Gaussian 09 GINC-KIMIK2109 CBGUSER 000121659 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:12,8,9,6,7,15,14,11,5,3,13,4,10,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:25O1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s3;;s3;s3;s5s6;s5s7;s1s4;s4;s5;s2s11;s10;s13s14;s6;s7;s8;s9;s11;s14;s12;s12;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10932.inp" -scrdir="/scratch/" chk=000121659.chk nprocshared=8 mem=21GB #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 000121659 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 16 16 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 11 11 12 12 12 13 14 14 15 10 13 4 6 7 10 11 8 9 12 8 16 9 17 18 19 14 13 20 22 23 24 15 15 21 25 1.2273 1.2261 1.4742 1.3948 1.3949 1.4914 1.3409 1.3949 1.3949 1.4914 1.3949 1.0873 1.3949 1.0874 1.0867 1.0868 1.4782 1.4782 1.0863 1.0953 1.0954 1.0945 1.4741 1.3332 1.0845 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 10 8 8 9 3 3 8 3 3 9 5 5 6 5 5 7 1 1 4 4 4 13 5 5 5 22 22 23 2 2 11 10 10 15 13 13 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 10 11 11 9 12 12 8 16 16 9 17 17 6 18 18 7 19 19 4 14 14 13 20 20 22 23 24 23 24 24 11 15 15 15 21 21 14 25 25 119.9946 120.0017 120.0037 120.6617 119.4834 119.8498 119.9962 119.9949 120.0089 119.9926 120.8621 119.1453 120.0038 120.8578 119.1384 120.0073 120.6777 119.3148 119.9965 120.6861 119.3173 122.1554 120.1164 117.7264 122.1557 121.6674 116.1767 111.1535 111.1337 110.0759 106.9888 108.6893 108.6983 121.2528 121.2334 117.5136 121.6732 117.5466 120.7797 121.0754 117.8632 121.0614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 4 4 7 7 4 4 6 6 3 3 11 11 3 3 10 10 9 9 12 12 8 8 12 12 8 8 8 9 9 9 3 3 16 16 3 3 17 17 1 1 4 4 4 4 20 20 2 2 11 11 10 10 21 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 10 11 10 11 8 16 8 16 9 17 9 17 1 14 1 14 13 20 13 20 6 18 6 18 7 19 7 19 22 23 24 22 23 24 5 18 5 18 5 19 5 19 15 21 15 21 2 15 2 15 14 25 14 25 13 25 13 25 -90.82 90.0034 89.1712 -90.0054 -179.9948 0.0865 0.014 -179.9048 -179.9957 -0.0793 -0.0045 179.9119 1.8782 -178.621 -178.9482 0.5526 179.3018 -0.5687 0.1185 -179.7521 0.005 179.8554 -179.9494 -0.0991 0.0044 -179.8642 179.9589 0.0903 -149.7663 -30.7239 89.7541 30.2792 149.3216 -90.2004 -0.0142 -179.8666 179.9059 0.0535 -0.0047 179.8657 -179.9225 -0.0521 178.8138 -0.9313 -0.6976 179.5573 179.4926 -0.6613 -0.6302 179.2159 -179.6346 0.3232 0.5193 -179.5229 0.1533 -179.803 179.8903 -0.0661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5567 LenP2D= 19148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.91D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00471 0.00878 0.00926 0.01251 0.01637 0.01675 0.01884 0.01949 0.02023 0.02143 0.02152 0.02157 0.02161 0.02169 0.02189 0.02219 0.02265 0.02287 0.04269 0.04409 0.07091 0.07314 0.15274 0.15669 0.15986 0.15995 0.15999 0.16004 0.16012 0.16031 0.16109 0.16273 0.20036 0.22043 0.22216 0.22924 0.23858 0.24607 0.24781 0.24988 0.25038 0.26202 0.30704 0.32599 0.33490 0.33768 0.34199 0.34242 0.34385 0.34612 0.34986 0.35125 0.35164 0.35190 0.35311 0.35465 0.35574 0.36969 0.40643 0.42467 0.44480 0.46018 0.46522 0.47587 0.48128 0.54338 0.60317 0.72615 0.92093 RFO step: Lambda=-5.43331456D-08. 1 2 0.00069457 0.00000037 0.00000031 0.00000017 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 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 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 2.40445 2.41416 2.80044 2.69403 2.69268 2.86207 2.61234 2.68494 2.68184 2.86595 2.65760 2.07102 2.66146 2.06347 2.07217 2.07203 2.81439 2.78702 2.07061 2.08618 2.08630 2.09326 2.81372 2.57842 2.07061 2.07053 2.09292 2.13342 2.05642 2.10105 2.12537 2.05667 2.05590 2.11273 2.11428 2.11408 2.08653 2.08203 2.10595 2.08894 2.08826 2.11325 2.08401 2.08587 2.12070 2.08248 2.08001 2.13944 2.07882 2.06467 2.15759 2.11510 2.01001 1.94692 1.94826 1.93397 1.88894 1.87076 1.87150 2.12032 2.10760 2.05518 2.13136 2.01008 2.14155 2.10019 2.03754 2.14545 -2.58263 0.54378 0.59092 -2.56585 -3.10477 0.07263 0.00626 -3.09953 3.09695 -0.03501 -0.01332 3.13790 0.03562 -3.13018 -3.09138 0.02600 -3.12178 0.05494 0.00500 -3.10147 -0.00086 3.12947 -3.11713 0.01321 -0.00632 3.13497 3.10992 -0.03197 -2.63220 -0.51648 1.56817 0.53557 2.65129 -1.54725 0.00075 -3.12958 3.10663 -0.02370 0.01368 -3.12761 -3.13755 0.00435 3.07916 -0.04160 -0.03908 3.12334 3.13083 -0.02464 -0.04397 3.08375 3.13975 -0.00121 0.01192 -3.12903 0.01956 -3.12271 3.13875 -0.00351 0.00000 0.00010 0.00002 0.00001 -0.00001 0.00001 0.00005 0.00001 0.00001 0.00003 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00005 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00008 0.00003 0.00004 0.00008 0.00004 0.00001 0.00002 0.00004 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00002 0.00000 0.00004 0.00003 0.00001 0.00003 0.00007 -0.00003 -0.00004 0.00005 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00006 0.00001 0.00006 -0.00007 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00006 -0.00007 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00006 -0.00004 -0.00003 -0.00005 0.00008 -0.00003 0.00006 -0.00006 0.00000 -0.00002 -0.00037 0.00000 -0.00035 0.00001 0.00004 -0.00001 0.00002 -0.00013 0.00012 -0.00011 0.00014 0.00122 0.00090 0.00155 0.00123 -0.00043 -0.00021 -0.00077 -0.00054 -0.00002 -0.00001 -0.00001 -0.00001 -0.00010 -0.00005 -0.00010 -0.00005 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00007 0.00007 0.00004 0.00004 0.00016 0.00011 -0.00008 -0.00013 -0.00129 -0.00088 -0.00098 -0.00057 0.00017 0.00001 -0.00004 -0.00020 0.00013 0.00009 0.00029 0.00025 0.00022 0.00026 -0.00023 -0.00019 0.00000 0.00009 -0.00004 -0.00003 -0.00007 -0.00007 0.00003 0.00002 0.00000 0.00004 0.00002 0.00001 0.00003 0.00004 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00007 0.00005 -0.00001 -0.00009 0.00011 0.00002 0.00002 -0.00004 -0.00005 0.00012 -0.00007 0.00002 0.00007 -0.00008 0.00001 0.00006 -0.00007 -0.00004 0.00004 0.00000 -0.00006 0.00009 -0.00003 -0.00009 0.00012 -0.00004 -0.00001 0.00002 -0.00002 -0.00006 0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00004 0.00007 -0.00003 0.00003 -0.00005 0.00002 -0.00001 0.00040 0.00011 0.00052 -0.00006 -0.00019 -0.00018 -0.00030 0.00036 -0.00010 0.00047 0.00002 0.00058 0.00039 0.00019 0.00000 -0.00060 -0.00039 -0.00020 0.00001 0.00019 0.00003 0.00017 0.00001 0.00010 -0.00002 0.00013 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00007 -0.00002 -0.00015 0.00001 -0.00003 0.00013 -0.00044 -0.00032 0.00001 0.00014 -0.00015 -0.00022 0.00004 -0.00003 0.00030 0.00035 0.00011 0.00016 -0.00025 -0.00007 -0.00030 -0.00012 0.00012 -0.00008 0.00020 0.00000 0.00001 0.00013 0.00005 0.00000 -0.00002 0.00002 0.00007 0.00002 0.00001 0.00008 0.00005 0.00001 0.00006 0.00003 -0.00001 -0.00001 0.00004 0.00000 0.00001 0.00003 0.00004 -0.00002 0.00005 0.00006 0.00000 0.00003 0.00008 -0.00009 0.00001 0.00004 -0.00013 0.00009 0.00002 0.00002 -0.00005 -0.00001 0.00014 -0.00013 0.00003 0.00012 -0.00015 -0.00001 0.00006 -0.00005 -0.00004 0.00001 0.00003 -0.00010 0.00011 -0.00002 -0.00009 0.00018 -0.00011 0.00000 0.00002 0.00002 -0.00009 0.00002 0.00004 0.00005 -0.00004 -0.00001 -0.00009 0.00015 -0.00007 0.00009 -0.00011 0.00002 -0.00003 0.00004 0.00011 0.00018 -0.00005 -0.00015 -0.00019 -0.00028 0.00023 0.00002 0.00037 0.00016 0.00180 0.00129 0.00174 0.00123 -0.00103 -0.00060 -0.00097 -0.00054 0.00018 0.00002 0.00015 0.00000 0.00000 -0.00007 0.00003 -0.00005 0.00004 -0.00006 0.00001 0.00002 -0.00008 -0.00001 -0.00008 0.00007 0.00002 0.00017 -0.00028 -0.00021 -0.00007 0.00001 -0.00144 -0.00109 -0.00094 -0.00060 0.00047 0.00036 0.00007 -0.00004 -0.00012 0.00003 -0.00001 0.00014 0.00034 0.00018 -0.00003 -0.00019 2.40446 2.41428 2.80048 2.69403 2.69266 2.86209 2.61242 2.68497 2.68186 2.86603 2.65765 2.07103 2.66152 2.06350 2.07215 2.07202 2.81443 2.78702 2.07061 2.08621 2.08634 2.09324 2.81378 2.57848 2.07061 2.07057 2.09300 2.13333 2.05643 2.10108 2.12524 2.05677 2.05592 2.11275 2.11423 2.11407 2.08667 2.08190 2.10598 2.08906 2.08811 2.11324 2.08407 2.08582 2.12065 2.08250 2.08003 2.13934 2.07893 2.06465 2.15750 2.11528 2.00990 1.94692 1.94828 1.93398 1.88885 1.87077 1.87154 2.12037 2.10756 2.05517 2.13127 2.01023 2.14148 2.10028 2.03743 2.14548 -2.58266 0.54382 0.59103 -2.56568 -3.10482 0.07248 0.00607 -3.09981 3.09718 -0.03499 -0.01296 3.13806 0.03742 -3.12890 -3.08964 0.02723 -3.12281 0.05434 0.00403 -3.10200 -0.00068 3.12949 -3.11697 0.01321 -0.00631 3.13490 3.10995 -0.03202 -2.63216 -0.51653 1.56818 0.53559 2.65121 -1.54726 0.00066 -3.12950 3.10664 -0.02352 0.01339 -3.12782 -3.13762 0.00435 3.07772 -0.04270 -0.04002 3.12274 3.13130 -0.02428 -0.04390 3.08371 3.13963 -0.00118 0.01191 -3.12890 0.01990 -3.12252 3.13872 -0.00370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000015 0.004172 0.000695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.831410e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 11 11 12 12 12 13 14 14 15 10 13 4 6 7 10 11 8 9 12 8 16 9 17 18 19 14 13 20 22 23 24 15 15 21 25 1.2724 1.2775 1.4819 1.4256 1.4249 1.5145 1.3824 1.4208 1.4192 1.5166 1.4063 1.0959 1.4084 1.0919 1.0965 1.0965 1.4893 1.4748 1.0957 1.104 1.104 1.1077 1.489 1.3644 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 6 3 3 10 8 8 9 3 3 8 3 3 9 5 5 6 5 5 7 1 1 4 4 4 13 5 5 5 22 22 23 2 2 11 10 10 15 13 13 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 10 11 11 9 12 12 8 16 16 9 17 17 6 18 18 7 19 19 4 14 14 13 20 20 22 23 24 23 24 24 11 15 15 15 21 21 14 25 25 119.9155 122.2362 117.824 120.3811 121.7747 117.8388 117.7942 121.0503 121.1392 121.1278 119.5493 119.2915 120.662 119.6872 119.6486 121.0806 119.4049 119.5114 121.5069 119.3174 119.1757 122.5811 119.1078 118.2969 123.6208 121.1864 115.165 111.5503 111.6272 110.8081 108.228 107.1865 107.2293 121.4854 120.7566 117.7532 122.118 115.1692 122.7015 120.3319 116.7427 122.9254 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 6 6 7 7 4 4 7 7 4 4 6 6 3 3 11 11 3 3 10 10 9 9 12 12 8 8 12 12 8 8 8 9 9 9 3 3 16 16 3 3 17 17 1 1 4 4 4 4 20 20 2 2 11 11 10 10 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 10 11 10 11 8 16 8 16 9 17 9 17 1 14 1 14 13 20 13 20 6 18 6 18 7 19 7 19 22 23 24 22 23 24 5 18 5 18 5 19 5 19 15 21 15 21 2 15 2 15 14 25 14 25 13 25 13 -147.9737 31.1564 33.8573 -147.0127 -177.8901 4.1613 0.3587 -177.5898 177.4422 -2.0058 -0.7634 179.7886 2.0408 -179.3464 -177.1229 1.49 -178.865 3.1477 0.2863 -177.701 -0.0494 179.3056 -178.5981 0.7568 -0.362 179.6206 178.1854 -1.832 -150.8141 -29.592 89.8493 30.6859 151.9079 -88.6508 0.0428 -179.3115 177.9965 -1.3577 0.7836 -179.1991 -179.7682 0.2491 176.423 -2.3836 -2.2392 178.9542 179.3831 -1.4119 -2.5193 176.6857 179.8943 -0.0693 0.6832 -179.2804 1.1208 -178.9178 179.8373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:12,8,9,6,7,15,14,11,5,3,13,4,10,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:25O1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s3;;s3;s3;s5s6;s5s7;s1s4;s4;s5;s2s11;s10;s13s14;s6;s7;s8;s9;s11;s14;s12;s12;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.323143 0.000000 2.905631 4.792397 0.000000 2.382989 3.572774 1.474213 0.000000 5.056502 7.359979 2.789741 4.263954 0.000000 3.566985 5.548008 1.394817 2.484903 2.416118 0.000000 3.567007 5.545669 1.394861 2.485029 2.415945 2.415977 0.000000 4.613720 6.810316 2.415858 3.765408 1.394911 1.394879 2.789609 0.000000 4.613703 6.808521 2.416022 3.765576 1.394875 2.789861 1.394868 2.415978 0.000000 1.227286 4.096321 2.576794 1.491358 5.185663 3.427289 3.414383 4.676739 4.667300 0.000000 3.571502 2.359903 2.432522 1.340906 5.060392 3.292284 3.292429 4.547917 4.548141 2.452113 0.000000 6.411207 8.788582 4.281123 5.755336 1.491382 3.781860 3.781854 2.500005 2.500149 6.640754 6.520815 0.000000 4.097149 1.226078 3.816524 2.468438 6.518796 4.645845 4.638066 5.962174 5.956205 2.870263 1.478249 7.988276 0.000000 2.347690 3.553338 3.902252 2.541715 6.611618 4.739803 4.714982 6.058766 6.039376 1.478150 2.850210 8.082350 2.445276 0.000000 3.553806 2.355964 4.352078 2.878073 7.141660 5.202466 5.181289 6.564802 6.548075 2.456014 2.524182 8.632997 1.474101 1.333239 0.000000 3.698836 5.393615 2.164212 2.711414 3.395646 1.087339 3.407091 2.146007 3.877111 3.485560 3.364617 4.644804 4.531092 4.622063 5.028144 0.000000 3.698894 5.389173 2.164266 2.711556 3.395531 3.407124 1.087411 3.876932 2.145981 3.462826 3.364753 4.644911 4.516705 4.576424 4.988828 4.315437 0.000000 5.362345 7.521006 3.396054 4.630768 2.161867 2.147345 3.876301 1.086749 3.405346 5.475046 5.353214 2.718498 6.717253 6.814802 7.315143 2.456524 4.963653 0.000000 5.362314 7.517966 3.396224 4.630939 2.161945 3.876579 2.147383 3.405432 1.086776 5.460607 5.353442 2.718906 6.707675 6.783950 7.288241 4.963858 2.456487 4.311140 0.000000 4.493710 2.594614 2.661066 2.123058 4.883408 3.354149 3.360879 4.430851 4.436114 3.458407 1.086266 6.260978 2.186765 3.933758 3.488501 3.503173 3.514552 5.199514 5.207390 0.000000 2.597485 4.454970 4.768939 3.514817 7.368662 5.549595 5.519333 6.824621 6.800014 2.200874 3.933567 8.806057 3.439873 1.084514 2.105602 5.399075 5.343327 7.545116 7.505312 5.017844 0.000000 7.032677 9.097208 4.786949 6.235197 2.145445 4.524292 4.025623 3.363399 2.655156 7.193220 6.899018 1.095320 8.364144 8.602539 9.083944 5.462372 4.714120 3.702152 2.469926 6.549646 9.358734 0.000000 7.034651 9.095983 4.786507 6.234709 2.145278 4.026349 4.522887 2.656434 3.361942 7.198514 6.897311 1.095423 8.365776 8.613012 9.092322 4.715350 5.460592 2.472590 3.700175 6.544394 9.372941 1.760916 0.000000 6.472036 9.463310 4.768534 6.216143 2.131364 4.263823 4.266156 3.013608 3.016970 6.895567 7.136730 1.094476 8.571686 8.368807 9.062336 5.083121 5.086755 3.132156 3.138138 7.012500 8.986107 1.779293 1.779477 0.000000 4.450995 2.618070 5.435091 3.961024 8.224698 6.262766 6.237753 7.633779 7.613307 3.450138 3.499353 9.716043 2.200450 2.108142 1.084093 6.027321 5.980698 8.359343 8.325854 4.369814 2.447573 10.157204 10.167939 10.144056 0.000000 1.4717906 0.3223049 0.2920206 -9.94035 -9.93933 -9.93382 -9.92040 -9.91535 -9.90976 -9.90961 -9.90467 -9.90458 -9.89009 -0.99642 -0.99416 -0.81087 -0.79081 -0.74693 -0.70500 -0.68768 -0.65119 -0.62820 -0.58222 -0.56112 -0.56035 -0.52612 -0.47592 -0.46839 -0.44736 -0.43358 -0.42570 -0.41502 -0.40713 -0.39182 -0.38470 -0.38466 -0.38156 -0.37970 -0.36770 -0.35855 -0.34519 -0.32269 -0.30926 -0.30886 -0.28191 -0.27175 -0.23522 -0.23253 -0.22289 -0.21898 -0.16022 -0.06197 -0.04234 -0.03798 -0.03152 0.07782 0.08195 0.08868 0.09185 0.10681 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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 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 -18.78061 -18.77881 -10.01020 -10.00684 -9.94686 -9.94035 -9.93933 -9.93382 -9.92040 -9.91535 -9.90976 -9.90961 -9.90467 -9.90458 -9.89009 -0.99642 -0.99416 -0.81087 -0.79081 -0.74693 -0.70500 -0.68768 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-199.6927 2.8605 -40.3936 -0.5637 -0.5495 0.1883 -862.6999 -693.6270 -175.1289 -0.6616 0.8743 5.9920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:12,8,9,6,7,15,14,11,5,3,13,4,10,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:25O1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s3;;s3;s3;s5s6;s5s7;s1s4;s4;s5;s2s11;s10;s13s14;s6;s7;s8;s9;s11;s14;s12;s12;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.456211 0.000000 2.956692 4.905844 0.000000 2.447084 3.670619 1.481927 0.000000 5.208603 7.528259 2.876799 4.357979 0.000000 4.267386 5.220779 1.425619 2.517095 2.461616 0.000000 2.911871 6.117289 1.424905 2.545420 2.467120 2.441119 0.000000 5.215013 6.573439 2.466385 3.814654 1.420811 1.406341 2.818284 0.000000 4.184663 7.301296 2.461858 3.831345 1.419170 2.809042 1.408387 2.431708 0.000000 1.272381 4.185891 2.600037 1.514542 5.313297 3.837524 3.097124 5.022304 4.484272 0.000000 3.654749 2.403173 2.502924 1.382393 5.196453 2.992321 3.745721 4.370495 4.912683 2.481994 0.000000 6.587367 8.978607 4.393169 5.874489 1.516595 3.853209 3.857848 2.557656 2.557362 6.794532 6.681561 0.000000 4.179003 1.277517 3.881465 2.518702 6.653579 4.440616 5.019986 5.831400 6.280652 2.908396 1.474828 8.147139 0.000000 2.383407 3.632395 3.940522 2.578836 6.748510 5.051394 4.550853 6.339598 5.950365 1.489311 2.867661 8.245363 2.476014 0.000000 3.628427 2.407187 4.420100 2.938484 7.296447 5.289880 5.307003 6.668046 6.681265 2.498103 2.537177 8.812971 1.488957 1.364442 0.000000 4.772628 4.644986 2.185070 2.726548 3.446748 1.095939 3.438151 2.164951 3.904541 4.119202 2.726317 4.721279 4.057454 5.103051 5.090540 0.000000 2.354532 6.293857 2.182628 2.773253 3.449373 3.435738 1.091941 3.910163 2.167347 2.806963 4.054135 4.723782 5.118128 4.188345 5.124345 4.348931 0.000000 6.221003 7.048896 3.453960 4.684043 2.179676 2.167829 3.914733 1.096544 3.428767 5.960709 5.032019 2.762975 6.454131 7.209249 7.416681 2.482789 5.006621 0.000000 4.633420 8.226166 3.448487 4.708574 2.177188 3.905470 2.165968 3.428398 1.096471 5.141068 5.855264 2.761808 7.165718 6.592719 7.438273 5.000999 2.483082 4.339723 0.000000 4.591044 2.610208 2.749759 2.163404 5.023651 2.747237 4.059048 4.024992 5.005954 3.498705 1.095717 6.426533 2.179459 3.959348 3.502491 2.264950 4.577283 4.511958 6.010641 0.000000 2.577432 4.560751 4.787130 3.542978 7.484365 5.973469 5.185408 7.201448 6.566256 2.192418 3.960461 8.947102 3.493831 1.095721 2.162810 6.095524 4.646886 8.109548 7.085511 5.053362 0.000000 6.890549 9.556230 4.913212 6.371043 2.179163 4.609125 4.116649 3.430299 2.727417 7.190112 7.241278 1.103958 8.688593 8.647897 9.282980 5.555866 4.809546 3.757461 2.524270 7.035537 9.292569 0.000000 7.386620 9.162114 4.915137 6.364061 2.180171 4.110541 4.618685 2.723690 3.433652 7.445926 6.982937 1.104022 8.456911 8.848193 9.276415 4.806455 5.561050 2.521017 3.759672 6.559608 9.630852 1.788872 0.000000 6.817537 9.549024 4.884386 6.345644 2.172701 4.345506 4.341738 3.087441 3.078799 7.146057 7.231077 1.107703 8.673240 8.612715 9.257175 5.164790 5.162362 3.196899 3.187176 7.050521 9.250854 1.779999 1.780541 0.000000 4.543362 2.638008 5.513849 4.031951 8.389511 6.346687 6.388410 7.735050 7.769127 3.511280 3.512431 9.905981 2.210368 2.165041 1.095678 6.075046 6.154618 8.450908 8.506829 4.375904 2.551974 10.373640 10.355404 10.348509 0.000000 1.4174630 0.3232747 0.2695882 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5552 LenP2D= 18991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.91D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -650.673036859598 -650.758888193263 -0.085851333665 -650.845767495961 -0.086879302698 -650.407303182436 0.438464313525 -650.901439281031 -0.494136098595 -650.935199199432 -0.033759918402 -650.936825874298 -0.001626674866 -650.937034134594 -0.000208260296 -650.937039467768 -0.000005333174 -650.936966622418 0.000072845349 -650.936966656890 -0.000000034471 -650.936966802519 -0.000000145629 -650.936966945023 -0.000000142504 -650.936967041803 -0.000000096780 -650.936967043374 -0.000000001571 -650.936967043679 -0.000000000305 -650.936967043737 -0.000000000058 -650.936967043731 0.000000000006 -650.936967044 18 6.487844883663e+02 -3.268821021396e+03 1.093206170970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 2818572288 MDV= 2712824229 LenX= 2712824229 LenY= 2712794888 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.77057481e-01 -7.92806380e-02 2.78216449e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.033474280 -0.051640907 -0.000664338 0.035702634 0.057083434 -0.000210865 0.010575091 -0.007191157 -0.000800476 -0.010238202 -0.008126609 0.001389643 -0.014585252 0.002910988 0.000053031 -0.000658046 -0.001028801 -0.012367427 -0.000311206 -0.001345006 0.012451834 0.003659182 0.000002701 -0.008013662 0.003786582 -0.000096358 0.007957411 0.023695579 0.033652587 -0.000216971 0.016442508 0.016889339 -0.000158301 -0.007922544 0.004194030 0.000044691 -0.027111039 -0.038759475 0.000203491 -0.007886100 -0.017958372 0.000270539 0.015556147 0.014591722 0.000134010 0.004748721 -0.000460781 -0.003915277 0.004759059 -0.000486082 0.003879229 -0.004542952 0.000829253 -0.004560465 -0.004491706 0.000770628 0.004589622 -0.002090107 0.006051731 -0.000111081 -0.000418244 -0.009029868 0.000010599 -0.003530344 0.000511789 0.005339781 -0.003580553 0.000584473 -0.005257341 -0.006457034 -0.005672494 -0.000055359 0.008372104 0.003723235 0.000007682 0.057083434 0.014271408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -650.958041774915 -650.958064150863 -0.000022375947 -650.958063211667 0.000000939196 -650.958064284689 -0.000001073022 -650.958064481342 -0.000000196653 -650.958064515252 -0.000000033910 -650.958064515657 -0.000000000406 -650.958064515683 -0.000000000026 -650.958064515693 -0.000000000010 -650.958064516 9 6.477263873250e+02 -3.241455953412e+03 1.080149757276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 2818572288 MDV= 2712824229 LenX= 2712824229 LenY= 2712794888 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 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 -18.783080 -18.774165 -10.015656 -10.005321 -9.957210 -9.946287 -9.945369 -9.935694 -9.933991 -9.932335 -9.921640 -9.917390 -9.916791 -9.914402 -9.903324 -0.973332 -0.960457 -0.802772 -0.783145 -0.740203 -0.700726 -0.687693 -0.652620 -0.630163 -0.583362 -0.565604 -0.547689 -0.527051 -0.468850 -0.464860 -0.446958 -0.428882 -0.422892 -0.414083 -0.398526 -0.392702 -0.384175 -0.383294 -0.377825 -0.364326 -0.362109 -0.353963 -0.349422 -0.331091 -0.320927 -0.308967 -0.278071 -0.273850 -0.240201 -0.226275 -0.223076 -0.218652 -0.165439 -0.081690 -0.050057 -0.045474 -0.023975 0.061300 0.081799 0.085509 0.092517 0.100615 0.116740 0.127500 0.135661 0.139361 0.145256 0.146499 0.150966 0.160311 0.167257 0.169911 0.189397 0.193628 0.208589 0.214744 0.221872 0.238226 0.242799 0.252450 0.267953 0.273309 0.279803 0.295597 0.304838 0.311117 0.316513 0.322868 0.326089 0.334028 0.337473 0.349684 0.351934 0.356622 0.368604 0.370708 0.380586 0.384439 0.390310 0.399652 0.404156 0.409678 0.418482 0.426192 0.442943 0.449277 0.462945 0.465054 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13258 0.85908 0.98108 0.87320 1.30160 1.07857 0.96789 0.39394 0.27495 0.32510 1.13259 0.85908 0.98229 0.87098 1.28022 1.08919 0.97173 0.38955 0.30368 0.32808 1.17433 0.81390 0.75182 0.44639 0.89176 0.82647 0.89104 -0.14162 0.14933 -0.16848 1.17444 0.81373 0.75751 0.49448 0.92330 0.87002 0.77840 -0.10249 -0.15095 0.15993 1.17446 0.81403 0.76172 0.39586 0.90521 0.77707 0.87642 -0.11684 0.10557 -0.13473 1.17439 0.81398 0.75283 0.56225 0.92998 0.78298 0.89575 0.09296 0.22125 0.15568 1.17441 0.81396 0.75636 0.56135 0.92589 0.77988 0.89703 0.06469 0.19618 0.17319 1.17439 0.81404 0.75077 0.55657 0.91983 0.80270 0.89167 0.09570 0.23029 0.15704 1.17439 0.81403 0.75110 0.55714 0.92259 0.79809 0.89353 0.10870 0.21923 0.15532 1.17460 0.81374 0.78893 0.41171 0.91758 0.83333 0.72451 0.06103 0.09771 0.15827 1.17439 0.81389 0.75209 0.60382 0.90474 0.90986 0.79298 0.14331 0.18033 0.21751 1.17419 0.81433 0.72366 0.73132 0.87018 0.92840 0.93532 0.14391 0.23565 0.24696 1.17458 0.81390 0.79123 0.35366 0.91660 0.83246 0.74128 0.02738 0.05125 0.14149 1.17446 0.81397 0.76160 0.55027 0.89909 0.90591 0.78735 0.03903 0.13309 0.19690 1.17448 0.81396 0.76416 0.56083 0.95784 0.86232 0.76348 0.15667 0.05650 0.16860 0.51624 0.24216 0.51284 0.22075 0.51555 0.24988 0.51544 0.24962 0.50985 0.21484 0.50809 0.22845 0.50938 0.26136 0.50961 0.26240 0.50543 0.25287 0.50820 0.22488 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 O O C C C C C C C C C C C C C H H H H H H H H H H -0.187986 -0.207400 0.365042 0.281647 0.441235 -0.382055 -0.342950 -0.392995 -0.394120 0.018598 -0.492922 -0.803923 0.156183 -0.261668 -0.278845 0.241603 0.266410 0.234563 0.234939 0.275311 0.263465 0.229260 0.227993 0.241694 0.266922 0.00000 -1.05763884e+00 -1.04301423e-01 1.64203393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6882 -0.2651 0.4174 2.7333 -75.0986 -96.8029 -85.5460 -11.2012 6.1002 1.3974 10.7173 -10.9871 0.2698 -11.2012 6.1002 1.3974 -43.1716 2.4510 0.6626 -10.5714 -48.1013 28.8246 -11.0964 -0.8181 -2.8274 19.2057 -3838.8683 -682.8965 -430.3994 -180.1891 160.2542 -10.1158 212.8708 50.1488 173.3191 -865.4842 -773.7137 -188.9669 76.3355 54.9733 -8.0240 0 -650.9580645 7.566E-9 2.457E-5 7.9680202,-8.1686409,0.2006207,-8.3278385,4.5353615,1.0389293 C01[X(C13H10O2)] -1.0576388 -0.1043014 0.1642034 @ -0.000007754 -0.000010842 -0.000021069 0.000057231 0.000070408 -0.000043045 -0.000029322 0.000011740 0.000014724 0.000019121 -0.000087855 0.000026740 0.000028533 0.000000350 -0.000002298 0.000041397 -0.000009747 0.000000729 0.000048704 0.000031302 -0.000014970 -0.000029173 0.000017837 -0.000009483 -0.000036876 -0.000017200 0.000015530 -0.000008902 0.000009931 0.000030079 -0.000028777 0.000030478 -0.000037876 -0.000018287 -0.000025855 -0.000010884 -0.000047620 -0.000034691 0.000051923 -0.000000471 -0.000027762 0.000017743 0.000000209 -0.000009736 -0.000018945 -0.000013616 0.000010863 -0.000008085 -0.000012247 -0.000001780 0.000013382 0.000009448 -0.000003000 -0.000002463 0.000001788 0.000001070 -0.000000825 0.000016066 0.000004969 -0.000014349 0.000010117 0.000005549 0.000001184 -0.000006546 0.000008404 0.000008954 -0.000007034 0.000013004 0.000001488 0.000003008 0.000005021 0.000004428 0.000011003 0.000007544 -0.000002612 188.13789999999995 AuxInfo=1/0/N:12,8,9,6,7,15,14,11,5,3,13,4,10,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:25O1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s3;;s3;s3;s5s6;s5s7;s1s4;s4;s5;s2s11;s10;s13s14;s6;s7;s8;s9;s11;s14;s12;s12;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000121659 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:12,8,9,6,7,15,14,11,5,3,13,4,10,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:25O1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s3;;s3;s3;s5s6;s5s7;s1s4;s4;s5;s2s11;s10;s13s14;s6;s7;s8;s9;s11;s14;s12;s12;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11463.inp" -scrdir="/scratch/" chk=000121659-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000121659 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 16 16 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000113 0.000031 0.015229 0.003593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.925887e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 862.6217555062 170 400 170 52 52 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 25 25 25 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 0 188.13789999999995 AuxInfo=1/0/N:12,8,9,6,7,15,14,11,5,3,13,4,10,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:25O1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s3;;s3;s3;s5s6;s5s7;s1s4;s4;s5;s2s11;s10;s13s14;s6;s7;s8;s9;s11;s14;s12;s12;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.456211 0.000000 2.956692 4.905843 0.000000 2.447084 3.670619 1.481927 0.000000 5.208604 7.528258 2.876799 4.357979 0.000000 4.267386 5.220779 1.425619 2.517094 2.461616 0.000000 2.911871 6.117289 1.424905 2.545420 2.467121 2.441119 0.000000 5.215013 6.573439 2.466385 3.814654 1.420811 1.406341 2.818285 0.000000 4.184664 7.301296 2.461858 3.831345 1.419170 2.809042 1.408387 2.431708 0.000000 1.272381 4.185890 2.600036 1.514541 5.313297 3.837524 3.097123 5.022304 4.484272 0.000000 3.654750 2.403172 2.502924 1.382394 5.196453 2.992321 3.745722 4.370495 4.912683 2.481994 0.000000 6.587367 8.978606 4.393169 5.874489 1.516595 3.853208 3.857849 2.557656 2.557362 6.794532 6.681561 0.000000 4.179003 1.277516 3.881465 2.518703 6.653580 4.440616 5.019986 5.831401 6.280652 2.908396 1.474828 8.147139 0.000000 2.383407 3.632394 3.940522 2.578836 6.748511 5.051394 4.550852 6.339599 5.950365 1.489311 2.867661 8.245363 2.476014 0.000000 3.628427 2.407186 4.420100 2.938484 7.296448 5.289880 5.307003 6.668046 6.681265 2.498103 2.537177 8.812972 1.488957 1.364442 0.000000 4.772628 4.644985 2.185070 2.726548 3.446749 1.095939 3.438151 2.164951 3.904541 4.119201 2.726317 4.721279 4.057454 5.103051 5.090540 0.000000 2.354533 6.293857 2.182627 2.773253 3.449373 3.435737 1.091940 3.910163 2.167347 2.806964 4.054135 4.723782 5.118129 4.188346 5.124346 4.348931 0.000000 6.221003 7.048896 3.453960 4.684043 2.179675 2.167829 3.914733 1.096544 3.428767 5.960708 5.032019 2.762974 6.454131 7.209249 7.416681 2.482789 5.006620 0.000000 4.633420 8.226165 3.448487 4.708574 2.177188 3.905469 2.165968 3.428398 1.096470 5.141068 5.855264 2.761808 7.165718 6.592719 7.438273 5.000998 2.483081 4.339723 0.000000 4.591044 2.610208 2.749759 2.163404 5.023651 2.747237 4.059048 4.024993 5.005954 3.498704 1.095717 6.426533 2.179459 3.959348 3.502491 2.264950 4.577283 4.511958 6.010641 0.000000 2.577432 4.560751 4.787129 3.542977 7.484365 5.973469 5.185407 7.201448 6.566255 2.192418 3.960462 8.947102 3.493831 1.095721 2.162810 6.095524 4.646886 8.109548 7.085511 5.053362 0.000000 6.890549 9.556229 4.913211 6.371042 2.179162 4.609125 4.116650 3.430299 2.727417 7.190112 7.241277 1.103958 8.688593 8.647897 9.282980 5.555865 4.809546 3.757460 2.524270 7.035537 9.292569 0.000000 7.386620 9.162114 4.915137 6.364060 2.180170 4.110541 4.618685 2.723690 3.433651 7.445926 6.982937 1.104022 8.456911 8.848193 9.276415 4.806454 5.561049 2.521017 3.759671 6.559608 9.630852 1.788872 0.000000 6.817537 9.549023 4.884386 6.345644 2.172700 4.345505 4.341738 3.087440 3.078799 7.146056 7.231077 1.107703 8.673240 8.612715 9.257176 5.164790 5.162361 3.196899 3.187176 7.050521 9.250854 1.779999 1.780541 0.000000 4.543362 2.638008 5.513849 4.031951 8.389512 6.346686 6.388410 7.735050 7.769127 3.511280 3.512431 9.905981 2.210368 2.165041 1.095677 6.075046 6.154618 8.450908 8.506829 4.375904 2.551974 10.373640 10.355403 10.348509 0.000000 C13H10O2 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 0 188.13789999999995 AuxInfo=1/0/N:12,8,9,6,7,15,14,11,5,3,13,4,10,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:25O1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s3;;s3;s3;s5s6;s5s7;s1s4;s4;s5;s2s11;s10;s13s14;s6;s7;s8;s9;s11;s14;s12;s12;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4174630 0.3232747 0.2695882 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= 6105 NPrTT= 31720 LenC2= 5552 LenP2D= 18991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.91D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -650.709162831774 -650.782927586469 -0.073764754696 -650.848451972259 -0.065524385790 -649.540729693767 1.307722278492 -650.628525667732 -1.087795973966 -650.797094280973 -0.168568613240 -650.927387870084 -0.130293589111 -650.955940658865 -0.028552788781 -650.957199262183 -0.001258603318 -650.957998004773 -0.000798742590 -650.958035039350 -0.000037034577 -650.958036863646 -0.000001824296 -650.958076372351 -0.000039508705 -650.958076366464 0.000000005888 -650.958076323095 0.000000043369 -650.958076537804 -0.000000214709 -650.958076594794 -0.000000056990 -650.958076598234 -0.000000003440 -650.958076598471 -0.000000000238 -650.958076598507 -0.000000000035 -650.958076598513 -0.000000000006 -650.958076599 21 6.477263686349e+02 -3.241455998047e+03 1.080149797308e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248360. IVT= 107960 IEndB= 107960 NGot= 2818572288 MDV= 2712823949 LenX= 2712823949 LenY= 2712794608 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147940. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.87D-15 1.28D-09 XBig12= 1.38D+03 2.50D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.87D-15 1.28D-09 XBig12= 3.52D+02 3.23D+00. 75 vectors produced by pass 2 Test12= 7.87D-15 1.28D-09 XBig12= 2.18D+00 1.21D-01. 75 vectors produced by pass 3 Test12= 7.87D-15 1.28D-09 XBig12= 2.17D-03 4.59D-03. 59 vectors produced by pass 4 Test12= 7.87D-15 1.28D-09 XBig12= 3.87D-07 5.01D-05. 8 vectors produced by pass 5 Test12= 7.87D-15 1.28D-09 XBig12= 3.74D-11 4.42D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.28D-09 XBig12= 4.32D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 369 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.363 -23.163 153.259 -3.687 -4.512 69.149 580.619 -193.289 465.769 -27.317 4.483 116.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT874.300S 2017-08-27T23:53:09.000+02:00 -18.78308 -18.77417 -10.01566 -10.00532 -9.95721 -9.94629 -9.94537 -9.93569 -9.93399 -9.93233 -9.92164 -9.91739 -9.91679 -9.91440 -9.90332 -0.97333 -0.96046 -0.80277 -0.78314 -0.74020 -0.70073 -0.68769 -0.65262 -0.63016 -0.58336 -0.56560 -0.54769 -0.52705 -0.46885 -0.46486 -0.44696 -0.42888 -0.42289 -0.41408 -0.39853 -0.39270 -0.38417 -0.38329 -0.37783 -0.36433 -0.36211 -0.35396 -0.34942 -0.33109 -0.32093 -0.30897 -0.27807 -0.27385 -0.24020 -0.22628 -0.22308 -0.21865 -0.16544 -0.08169 -0.05006 -0.04548 -0.02397 0.06130 0.08180 0.08551 0.09252 0.10062 0.11674 0.12750 0.13566 0.13936 0.14526 0.14650 0.15096 0.16031 0.16725 0.16991 0.18940 0.19363 0.20860 0.21475 0.22188 0.23822 0.24281 0.25245 0.26796 0.27332 0.27982 0.29561 0.30484 0.31113 0.31651 0.32288 0.32612 0.33402 0.33747 0.34968 0.35195 0.35662 0.36861 0.37071 0.38061 0.38444 0.39032 0.39967 0.40416 0.40971 0.41849 0.42619 0.44294 0.44928 0.46295 0.46506 0.48127 0.49268 0.49371 0.50940 0.53261 0.54020 0.56462 0.57414 0.60601 0.61971 0.64856 0.65835 0.66804 0.69683 0.72268 0.74222 0.75202 0.76337 0.78177 0.78992 0.81819 0.86257 0.87995 0.88290 0.90995 0.91945 0.94900 0.95982 0.98303 0.99513 0.99781 1.02687 1.04182 1.06275 1.07561 1.09038 1.13370 1.17767 1.18682 1.22439 1.27224 1.28103 1.34098 1.38357 1.46182 1.62921 1.71456 22.23930 22.41354 22.50466 22.51310 22.55514 22.56235 22.58306 22.63343 22.64496 22.68365 22.69930 22.72326 22.77602 41.51353 41.54760 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 O O C C C C C C C C C C C C C H H H H H H H H H H -0.187981 -0.207396 0.365091 0.281669 0.441190 -0.382128 -0.342972 -0.393016 -0.394069 0.018565 -0.492901 -0.803955 0.156172 -0.261686 -0.278843 0.241613 0.266426 0.234575 0.234937 0.275322 0.263475 0.229275 0.228000 0.241707 0.266929 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 O O C C C C C C C C C C C C C -0.187981 -0.207396 0.365091 0.281669 0.441190 -0.140515 -0.076546 -0.158441 -0.159132 0.018565 -0.217579 -0.104974 0.156172 0.001789 -0.011914 0.00000 -1.06118430e+00 1.69240194e-01 -3.69599267e-02 2.65363112e+02 -2.31627615e+01 1.53258973e+02 -3.68689060e+00 -4.51183535e+00 6.91492927e+01 -7.2533 -0.0004 -0.0002 0.0006 1.8431 5.3851 46.1962 58.1045 61.2814 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 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 46.0597 58.0955 61.2750 74.2996 119.5316 172.3279 237.0700 251.6288 279.8447 316.4686 368.5679 403.2591 405.8940 429.6956 452.3700 495.4233 518.7256 583.1251 617.0425 633.8846 648.2224 722.5027 768.3870 780.4106 786.5213 820.1990 840.3150 847.2663 855.5680 913.8460 955.7560 968.8879 976.0341 989.6605 997.8144 1014.0171 1045.6546 1085.3734 1133.8829 1195.6275 1206.8463 1230.8152 1260.1930 1276.7774 1317.7771 1338.0718 1353.1852 1366.2987 1397.7987 1415.2234 1467.6602 1473.0170 1502.2106 1520.2522 1551.7900 1561.1992 1578.1346 1618.7086 1637.3998 2976.6535 3058.5355 3089.3320 3123.0433 3130.4265 3143.4831 3146.4798 3150.2105 3169.5412 3187.2519 1.0335 4.5243 4.0645 5.9705 6.5100 4.7390 4.9063 7.2716 4.0998 4.1507 3.2818 4.8528 3.9834 3.5472 10.2725 3.6227 3.4690 5.0114 3.0139 5.9216 6.3726 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