251 0.00264 0.00252 0.00245 0.00258 -0.00438 0.00749 -0.00408 0.00779 2.67340 2.79703 2.65708 2.80221 2.64409 2.75369 2.35587 2.70367 2.68688 2.75844 2.70544 2.64462 2.65452 2.65788 2.06649 2.61358 2.85829 2.06428 2.89123 2.09245 2.08124 2.09108 2.08124 2.75558 2.06628 2.09052 2.09074 2.08186 1.96955 1.98371 2.11523 2.05626 2.06611 2.16079 2.12684 2.06268 2.09366 2.13279 2.05346 2.09694 2.12648 2.03082 2.12584 2.11193 2.11000 2.06121 2.07820 2.09655 2.10843 2.08136 2.09993 2.10181 1.91868 1.90728 1.84153 1.92951 1.94725 1.91740 1.92169 1.90060 1.83830 1.93039 1.95186 1.91838 2.16447 2.11402 2.00470 1.93936 1.93938 1.93976 1.86870 1.88744 1.88652 2.04083 2.01589 2.22646 -0.29736 2.84908 0.83348 -1.28706 2.93538 -0.23887 2.90641 0.77636 -1.34289 2.88346 0.00163 -3.13043 3.13986 -0.00095 3.13250 -0.01914 -0.00099 3.13055 0.00992 -3.12166 -3.14025 0.01136 -0.00028 3.14097 -3.13325 0.00800 -0.01929 3.11852 3.11737 -0.02800 -3.13320 -0.00135 0.01314 -3.13819 -3.12625 0.00099 0.01895 -3.13699 3.13680 0.00957 0.00473 -3.12249 0.00094 -3.14111 -3.14030 0.00083 1.03458 -1.04426 3.13733 -2.10737 2.09698 -0.00462 -1.09446 1.00693 -3.13189 1.01274 3.11413 -1.02469 -3.13118 -1.02980 1.11457 -0.00034 -3.14105 -3.14150 0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000381 0.000099 0.009161 0.001513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.747682e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 10 10 11 12 12 12 13 13 14 14 15 15 15 6 12 7 13 8 16 16 8 9 10 7 9 11 11 17 14 15 18 13 19 20 21 22 16 23 24 25 26 1.415 1.4801 1.4065 1.4828 1.3996 1.4571 1.247 1.4309 1.4216 1.4595 1.4314 1.3996 1.4049 1.4062 1.0936 1.3832 1.5128 1.0924 1.5301 1.1074 1.1013 1.1066 1.1013 1.4578 1.0934 1.1062 1.1063 1.1016 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 6 7 8 8 8 9 1 1 7 2 2 6 3 3 5 5 5 6 5 5 14 7 7 8 1 1 1 13 13 19 2 2 2 12 12 21 10 10 16 10 10 10 24 24 25 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 12 13 16 9 10 10 7 9 9 6 11 11 5 11 11 6 17 17 14 15 15 8 18 18 13 19 20 19 20 20 12 21 22 21 22 22 16 23 23 24 25 26 25 26 26 4 14 14 112.7556 113.5847 121.1553 117.8039 118.3907 123.8033 121.8897 118.1671 119.9428 122.2366 117.619 120.1443 121.8361 116.3708 121.7908 121.028 120.8931 118.0764 119.0649 120.1471 120.788 119.2682 120.2696 120.4567 109.9283 109.2733 105.5214 110.5602 111.5565 109.865 110.1086 108.8964 105.3348 110.6056 111.819 109.9154 124.0107 121.1207 114.8686 111.1087 111.0969 111.1162 107.0701 108.1713 108.1161 116.9122 115.5417 127.5433 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 12 12 6 6 6 13 13 7 7 7 16 16 8 8 9 9 10 10 8 8 10 10 8 8 9 9 1 1 9 9 1 1 7 7 2 2 6 6 3 3 5 5 5 5 15 15 5 5 5 14 14 14 1 1 1 19 19 19 20 20 20 10 10 23 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 6 6 12 12 12 7 7 13 13 13 8 8 16 16 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 7 9 13 19 20 6 11 12 21 22 5 11 4 14 3 11 3 11 6 17 6 17 14 15 14 15 2 11 2 11 5 17 5 17 8 18 8 18 7 18 7 18 16 23 16 23 24 25 26 24 25 26 2 21 22 2 21 22 2 21 22 3 4 3 -16.9997 163.2255 47.8313 -73.6698 168.2493 -13.5509 166.5779 44.4638 -76.9658 165.1817 0.1773 -179.2763 180.2821 -0.2774 179.4899 -1.0861 -0.0078 179.4163 0.5643 -178.8522 -179.9676 0.616 -0.044 179.9027 -179.5092 0.4375 -1.2521 178.6158 178.5188 -1.6133 -179.4642 -0.0318 0.7564 -179.8111 -179.0246 0.127 1.1015 -179.747 179.7087 0.5588 0.2548 -178.8951 -0.0756 -180.0836 -180.022 -0.03 59.2752 -59.8158 179.7686 -120.7791 120.1299 -0.2856 -62.8508 57.5541 -179.5903 57.8778 178.2827 -58.8617 -179.548 -59.1431 63.7125 0.2316 -180.3976 -179.7609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:15,12,13,14,9,11,10,5,8,6,7,16,4,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:26OOOO1C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHH/rB:;;;;s1;s2s6;s3s5;s5s6;s5;s7s8;s1;s2s12;s10;s10;s3s4s14;s9;s11;s12;s12;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.887208 0.000000 5.517195 4.689561 0.000000 7.546016 6.878661 2.195026 0.000000 3.673337 4.194552 2.431213 4.047395 0.000000 1.391530 2.454520 4.125805 6.169473 2.418301 0.000000 2.462292 1.372122 3.598036 5.784241 2.822656 1.432187 0.000000 4.158501 3.637290 1.359964 3.451009 1.414363 2.767325 2.393136 0.000000 2.368643 3.711156 3.696261 5.459044 1.417899 1.381064 2.451512 2.430210 0.000000 4.899883 5.645041 2.831451 3.615497 1.453557 3.774996 4.273894 2.460082 2.531514 0.000000 3.721274 2.354185 2.335481 4.526637 2.483316 2.446115 1.384549 1.413088 2.852056 3.783149 0.000000 1.453615 2.455402 6.232373 8.369064 4.766550 2.369055 2.745966 4.926652 3.616427 6.100326 4.116382 0.000000 2.435019 1.461137 5.952310 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13232 0.85934 0.94583 0.90322 0.97383 1.17085 1.29615 0.15174 0.37195 0.44504 1.13230 0.85934 0.94674 0.89656 0.97342 1.17105 1.30111 0.13891 0.36267 0.45180 1.13236 0.85923 0.95408 0.89345 1.00325 1.20895 1.22955 0.12679 0.37221 0.45409 1.13244 0.85920 0.97601 0.82823 1.18833 1.19751 1.02695 0.29624 0.30699 0.35681 1.17421 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0.25470 0.51056 0.25658 0.51120 0.25155 0.51066 0.25665 0.51088 0.23363 0.50783 0.24814 0.50803 0.24905 0.51081 0.24561 -5.9350 4.4476 -0.0847 7.4170 -85.9429 -94.6391 -91.9328 17.2846 1.0255 -1.1709 4.8954 -3.8009 -1.0945 17.2846 1.0255 -1.1709 -158.6500 10.2929 -3.7000 0.5531 50.8467 -1.4594 -1.3095 -6.5047 -1.0062 3.1843 -3581.9209 -1120.0607 -120.2294 224.9609 20.8779 35.4346 3.1135 8.5361 1.3965 -913.9352 -644.3216 -213.1628 -13.5115 6.9990 -17.8733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:15,12,13,14,9,11,10,5,8,6,7,16,4,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:26OOOO1C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHH/rB:;;;;s1;s2s6;s3s5;s5s6;s5;s7s8;s1;s2s12;s10;s10;s3s4s14;s9;s11;s12;s12;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.929265 0.000000 5.624747 4.788296 0.000000 7.732509 7.093308 2.307185 0.000000 3.731130 4.252793 2.473687 4.152265 0.000000 1.415031 2.484875 4.209880 6.337130 2.455831 0.000000 2.488185 1.406467 3.676651 5.967071 2.846944 1.431350 0.000000 4.225946 3.694157 1.399591 3.587917 1.430903 2.811316 2.425490 0.000000 2.414715 3.750474 3.742646 5.570045 1.421645 1.399578 2.451001 2.442597 0.000000 4.956233 5.709759 2.864695 3.675308 1.459463 3.814481 4.304868 2.482632 2.541605 0.000000 3.762664 2.404973 2.384288 4.690841 2.478943 2.458072 1.404886 1.406249 2.835642 3.789260 0.000000 1.480129 2.469783 6.351522 8.584943 4.849329 2.411089 2.774038 5.005327 3.690964 6.187881 4.166198 0.000000 2.464910 1.482784 6.055794 8.354295 5.053836 2.783716 2.417773 4.831103 4.174555 6.488434 3.703367 1.530086 0.000000 6.163196 6.441509 2.465791 2.428117 2.450442 4.905002 5.083356 2.812230 3.775405 1.383199 4.217628 7.290942 7.415919 0.000000 5.235828 6.655568 4.377501 4.946690 2.576108 4.412394 5.270197 3.872608 3.012842 1.512811 5.054054 6.616730 7.179464 2.518729 0.000000 6.529775 6.132588 1.457114 1.247015 2.908403 5.149572 4.911929 2.488414 4.328333 2.508825 3.741895 7.446795 7.312986 1.457802 3.889568 0.000000 2.597650 4.624593 4.655817 6.254968 2.193978 2.143716 3.431193 3.447230 1.093602 2.808556 3.928806 4.027450 4.786352 4.176611 2.684932 5.011157 0.000000 4.654467 2.625071 2.600480 4.775497 3.467102 3.451061 2.171227 2.174446 3.928013 4.656619 1.092398 4.806778 4.071908 4.840393 6.014072 4.056864 5.021168 0.000000 2.121093 2.716134 6.409138 8.612561 5.026302 2.784723 3.017561 5.119572 3.967844 6.340245 4.283836 1.107359 2.181167 7.392386 6.804787 7.506288 4.330779 4.866678 0.000000 2.067847 3.437394 7.382984 9.595463 5.739247 3.306419 3.818946 6.017086 4.472730 7.011854 5.221635 1.101280 2.189114 8.186213 7.274196 8.434299 4.602910 5.862621 1.807721 0.000000 2.708987 2.118050 6.261389 8.511373 5.209226 3.050053 2.815623 5.052193 4.327507 6.591962 4.017044 2.181200 1.106639 7.529708 7.230598 7.468422 4.878425 4.406204 3.102239 2.536837 0.000000 3.435045 2.067662 6.850860 9.157260 6.051809 3.820981 3.301056 5.705775 5.219673 7.500476 4.466801 2.192404 1.101300 8.375716 8.231156 8.173106 5.834533 4.630990 2.538703 2.580966 1.807705 0.000000 7.105550 7.529366 3.435434 2.677495 3.457276 5.905743 6.163413 3.904458 4.692848 2.161469 5.309010 8.290875 8.474920 1.093359 2.746816 2.158985 4.926393 5.902194 8.386286 9.151964 8.565198 9.448194 0.000000 4.981883 6.637808 4.886139 5.623476 2.884193 4.322999 5.306935 4.227166 2.988513 2.172018 5.270421 6.433049 6.988155 3.254569 1.106209 4.541190 2.475616 6.269398 6.786477 6.978060 6.888744 8.074338 3.521737 0.000000 4.979816 6.657636 4.884432 5.617259 2.887730 4.326842 5.318877 4.228537 2.990142 2.171954 5.277399 6.323888 7.089930 3.250840 1.106318 4.538464 2.465271 6.279763 6.387004 6.937388 7.263457 8.103852 3.515330 1.779359 0.000000 6.336728 7.682435 4.885181 4.942885 3.496571 5.496050 6.284409 4.651002 4.098337 2.168585 5.933250 7.716149 8.259931 2.622600 1.101565 4.080388 3.775326 6.824467 7.881742 8.371593 8.296986 9.309571 2.384969 1.788067 1.787532 0.000000 1.1936847 0.3208640 0.2553647 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6147 LenP2D= 20923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.62D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -762.948823334333 -762.880198255262 0.068625079071 -763.090588367433 -0.210390112171 -763.080621273168 0.009967094265 -763.166252765049 -0.085631491880 -763.200540218159 -0.034287453110 -763.201158655837 -0.000618437678 -763.201395986022 -0.000237330185 -763.201410152820 -0.000014166798 -763.201411383342 -0.000001230522 -763.201178723307 0.000232660035 -763.201178967096 -0.000000243789 -763.201178952185 0.000000014911 -763.201179239756 -0.000000287571 -763.201179267963 -0.000000028208 -763.201179268609 -0.000000000646 -763.201179268824 -0.000000000215 -763.201179268869 -0.000000000045 -763.201179269 18 7.605353334416e+02 -3.906193022275e+03 1.321084466699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.33499676e+00 1.74980177e+00 -3.33429757e-02 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000311556 0.011387184 0.004069917 -0.006206138 -0.013097874 -0.003320139 0.003016536 -0.002658365 0.000022786 0.071765501 -0.037509359 -0.001558909 0.001518910 0.007933955 -0.000024584 0.000991823 -0.003250442 0.002197498 0.005328063 0.008904440 -0.002171703 -0.020861322 -0.008668552 0.000180949 0.011193053 0.000313768 0.000798945 -0.014164647 0.004128103 0.000080754 0.013588801 0.005708664 -0.000499441 -0.011799136 0.007939523 0.000350246 -0.010708237 -0.009739784 0.000793468 0.020115761 -0.005220872 -0.000231397 0.003247859 0.013544210 0.000332260 -0.045546835 0.018489280 0.000865226 -0.001756023 0.001408821 0.000114049 -0.000616830 -0.000643636 0.000041177 -0.003207938 -0.003853213 -0.001202637 -0.003916573 -0.007580177 -0.003118691 -0.004265596 0.004105635 -0.000317658 -0.004372148 0.007001512 0.002715799 0.000386825 0.001656067 0.000045730 -0.002929663 0.000913699 0.001959205 -0.002956381 0.001073243 -0.002013452 0.002465891 -0.002285832 -0.000109399 0.071765501 0.012368092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -763.214283584781 -763.214394313138 -0.000110728357 -763.214349634990 0.000044678147 -763.214399778108 -0.000050143117 -763.214401873205 -0.000002095098 -763.214171489167 0.000230384038 -763.214171917712 -0.000000428545 -763.214171764265 0.000000153447 -763.214171995044 -0.000000230780 -763.214172005506 -0.000000010462 -763.214172007123 -0.000000001617 -763.214172007350 -0.000000000227 -763.214172007345 0.000000000005 -763.214172007 13 7.597109883990e+02 -3.877447620201e+03 1.307189705370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818166 -18.816262 -18.813624 -18.749699 -10.025018 -9.990217 -9.986171 -9.983340 -9.983260 -9.982801 -9.953514 -9.938426 -9.928451 -9.922788 -9.922701 -9.913619 -1.009806 -1.007563 -0.975471 -0.939274 -0.807608 -0.770183 -0.727084 -0.704178 -0.675492 -0.665699 -0.630073 -0.589446 -0.572330 -0.553866 -0.510624 -0.503476 -0.488903 -0.466368 -0.453035 -0.430413 -0.415821 -0.411929 -0.405787 -0.401996 -0.393126 -0.387763 -0.376730 -0.371798 -0.364715 -0.362607 -0.349252 -0.341785 -0.322059 -0.310969 -0.300672 -0.291187 -0.278839 -0.245612 -0.224102 -0.219925 -0.196399 -0.097653 -0.045801 -0.035934 -0.001176 0.034841 0.053476 0.065340 0.068126 0.083525 0.084915 0.097084 0.111537 0.118994 0.129565 0.135370 0.139033 0.144889 0.152983 0.153960 0.157432 0.171060 0.183482 0.190968 0.211268 0.213208 0.220836 0.227568 0.235807 0.243197 0.248070 0.258683 0.263363 0.275737 0.279864 0.285973 0.291212 0.295160 0.304261 0.315963 0.325673 0.330263 0.341351 0.350573 0.358566 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1.816595 1.587636 1.601684 1.559686 1.357067 1.594881 1.391195 1.452469 1.279723 1.273530 1.387688 1.537721 1.514951 1.161431 1.442351 1.698425 1.370104 1.943878 2.349939 1.695687 1.661497 1.666108 2.131546 1.732120 2.051370 1.885267 2.451439 1.623980 1.966423 1.761523 1.679405 1.856969 2.256433 1.959125 2.208179 1.820636 1.863584 1.295177 1.290194 1.506977 2.024532 1.587240 1.513864 1.584865 1.485811 1.656745 1.253527 1.382670 1.471306 1.528236 1.918429 2.084538 1.717587 1.252894 1.702622 1.266101 1.159806 1.705675 1.255009 1.788012 1.305375 1.838316 1.809966 1.996468 1.440559 1.749725 1.577227 1.628705 2.047195 1.833541 1.969900 1.654714 2.204953 1.663111 2.064080 1.639835 2.208461 1.665769 2.104837 2.264820 1.577185 1.938809 1.593075 2.072209 1.963193 2.328977 2.153576 1.880395 2.105934 2.538994 2.465774 2.578305 2.286629 3.397201 2.362270 2.787239 2.124294 2.510055 2.615412 2.365790 2.541381 2.708681 2.425862 2.545298 2.695473 2.835916 2.653357 2.749403 2.991784 2.568934 2.878361 2.790033 2.806161 2.961239 2.887035 2.835571 2.832533 2.727989 2.600339 2.680681 2.552050 2.902258 2.942086 2.926342 2.739275 3.006590 2.686936 3.116944 2.800076 2.826487 2.773798 2.938638 5.240035 5.327022 5.445636 5.484539 57.407370 57.406150 57.410457 57.404458 57.391828 57.398312 57.400604 57.392508 57.401885 57.402332 57.393752 57.383058 105.846207 105.842878 105.840418 105.840708 7.597109883990D+02 PT1041.800S 2017-11-13T13:23:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C C C H H H H H H H H H H -0.250266 -0.233906 -0.233952 -0.168720 0.260374 0.222362 0.271154 0.204049 -0.558462 0.426144 -0.544957 -0.329376 -0.317377 -0.512870 -0.823661 0.103603 0.270896 0.292697 0.233450 0.232859 0.237249 0.232688 0.255493 0.244034 0.242918 0.243576 0.00000 -9.99022 -9.98617 -9.98334 -9.98326 -9.98280 -9.95351 -9.93843 -9.92845 -9.92279 -9.92270 -9.91362 -1.00981 -1.00756 -0.97547 -0.93927 -0.80761 -0.77018 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81817 -18.81626 -18.81362 -18.74970 -10.02502 -9.99022 -9.98617 -9.98334 -9.98326 -9.98280 -9.95351 -9.93843 -9.92845 -9.92279 -9.92270 -9.91362 -1.00981 -1.00756 -0.97547 -0.93927 -0.80761 -0.77018 -0.72708 -0.70418 -0.67549 -0.66570 -0.63007 -0.58945 -0.57233 -0.55387 -0.51062 -0.50348 -0.48890 -0.46637 -0.45304 -0.43041 -0.41582 -0.41193 -0.40579 -0.40200 -0.39313 -0.38776 -0.37673 -0.37180 -0.36472 -0.36261 -0.34925 -0.34178 -0.32206 -0.31097 -0.30067 -0.29119 -0.27884 -0.24561 -0.22410 -0.21993 -0.19640 -0.09765 -0.04580 -0.03593 -0.00118 0.03484 0.05348 0.06534 0.06813 0.08353 0.08491 0.09708 0.11154 0.11899 0.12956 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13237 0.85930 0.94853 0.91310 0.96066 1.15368 1.30150 0.16608 0.37084 0.45349 1.13238 0.85929 0.94976 0.91069 0.96229 1.15694 1.29690 0.16086 0.36459 0.45278 1.13239 0.85925 0.95346 0.90137 0.98244 1.20654 1.23130 0.14157 0.37647 0.45856 1.13254 0.85913 0.97918 0.85566 1.12477 1.22056 1.02596 0.28638 0.34991 0.37262 1.17425 0.81386 0.74415 0.47613 0.91684 0.89758 0.82660 -0.11124 -0.26243 0.23541 1.17434 0.81395 0.76300 0.29893 0.82651 0.88163 0.85767 -0.05692 -0.00906 0.21960 1.17438 0.81396 0.76794 0.30731 0.83096 0.88615 0.83503 -0.08342 -0.00444 0.21656 1.17440 0.81381 0.76805 0.35225 0.81847 0.90510 0.81986 -0.03028 -0.02609 0.19730 1.17428 0.81396 0.74169 0.62117 0.90520 0.94760 0.78932 0.13787 0.17228 0.25082 1.17447 0.81389 0.76471 0.36589 0.92238 0.91694 0.71478 -0.15089 -0.11971 0.20537 1.17426 0.81407 0.74198 0.58687 0.89328 0.95411 0.81025 0.14323 0.17511 0.24037 1.17439 0.81417 0.74751 0.61533 0.80068 0.85665 0.93920 0.11358 0.09836 0.15950 1.17439 0.81417 0.74835 0.61430 0.78525 0.86320 0.94677 0.10725 0.09933 0.16121 1.17432 0.81406 0.74766 0.56579 0.95108 0.88251 0.80525 0.15434 0.12885 0.26165 1.17417 0.81430 0.72246 0.73841 0.94426 0.86719 0.92829 0.25812 0.14410 0.21231 1.17461 0.81392 0.80122 0.24437 0.78108 0.90615 0.76216 0.06937 0.15539 0.16940 0.51131 0.22299 0.50487 0.20638 0.51045 0.25509 0.51193 0.25476 0.51042 0.25293 0.51180 0.25366 0.51004 0.23643 0.50605 0.25219 0.50610 0.25297 0.51009 0.24939 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C C C H H H H H H H H H H -0.259557 -0.246486 -0.243353 -0.206723 0.288851 0.230357 0.255561 0.207126 -0.554194 0.392153 -0.533528 -0.319359 -0.314227 -0.485508 -0.803609 0.122345 0.265700 0.288753 0.234466 0.233311 0.236652 0.234536 0.253532 0.241760 0.240922 0.240520 0.00000 -2.53328946e+00 1.76991421e+00 3.08740995e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4390 4.4987 0.0785 7.8552 -87.1549 -95.1033 -92.4039 17.8112 0.7690 -0.9442 4.3992 -3.5493 -0.8499 17.8112 0.7690 -0.9442 -188.9161 10.7472 -1.3070 1.1186 55.0412 0.9848 -3.0215 -6.0860 0.3598 2.7350 -3729.3517 -1131.8270 -122.5156 255.2112 15.2555 39.9195 1.2803 3.5780 -0.6534 -950.9995 -670.5979 -215.7301 -14.6046 4.4105 -16.5277 0 -763.214172 9.561E-9 2.426E-4 3.2706768,-2.6388316,-0.6318453,13.2422015,0.5716999,-0.7020023 C01 [X(C12H10O4)] -2.5332895 1.7699142 0.0308741 @ 0.000188228 -0.000363627 -0.000026679 0.000244360 0.000378508 -0.000083643 -0.000390014 0.000213290 0.000247821 -0.000308228 0.000202670 0.000500544 -0.000052289 -0.000223838 0.000016139 -0.000034013 0.000509357 -0.000014832 -0.000028940 -0.000614034 0.000042265 0.000415499 0.000018395 0.000094706 -0.000210395 0.000122705 0.000005950 0.000237134 0.000082147 0.000025978 -0.000369892 -0.000029529 0.000012679 -0.000029299 0.000017247 -0.000025427 -0.000098995 0.000007930 0.000082582 -0.000186752 0.000253433 0.000386139 -0.000088073 -0.000218240 -0.000090336 0.000525253 -0.000482700 -0.001248550 0.000024254 -0.000032517 -0.000007534 0.000100693 0.000013821 0.000010567 -0.000026433 0.000007402 0.000043085 -0.000000660 0.000039108 0.000022519 -0.000010660 -0.000003870 -0.000051358 0.000007818 -0.000028081 -0.000021679 0.000037579 0.000016808 0.000050575 0.000011440 0.000014135 0.000035760 0.000001554 0.000050282 -0.000018615 0.000040829 0.000049197 0.000011343 208.12599999999992 AuxInfo=1/0/N:15,12,13,14,9,11,10,5,8,6,7,16,4,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:26OOOO1C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHH/rB:;;;;s1;s2s6;s3s5;s5s6;s5;s7s8;s1;s2s12;s10;s10;s3s4s14;s9;s11;s12;s12;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000207582 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:15,12,13,14,9,11,10,5,8,6,7,16,4,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:26OOOO1C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHH/rB:;;;;s1;s2s6;s3s5;s5s6;s5;s7s8;s1;s2s12;s10;s10;s3s4s14;s9;s11;s12;s12;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5588.inp" -scrdir="/scratch/" chk=000207582-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 000207582 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001248 0.000244 0.008266 0.002268 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.567546e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1047.3327448346 180 424 180 57 57 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:15,12,13,14,9,11,10,5,8,6,7,16,4,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:26OOOO1C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHH/rB:;;;;s1;s2s6;s3s5;s5s6;s5;s7s8;s1;s2s12;s10;s10;s3s4s14;s9;s11;s12;s12;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.929265 0.000000 5.624747 4.788296 0.000000 7.732508 7.093308 2.307184 0.000000 3.731130 4.252793 2.473688 4.152265 0.000000 1.415031 2.484876 4.209881 6.337130 2.455830 0.000000 2.488185 1.406467 3.676651 5.967070 2.846944 1.431351 0.000000 4.225946 3.694157 1.399591 3.587917 1.430903 2.811316 2.425489 0.000000 2.414715 3.750473 3.742647 5.570046 1.421645 1.399578 2.451001 2.442598 0.000000 4.956233 5.709759 2.864695 3.675309 1.459464 3.814480 4.304867 2.482632 2.541606 0.000000 3.762664 2.404973 2.384289 4.690841 2.478943 2.458073 1.404886 1.406250 2.835642 3.789260 0.000000 1.480129 2.469783 6.351523 8.584943 4.849329 2.411090 2.774038 5.005327 3.690964 6.187882 4.166198 0.000000 2.464910 1.482784 6.055795 8.354295 5.053836 2.783717 2.417773 4.831103 4.174555 6.488434 3.703367 1.530085 0.000000 6.163196 6.441510 2.465791 2.428117 2.450443 4.905002 5.083356 2.812230 3.775405 1.383199 4.217629 7.290943 7.415919 0.000000 5.235829 6.655568 4.377501 4.946690 2.576108 4.412393 5.270196 3.872608 3.012842 1.512810 5.054054 6.616730 7.179464 2.518729 0.000000 6.529774 6.132588 1.457113 1.247015 2.908403 5.149571 4.911929 2.488414 4.328332 2.508824 3.741896 7.446795 7.312986 1.457802 3.889568 0.000000 2.597650 4.624592 4.655817 6.254968 2.193977 2.143715 3.431193 3.447230 1.093601 2.808556 3.928806 4.027450 4.786352 4.176611 2.684932 5.011156 0.000000 4.654467 2.625071 2.600480 4.775497 3.467102 3.451061 2.171227 2.174446 3.928013 4.656619 1.092398 4.806778 4.071908 4.840393 6.014072 4.056863 5.021167 0.000000 2.121092 2.716134 6.409138 8.612561 5.026302 2.784723 3.017561 5.119572 3.967843 6.340245 4.283835 1.107359 2.181167 7.392386 6.804787 7.506288 4.330779 4.866679 0.000000 2.067846 3.437394 7.382984 9.595463 5.739247 3.306419 3.818946 6.017086 4.472729 7.011854 5.221635 1.101280 2.189114 8.186213 7.274196 8.434298 4.602910 5.862621 1.807720 0.000000 2.708987 2.118051 6.261390 8.511373 5.209226 3.050054 2.815624 5.052193 4.327507 6.591962 4.017044 2.181200 1.106639 7.529709 7.230598 7.468422 4.878426 4.406204 3.102239 2.536837 0.000000 3.435045 2.067662 6.850860 9.157259 6.051809 3.820982 3.301056 5.705775 5.219673 7.500476 4.466801 2.192403 1.101300 8.375716 8.231156 8.173106 5.834533 4.630990 2.538703 2.580966 1.807705 0.000000 7.105550 7.529366 3.435434 2.677496 3.457276 5.905742 6.163412 3.904458 4.692848 2.161469 5.309011 8.290875 8.474920 1.093359 2.746815 2.158985 4.926393 5.902194 8.386285 9.151964 8.565198 9.448194 0.000000 4.981883 6.637808 4.886139 5.623476 2.884193 4.322998 5.306934 4.227167 2.988513 2.172018 5.270421 6.433049 6.988155 3.254569 1.106209 4.541189 2.475616 6.269398 6.786477 6.978060 6.888744 8.074338 3.521737 0.000000 4.979816 6.657636 4.884432 5.617259 2.887730 4.326841 5.318877 4.228537 2.990142 2.171953 5.277399 6.323888 7.089930 3.250840 1.106318 4.538463 2.465271 6.279763 6.387003 6.937388 7.263457 8.103852 3.515329 1.779360 0.000000 6.336728 7.682435 4.885181 4.942885 3.496571 5.496050 6.284409 4.651003 4.098337 2.168585 5.933250 7.716149 8.259932 2.622600 1.101566 4.080388 3.775327 6.824467 7.881742 8.371593 8.296987 9.309571 2.384968 1.788068 1.787532 0.000000 C12H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:15,12,13,14,9,11,10,5,8,6,7,16,4,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:26OOOO1C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHH/rB:;;;;s1;s2s6;s3s5;s5s6;s5;s7s8;s1;s2s12;s10;s10;s3s4s14;s9;s11;s12;s12;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1936846 0.3208640 0.2553647 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= 6786 NPrTT= 35346 LenC2= 6147 LenP2D= 20923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.62D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -762.966458966140 -762.820640056279 0.145818909860 -763.075704686675 -0.255064630395 -763.134480942937 -0.058776256263 -763.204652957922 -0.070172014984 -763.213423727985 -0.008770770063 -763.214253490612 -0.000829762628 -763.214367330746 -0.000113840133 -763.214390297219 -0.000022966473 -763.214175076399 0.000215220819 -763.214175115085 -0.000000038685 -763.214175504716 -0.000000389632 -763.214175644067 -0.000000139351 -763.214175673061 -0.000000028993 -763.214175676951 -0.000000003890 -763.214175677347 -0.000000000396 -763.214175677400 -0.000000000052 -763.214175677395 0.000000000005 -763.214175677 18 7.597109708561e+02 -3.877447555898e+03 1.307189664530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662805. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.66D-15 1.23D-09 XBig12= 8.67D+02 2.21D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 2.72D+02 2.37D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 1.78D+00 1.08D-01. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 1.51D-03 3.36D-03. 62 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 2.17D-07 3.53D-05. 14 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 1.71D-11 3.87D-07. 2 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 2.59D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.195 -4.603 142.349 -0.395 0.659 69.518 533.248 -38.683 304.635 -2.517 5.509 108.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1335.700S 2017-11-13T13:29:12.000+01:00 -18.81817 -18.81626 -18.81362 -18.74970 -10.02502 -9.99022 -9.98617 -9.98334 -9.98326 -9.98280 -9.95352 -9.93843 -9.92845 -9.92279 -9.92270 -9.91362 -1.00981 -1.00756 -0.97547 -0.93927 -0.80761 -0.77018 -0.72708 -0.70418 -0.67549 -0.66570 -0.63007 -0.58945 -0.57233 -0.55387 -0.51062 -0.50348 -0.48890 -0.46637 -0.45304 -0.43041 -0.41582 -0.41193 -0.40579 -0.40200 -0.39313 -0.38776 -0.37673 -0.37180 -0.36472 -0.36261 -0.34925 -0.34178 -0.32206 -0.31097 -0.30067 -0.29119 -0.27884 -0.24561 -0.22410 -0.21993 -0.19640 -0.09765 -0.04580 -0.03593 -0.00118 0.03484 0.05348 0.06534 0.06813 0.08352 0.08491 0.09708 0.11154 0.11899 0.12956 0.13537 0.13903 0.14489 0.15298 0.15396 0.15743 0.17106 0.18348 0.19097 0.21127 0.21321 0.22084 0.22757 0.23581 0.24320 0.24807 0.25868 0.26337 0.27573 0.27986 0.28597 0.29122 0.29516 0.30426 0.31596 0.32567 0.33026 0.34135 0.35058 0.35857 0.36802 0.37856 0.39298 0.39650 0.40423 0.40538 0.41155 0.41794 0.43089 0.43324 0.44095 0.45615 0.47794 0.49874 0.50413 0.52746 0.53098 0.56180 0.58730 0.60062 0.60558 0.62099 0.64816 0.69700 0.73330 0.75248 0.75889 0.77638 0.80815 0.81406 0.82634 0.83549 0.84397 0.85350 0.87085 0.87561 0.89302 0.90255 0.94778 0.97566 0.97947 0.99425 1.01057 1.04261 1.05319 1.06029 1.07143 1.07507 1.11419 1.12164 1.12469 1.15588 1.18125 1.22106 1.23554 1.30034 1.31829 1.35736 1.40230 1.65588 1.73217 1.75716 1.79341 22.24997 22.43632 22.45584 22.49890 22.54859 22.56322 22.58132 22.60814 22.65813 22.70985 22.72076 22.77339 41.50475 41.53539 41.55407 41.56271 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C C C H H H H H H H H H H -0.259556 -0.246487 -0.243361 -0.206724 0.288792 0.230351 0.255566 0.207160 -0.554166 0.392146 -0.533528 -0.319331 -0.314256 -0.485518 -0.803603 0.122356 0.265700 0.288752 0.234458 0.233308 0.236660 0.234540 0.253533 0.241760 0.240923 0.240524 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C C C C C -0.259556 -0.246487 -0.243361 -0.206724 0.288792 0.230351 0.255566 0.207160 -0.288466 0.392146 -0.244776 0.148435 0.156944 -0.231985 -0.080396 0.122356 0.00000 -2.51510802e+00 1.79574376e+00 2.60495006e-02 2.53195233e+02 -4.60325813e+00 1.42348988e+02 -3.94835826e-01 6.59122899e-01 6.95175411e+01 -8.6482 -8.3242 0.0004 0.0007 0.0010 2.6690 63.8177 78.7372 124.0464 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.7797 78.7266 124.0418 167.1113 181.3471 185.0011 206.8711 249.2195 285.2652 317.0285 333.8481 373.7720 392.3649 447.0111 462.3293 484.7518 496.5952 528.2235 541.4955 569.7861 652.6732 654.2787 691.5000 699.7609 723.2765 732.5510 766.2730 825.3429 862.9253 871.8504 871.9613 886.4296 888.7943 985.1055 1002.4798 1030.6575 1045.2591 1051.5766 1087.5247 1107.9475 1117.1286 1173.7522 1204.3061 1221.8663 1234.6549 1247.3005 1275.6801 1346.2860 1351.0417 1373.8318 1389.8657 1400.3994 1434.2110 1458.4104 1461.9115 1466.5960 1470.2066 1498.0249 1546.7895 1603.6836 1632.5054 1682.8810 2981.7900 3000.7969 3012.0422 3058.1684 3104.4206 3105.5765 3108.2295 3168.2437 3171.3225 3186.8305 5.8274 3.9955 5.8296 1.6156 4.7424 4.6634 1.6905 4.6753 4.3322 2.8862 5.3529 6.3790 7.2786 3.1438 5.8469 5.0107 6.1148 5.9825 4.2486 3.9156 4.8895 4.8147 5.3475 3.8233 6.0549 3.6258 6.5216 5.1316 1.4739 1.7792 2.5141 2.6059 1.5480 2.5091 1.9044 3.3992 1.5744 3.7147 1.9561 3.7290 3.5983 2.9720 1.1860 2.0905 1.3164 1.2123 2.3867 1.6263 1.3444 2.5295 3.7916 1.3961 4.5401 1.1159 1.1695 1.0457 1.1052 4.4116 8.5407 7.4646 7.8996 10.2939 1.0381 1.0675 1.0617 1.0969 1.0985 1.0987 1.1044 1.0912 1.0920 1.0927 0.0140 0.0146 0.0528 0.0266 0.0919 0.0940 0.0426 0.1711 0.2077 0.1709 0.3515 0.5251 0.6602 0.3701 0.7363 0.6937 0.8885 0.9835 0.7340 0.7490 1.2272 1.2144 1.5066 1.1030 1.8662 1.1464 2.2562 2.0596 0.6466 0.7968 1.1262 1.2064 0.7205 1.4346 1.1276 2.1274 1.0135 2.4202 1.3631 2.6970 2.6458 2.4124 1.0134 1.8388 1.1823 1.1113 2.2884 1.7367 1.4459 2.8129 4.3154 1.6131 5.5023 1.3984 1.4726 1.3252 1.4075 5.8329 12.0395 11.3108 12.4040 17.1766 5.4383 5.6637 5.6753 6.0440 6.2375 6.2433 6.2867 6.4536 6.4708 6.5386 0.0245 7.1500 5.2017 0.1940 0.2508 0.5748 1.0936 4.2378 1.3802 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