Gaussian 09 GINC-KIMIK2073 CBGUSER 000097833 EM64L-G09RevD.01 21-Jun-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 180.07129999999995 0 1 AuxInfo=1/0/N:10,13,11,12,8,9,7,6,4,5,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/rA:25OOOOOOCCCCCCCHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s1s7;s4s8;s5s9;s6s11s12;s8;s9;s10;s10;s11;s12;s13;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8599.inp" -scrdir="/scratch/" chk=000097833.chk nprocshared=4 mem=3GB #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 000097833 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 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 7 10 8 21 9 22 11 23 12 24 13 25 8 9 10 11 14 12 15 16 17 13 18 13 19 20 1.437 1.4338 1.4262 0.9725 1.4262 0.9725 1.4258 0.972 1.4257 0.9723 1.4248 0.9719 1.5063 1.506 1.5127 1.5338 1.0974 1.5351 1.0972 1.0825 1.0826 1.5391 1.0966 1.5372 1.0973 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 11 12 13 1 1 8 8 9 2 2 2 7 7 11 3 3 3 7 7 12 1 1 7 7 16 4 4 4 8 8 13 5 5 5 9 9 13 6 6 6 11 11 12 2 3 4 5 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 21 22 23 24 25 8 9 9 10 10 7 11 14 11 14 14 7 12 15 12 15 15 16 17 16 17 17 8 13 18 13 18 18 9 13 19 13 19 19 11 12 20 12 20 20 107.5296 107.532 108.3223 107.6208 108.3056 113.7606 113.7531 117.8716 119.114 119.1236 109.3767 109.1802 107.2879 111.5892 110.2678 109.0352 109.3625 109.1611 107.1963 111.5644 110.2622 109.1876 117.5376 117.542 118.803 118.8066 114.5042 108.3779 110.1298 107.4861 113.1411 108.8274 108.7186 109.517 109.0081 107.6016 113.1991 108.9156 108.4439 109.9493 108.8726 107.6488 112.8275 108.64 108.7648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 D70 D71 D72 D73 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 8 8 9 9 2 2 2 7 7 7 14 14 14 3 3 3 7 7 7 15 15 15 4 4 4 8 8 8 18 18 18 5 5 5 9 9 9 19 19 19 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 7 11 14 7 12 15 8 13 18 9 13 19 11 12 20 2 11 14 2 11 14 2 11 14 3 12 15 3 12 15 3 12 15 16 17 16 17 4 13 18 4 13 18 4 13 18 5 13 19 5 13 19 5 13 19 6 12 20 6 12 20 6 12 20 6 11 20 6 11 20 6 11 20 60.2979 -177.3376 -59.3086 -60.286 177.4012 59.2528 63.1014 -61.1507 -179.434 58.6827 -176.9741 -59.5647 -60.8345 63.2387 -179.0181 -150.2487 88.8399 -32.4944 72.8092 -48.1022 -169.4365 -84.8139 154.2747 32.9404 150.2072 -88.9308 32.5764 -72.8476 48.0144 169.5216 84.7733 -154.3647 -32.8575 4.9583 152.3647 -152.383 -4.9766 164.5037 -73.0598 47.9011 -74.4704 47.9662 168.927 47.5769 170.0134 -69.0257 -165.0317 73.1068 -47.6052 73.9889 -47.8726 -168.5847 -48.1393 -170.0008 69.2871 -167.5315 70.7235 -49.962 71.0133 -50.7317 -171.4172 -50.0091 -171.7541 67.5604 166.1849 -71.4641 49.1501 -71.669 50.682 171.2962 49.3101 171.6611 -67.7247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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= 5253 NPrTT= 26874 LenC2= 5067 LenP2D= 18077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.46D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00351 0.00692 0.00852 0.01248 0.01309 0.01345 0.01463 0.02577 0.02670 0.02786 0.04040 0.04272 0.04456 0.04816 0.04957 0.05440 0.05578 0.06209 0.06239 0.06755 0.06955 0.07158 0.07320 0.07574 0.07988 0.10753 0.12092 0.12500 0.14543 0.15204 0.15316 0.16008 0.16313 0.16991 0.17311 0.17707 0.18327 0.19649 0.20516 0.20776 0.21531 0.24162 0.26913 0.27596 0.28200 0.29059 0.30442 0.31803 0.32198 0.33599 0.33940 0.33987 0.34088 0.34333 0.34716 0.35635 0.35691 0.36492 0.40221 0.41792 0.43313 0.44295 0.45951 0.51585 0.52584 0.53250 0.53633 0.54177 RFO step: Lambda=-7.58375662D-07. 1 2 0.00087392 0.00000070 0.00000068 0.00000026 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 A43 A44 A45 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 D66 D67 D68 D69 D70 D71 D72 D73 2.86053 2.86456 2.82866 1.87206 2.79748 1.91020 2.76261 1.89130 2.80664 1.87801 2.77324 1.89169 2.88536 2.88653 2.82050 2.94723 2.08878 2.93545 2.09179 2.06995 2.07180 2.94318 2.09204 2.92657 2.08965 2.08695 1.90825 1.85772 1.86030 1.92430 1.87575 2.03414 1.98712 1.98490 2.11177 2.09511 1.80078 1.95581 1.92189 1.97191 1.92957 1.88366 1.92561 1.91550 1.87802 1.90341 1.92183 1.91945 1.99042 2.00187 2.08030 2.08211 2.03191 1.90336 1.93705 1.84546 1.99374 1.89619 1.88165 1.91818 1.85313 1.91170 1.94318 1.91734 1.91926 1.95279 1.94231 1.86432 1.93996 1.86476 1.89551 -2.71945 -0.59294 1.50387 0.20802 -1.88982 2.30504 1.50768 -0.70358 -2.73939 0.31393 2.41751 -1.79406 -1.75411 0.42789 2.49416 -2.67018 1.49737 -0.61571 1.24787 -0.86776 -2.98084 -1.44726 2.72029 0.60721 2.79377 -1.38431 0.72333 -1.10300 1.00210 3.10973 1.59681 -2.58127 -0.47364 -0.04137 2.64444 -2.70877 -0.02297 2.84995 -1.25477 0.84641 -1.40791 0.77055 2.87173 0.73100 2.90947 -1.27254 3.10786 1.05961 -1.07073 0.99658 -1.05168 3.10116 -1.11251 3.12242 0.99208 -2.76365 1.33623 -0.72901 1.35907 -0.82424 -2.88948 -0.75020 -2.93350 1.28444 2.97618 -1.11784 0.92876 -1.21968 0.96949 3.01609 0.90955 3.09871 -1.13787 -0.00012 -0.00015 -0.00012 0.00020 0.00001 0.00020 0.00013 0.00013 -0.00018 -0.00002 -0.00016 -0.00008 -0.00003 0.00013 0.00000 0.00003 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00006 -0.00007 0.00000 0.00002 0.00002 -0.00015 0.00009 -0.00002 -0.00015 0.00002 0.00001 -0.00004 0.00007 -0.00002 0.00006 -0.00006 -0.00002 0.00002 -0.00004 0.00004 0.00002 -0.00005 0.00001 0.00004 -0.00002 0.00000 0.00001 0.00002 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00009 -0.00012 0.00003 0.00000 -0.00004 0.00004 -0.00004 0.00002 0.00000 0.00001 0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00004 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 -0.00006 -0.00004 -0.00002 -0.00005 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00004 0.00005 0.00003 -0.00006 0.00003 0.00001 -0.00006 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00005 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00004 0.00001 -0.00009 -0.00011 -0.00007 -0.00006 0.00004 0.00013 0.00010 -0.00002 0.00003 0.00006 -0.00014 -0.00008 0.00004 0.00010 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00012 0.00001 0.00011 0.00003 0.00014 -0.00015 0.00002 0.00004 0.00007 -0.00003 -0.00007 0.00004 0.00011 0.00000 -0.00009 0.00000 -0.00006 0.00025 -0.00023 0.00009 0.00001 -0.00006 -0.00004 0.00004 0.00000 -0.00004 0.00003 -0.00020 0.00001 0.00014 0.00011 0.00005 -0.00011 0.00010 0.00007 -0.00019 0.00005 0.00002 -0.00005 0.00016 0.00003 -0.00010 -0.00002 -0.00008 0.00000 -0.00189 -0.00192 -0.00181 0.00134 0.00110 0.00117 0.00089 0.00088 0.00093 -0.00217 -0.00201 -0.00214 0.00038 0.00050 0.00046 0.00013 0.00013 0.00019 0.00023 0.00022 0.00028 0.00005 0.00005 0.00011 -0.00036 -0.00003 -0.00004 -0.00053 -0.00020 -0.00021 -0.00033 0.00000 -0.00001 0.00017 0.00017 -0.00003 -0.00004 0.00002 -0.00004 -0.00007 -0.00004 -0.00010 -0.00013 -0.00015 -0.00021 -0.00024 0.00045 0.00027 0.00029 0.00030 0.00012 0.00014 0.00027 0.00009 0.00011 0.00002 -0.00013 -0.00006 0.00020 0.00005 0.00011 0.00014 -0.00002 0.00005 -0.00051 -0.00029 -0.00040 -0.00032 -0.00010 -0.00021 -0.00030 -0.00008 -0.00019 -0.00029 -0.00049 -0.00011 0.00037 0.00012 0.00018 0.00024 0.00009 -0.00054 -0.00009 -0.00022 -0.00019 -0.00021 0.00029 0.00006 0.00001 0.00009 -0.00001 0.00002 0.00003 -0.00001 -0.00006 0.00011 -0.00009 0.00007 0.00003 -0.00001 -0.00074 0.00040 -0.00012 -0.00042 0.00072 -0.00015 -0.00020 0.00035 -0.00038 0.00007 -0.00031 -0.00032 0.00001 0.00013 0.00040 0.00013 -0.00044 0.00016 0.00046 -0.00016 -0.00016 0.00004 0.00029 0.00003 -0.00011 -0.00008 0.00007 0.00016 -0.00007 -0.00017 0.00010 -0.00007 0.00026 -0.00078 0.00073 0.00005 -0.00039 0.00015 -0.00047 0.00001 0.00001 0.00019 0.00044 -0.00017 -0.00053 -0.00064 -0.00056 0.00037 0.00001 0.00035 -0.00073 -0.00067 -0.00062 0.00443 0.00417 0.00429 -0.00187 -0.00197 -0.00216 -0.00029 0.00004 -0.00057 -0.00065 -0.00032 -0.00092 -0.00003 0.00030 -0.00031 -0.00097 -0.00115 -0.00115 -0.00023 -0.00041 -0.00041 -0.00064 -0.00081 -0.00082 -0.00066 -0.00108 -0.00007 -0.00049 0.00079 0.00093 0.00079 0.00068 0.00081 0.00068 0.00112 0.00126 0.00112 0.00026 0.00103 0.00108 0.00009 0.00087 0.00091 0.00010 0.00087 0.00091 -0.00047 -0.00027 -0.00044 -0.00055 -0.00036 -0.00053 -0.00051 -0.00032 -0.00049 0.00007 -0.00040 0.00016 -0.00007 -0.00053 0.00002 -0.00043 -0.00089 -0.00034 -0.00038 -0.00060 -0.00018 0.00031 0.00016 0.00032 0.00034 0.00007 -0.00052 -0.00003 -0.00036 -0.00027 -0.00017 0.00039 0.00006 0.00003 0.00009 0.00001 0.00002 0.00003 -0.00001 -0.00003 0.00010 -0.00013 0.00006 0.00005 0.00011 -0.00073 0.00051 -0.00009 -0.00028 0.00058 -0.00013 -0.00016 0.00042 -0.00040 0.00001 -0.00027 -0.00021 0.00000 0.00004 0.00040 0.00007 -0.00019 -0.00007 0.00055 -0.00015 -0.00022 0.00000 0.00033 0.00003 -0.00015 -0.00005 -0.00013 0.00017 0.00007 -0.00007 0.00015 -0.00018 0.00036 -0.00071 0.00054 0.00010 -0.00038 0.00010 -0.00031 0.00004 -0.00009 0.00018 0.00036 -0.00017 -0.00242 -0.00256 -0.00237 0.00171 0.00111 0.00152 0.00016 0.00022 0.00031 0.00226 0.00215 0.00215 -0.00149 -0.00147 -0.00171 -0.00016 0.00016 -0.00038 -0.00042 -0.00010 -0.00064 0.00002 0.00034 -0.00020 -0.00134 -0.00118 -0.00120 -0.00076 -0.00061 -0.00062 -0.00097 -0.00081 -0.00083 -0.00049 -0.00091 -0.00010 -0.00052 0.00081 0.00088 0.00072 0.00064 0.00071 0.00055 0.00097 0.00105 0.00088 0.00071 0.00130 0.00137 0.00040 0.00099 0.00105 0.00037 0.00096 0.00103 -0.00045 -0.00040 -0.00051 -0.00036 -0.00031 -0.00042 -0.00038 -0.00033 -0.00044 -0.00044 -0.00069 -0.00025 -0.00038 -0.00063 -0.00019 -0.00072 -0.00097 -0.00053 2.86015 2.86395 2.82848 1.87237 2.79764 1.91052 2.76295 1.89137 2.80613 1.87798 2.77288 1.89142 2.88519 2.88691 2.82056 2.94726 2.08887 2.93546 2.09181 2.06999 2.07178 2.94315 2.09214 2.92645 2.08971 2.08700 1.90836 1.85699 1.86081 1.92421 1.87547 2.03471 1.98699 1.98474 2.11219 2.09471 1.80078 1.95554 1.92168 1.97191 1.92961 1.88405 1.92567 1.91531 1.87795 1.90396 1.92168 1.91923 1.99041 2.00220 2.08033 2.08196 2.03186 1.90323 1.93722 1.84552 1.99367 1.89634 1.88147 1.91854 1.85242 1.91224 1.94328 1.91696 1.91935 1.95248 1.94235 1.86423 1.94014 1.86513 1.89533 -2.72188 -0.59550 1.50150 0.20973 -1.88872 2.30656 1.50783 -0.70336 -2.73909 0.31619 2.41967 -1.79191 -1.75560 0.42642 2.49246 -2.67034 1.49753 -0.61608 1.24745 -0.86786 -2.98148 -1.44724 2.72063 0.60701 2.79244 -1.38549 0.72213 -1.10376 1.00150 3.10911 1.59584 -2.58209 -0.47447 -0.04186 2.64353 -2.70887 -0.02349 2.85076 -1.25389 0.84713 -1.40727 0.77126 2.87228 0.73198 2.91051 -1.27166 3.10857 1.06090 -1.06937 0.99697 -1.05070 3.10222 -1.11214 3.12338 0.99311 -2.76410 1.33584 -0.72951 1.35871 -0.82454 -2.88990 -0.75058 -2.93383 1.28400 2.97574 -1.11853 0.92851 -1.22006 0.96886 3.01590 0.90883 3.09774 -1.13840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000054 0.004826 0.000874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.528374e-07 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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 7 10 8 21 9 22 11 23 12 24 13 25 8 9 10 11 14 12 15 16 17 13 18 13 19 20 1.5137 1.5159 1.4969 0.9907 1.4804 1.0108 1.4619 1.0008 1.4852 0.9938 1.4675 1.001 1.5269 1.5275 1.4925 1.5596 1.1053 1.5534 1.1069 1.0954 1.0963 1.5575 1.1071 1.5487 1.1058 1.1044 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 9 11 12 13 1 1 8 8 9 2 2 2 7 7 11 3 3 3 7 7 12 1 1 7 7 16 4 4 4 8 8 13 5 5 5 9 9 13 6 6 6 11 11 12 2 3 4 5 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 21 22 23 24 25 8 9 9 10 10 7 11 14 11 14 14 7 12 15 12 15 15 16 17 16 17 17 8 13 18 13 18 18 9 13 19 13 19 19 11 12 20 12 20 20 109.3347 106.4394 106.5872 110.2542 107.4728 116.5475 113.8536 113.7267 120.9956 120.0411 103.1769 112.0595 110.1162 112.9823 110.5562 107.9255 110.329 109.7502 107.6029 109.0573 110.1125 109.9765 114.0424 114.6986 119.1924 119.2961 116.4201 109.0546 110.9847 105.7369 114.2328 108.6435 107.8108 109.9037 106.1766 109.5324 111.336 109.8554 109.9653 111.8866 111.2863 106.8177 111.1518 106.843 108.6045 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 8 8 9 9 2 2 2 7 7 7 14 14 14 3 3 3 7 7 7 15 15 15 4 4 4 8 8 8 18 18 18 5 5 5 9 9 9 19 19 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 7 11 14 7 12 15 8 13 18 9 13 19 11 12 20 2 11 14 2 11 14 2 11 14 3 12 15 3 12 15 3 12 15 16 17 16 17 4 13 18 4 13 18 4 13 18 5 13 19 5 13 19 5 13 19 6 12 20 6 12 20 6 12 20 6 11 20 6 11 20 6 11 -155.8132 -33.9729 86.1655 11.9188 -108.2789 132.0689 86.3835 -40.3121 -156.9558 17.9869 138.5132 -102.792 -100.5033 24.5162 142.9049 -152.9903 85.7931 -35.2774 71.4977 -49.7189 -170.7894 -82.9222 155.8612 34.7907 160.0714 -79.3149 41.4435 -63.1974 57.4163 178.1747 91.4902 -147.8961 -27.1377 -2.3701 151.5151 -155.2011 -1.3159 163.2901 -71.8932 48.4957 -80.6676 44.1491 164.538 41.8834 166.7001 -72.911 178.0675 60.7109 -61.3485 57.0995 -60.257 177.6835 -63.7421 178.9013 56.8419 -158.3455 76.5606 -41.769 77.8687 -47.2252 -165.5548 -42.9834 -168.0774 73.5931 170.5226 -64.0476 53.214 -69.8824 55.5475 172.809 52.1134 177.5432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.07129999999995 AuxInfo=1/0/N:10,13,11,12,8,9,7,6,4,5,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/rA:25OOOOOOCCCCCCCHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s1s7;s4s8;s5s9;s6s11s12;s8;s9;s10;s10;s11;s12;s13;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.627399 0.000000 3.626840 2.980668 0.000000 3.153922 3.629011 4.668317 0.000000 3.174467 4.668248 3.642320 2.876972 0.000000 4.792140 2.905456 2.891682 3.662950 3.637017 0.000000 1.437023 2.393385 2.392974 3.035926 3.050849 3.562036 0.000000 2.465390 1.426180 3.118531 2.400912 3.637974 3.075728 1.506270 0.000000 2.465023 3.118437 1.426246 3.636832 2.418948 3.063781 1.505962 2.580247 0.000000 1.433807 3.257124 3.256430 4.184936 4.207049 5.000777 1.512699 2.602757 2.602619 0.000000 3.272352 2.413248 3.670198 1.425816 3.060491 2.428027 2.514245 1.533772 2.994843 3.879899 0.000000 3.273420 3.668607 2.414104 3.073106 1.425664 2.410447 2.514712 2.994141 1.535084 3.880974 2.562744 0.000000 3.860287 3.082829 3.083969 2.431490 2.413141 1.424833 2.926027 2.564494 2.564915 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4.428923 2.594084 2.592218 1.960767 3.748522 3.748240 4.899148 4.899250 2.835400 2.828925 2.850478 2.984705 2.985839 4.163633 4.532453 0.000000 0.9825504 0.8265573 0.7995424 -18.73764 -9.98576 -9.98185 -9.98144 -9.96790 -9.96332 -9.94714 -9.94522 -1.04657 -0.98790 -0.97334 -0.97095 -0.94020 -0.92791 -0.74385 -0.68866 -0.67052 -0.63677 -0.59573 -0.58099 -0.52794 -0.51761 -0.50728 -0.48438 -0.47113 -0.45745 -0.44375 -0.42323 -0.41782 -0.40987 -0.40703 -0.39279 -0.36685 -0.34810 -0.32795 -0.31998 -0.31127 -0.30175 -0.27689 -0.26961 -0.26029 -0.25244 -0.24294 -0.23021 -0.22206 -0.19543 -0.01917 0.00676 0.02214 0.03233 0.06053 0.06902 0.07995 0.09705 0.11461 0.12611 0.13705 0.14276 0.14862 0.15279 0.15932 0.16366 0.18217 0.19019 0.19192 0.20227 0.20818 0.22451 0.23225 0.24259 0.26254 0.27288 0.29338 0.32269 0.32957 0.33925 0.35436 0.36536 0.39085 0.40815 0.42110 0.42680 0.43251 0.44231 0.44460 0.45176 0.46809 0.47175 0.49220 0.52068 0.53782 0.58594 0.59400 0.62740 0.62975 0.63978 0.66436 0.67169 0.72739 0.75086 0.77261 0.79852 0.81078 0.82888 0.84217 0.85867 0.87230 0.87805 0.89032 0.91802 0.92211 0.93925 0.97619 0.98631 1.00234 1.03212 1.05707 1.08452 1.08511 1.12543 1.13371 1.14466 1.15075 1.17615 1.18308 1.20182 1.22831 1.26880 1.37432 1.43562 1.61626 1.73433 1.75247 1.76350 1.81503 1.85733 22.34727 22.50768 22.57023 22.57899 22.63781 22.64619 22.67324 41.49194 41.50870 41.51536 41.53937 41.54703 41.57826 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 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2.490419 2.509115 2.986069 1.553376 3.844201 2.562185 0.000000 3.921787 3.215628 2.984087 2.488707 2.426082 1.467534 2.990014 2.617640 2.561625 4.481503 1.557465 1.548676 0.000000 2.707872 2.144864 4.065743 2.549912 4.103953 4.254655 2.176759 1.105336 3.504661 2.781162 2.171473 3.929794 3.532286 0.000000 2.681681 3.952160 2.099498 4.627944 2.772504 4.072644 2.172860 3.507363 1.106930 2.722172 4.018368 2.193887 3.519818 4.329765 0.000000 2.202412 3.284758 4.160814 4.636757 4.862018 5.766208 2.241059 2.835488 3.570851 1.095371 4.289686 4.734370 5.125009 2.604789 3.797626 0.000000 2.211027 3.930904 3.463563 5.270606 4.426295 5.683064 2.243006 3.571141 2.817717 1.096347 4.811871 4.205551 5.098412 3.853294 2.521328 1.862927 0.000000 4.396406 2.687980 4.169856 2.059287 3.983418 2.614241 3.495276 2.182166 3.926995 4.780747 1.107059 3.493222 2.169345 2.576279 4.998261 4.972674 5.691902 0.000000 4.161684 4.511998 2.744876 4.138112 2.127635 2.692811 3.472845 4.014304 2.191481 4.708567 3.521080 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4.581933 2.687207 3.534092 5.368293 4.375161 2.425338 0.000000 4.831352 2.983367 1.926683 4.311709 3.869785 1.001038 3.487468 3.308167 2.619322 4.800357 3.003289 2.432510 2.009454 4.387971 3.507687 5.460980 5.155224 3.282555 2.515388 2.828020 2.985908 2.121509 4.384082 4.422953 0.000000 0.9779952 0.8348530 0.7560819 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= 152 152 152 152 152 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 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 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= 5253 NPrTT= 26874 LenC2= 5068 LenP2D= 18036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.63D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -724.087126411223 -724.112933993286 -0.025807582063 -724.318772536559 -0.205838543272 -724.323127862606 -0.004355326047 -724.325753121251 -0.002625258645 -724.325970918834 -0.000217797583 -724.325979620073 -0.000008701240 -724.325981370844 -0.000001750771 -724.325915404744 0.000065966100 -724.325915674714 -0.000000269970 -724.325915667294 0.000000007419 -724.325915709297 -0.000000042003 -724.325915711496 -0.000000002198 -724.325915711547 -0.000000000051 -724.325915711576 -0.000000000029 -724.325915711600 -0.000000000024 -724.325915712 16 7.223478025640e+02 -3.635309143435e+03 1.221589589099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.53007632e+00 9.34997863e-01 -1.03535887e+00 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 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.011377131 -0.060296069 -0.009706938 0.020121550 0.026683231 0.006946579 0.021015550 0.024332184 -0.002394849 0.004498816 -0.019515010 0.019867461 -0.000925154 -0.028101986 0.010562735 0.026892288 0.010381436 -0.000887244 -0.000026306 0.006413516 0.000814731 -0.000445520 -0.004224171 0.003707396 -0.000135697 -0.004492201 0.000717585 0.000587452 0.028666596 0.004244090 0.002532325 0.004332047 -0.000799317 0.008317616 0.015203752 -0.003894391 -0.005511033 -0.003151584 0.000455413 -0.003230106 -0.013607831 0.000354779 -0.006510440 -0.011745973 -0.006349222 -0.005772777 -0.002082289 0.009956267 -0.005888476 0.000653489 -0.010504948 0.002003317 0.000527838 0.002451610 0.003689139 0.011727098 -0.001011790 0.002454140 -0.001812549 0.000102031 -0.012562144 0.011459893 0.003556254 -0.012420674 0.011553650 0.000493669 -0.005963325 -0.010577718 -0.017317297 -0.007173597 -0.007919522 -0.014391690 -0.014169812 0.015592172 0.003027084 0.060296069 0.012957221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -724.360705327166 -724.360720827354 -0.000015500188 -724.360720017195 0.000000810159 -724.360721213463 -0.000001196267 -724.360721240844 -0.000000027381 -724.360721251435 -0.000000010590 -724.360721252163 -0.000000000729 -724.360721252173 -0.000000000010 -724.360721252175 -0.000000000003 -724.360721252 9 7.212085769820e+02 -3.613311306715e+03 1.211122256384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 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 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 -18.811513 -18.806989 -18.791211 -18.784991 -18.759927 -18.755388 -9.995510 -9.989271 -9.985616 -9.978680 -9.978652 -9.967413 -9.964439 -1.003275 -0.974168 -0.960520 -0.948602 -0.931844 -0.923348 -0.749244 -0.691625 -0.679435 -0.633772 -0.602352 -0.577556 -0.529861 -0.504512 -0.492890 -0.474472 -0.465717 -0.452324 -0.444840 -0.434957 -0.413665 -0.399611 -0.396112 -0.377238 -0.370324 -0.347627 -0.347530 -0.330329 -0.316792 -0.314641 -0.303295 -0.287007 -0.269639 -0.251983 -0.246652 -0.240114 -0.230274 -0.212717 -0.038650 -0.003663 0.014011 0.034598 0.052878 0.067245 0.076929 0.090609 0.093632 0.112963 0.120945 0.124215 0.128601 0.130214 0.137253 0.143531 0.157723 0.167589 0.177438 0.188565 0.199227 0.212039 0.223561 0.228330 0.236878 0.252197 0.269430 0.293621 0.323068 0.326308 0.341722 0.349561 0.368350 0.377310 0.384761 0.391037 0.404517 0.417751 0.433033 0.444659 0.461128 0.475189 0.490504 0.532350 0.549137 0.568928 0.601942 0.620961 0.630208 0.637609 0.656702 0.683922 0.732409 0.755341 0.770732 0.798128 0.811897 0.824902 0.833973 0.851028 0.871818 0.874832 0.877812 0.907593 0.939043 0.974811 0.993011 0.995579 1.002539 1.020283 1.032835 1.040630 1.061774 1.070850 1.100265 1.120839 1.135145 1.147958 1.171866 1.181548 1.209216 1.211775 1.319317 1.384443 1.632766 1.688283 1.716584 1.741242 1.755434 1.781787 22.336419 22.491565 22.557030 22.563635 22.613249 22.623387 22.638928 41.469275 41.488187 41.508039 41.512234 41.531433 41.551005 29.117469 29.118442 29.118367 29.117827 29.118021 29.117728 15.955322 15.958070 15.957998 15.956397 15.958855 15.958770 15.958651 2.243940 2.419484 2.496306 2.578632 2.536195 2.607205 1.902158 1.805018 1.889463 1.760964 1.537702 1.489099 1.768546 1.368345 1.637489 1.600689 1.649370 1.565345 1.598101 1.525499 1.401958 1.527534 1.545584 1.857732 1.655416 1.854229 1.893486 2.166658 2.171661 2.081788 2.007348 2.249636 2.236220 2.333184 2.315177 2.270976 2.331434 2.312800 2.314734 1.991846 2.010941 2.140872 1.744102 1.475341 1.459598 1.806181 1.435407 2.070646 1.972242 2.121451 1.789322 1.843224 1.771742 1.594596 1.700664 2.111583 1.821741 1.832806 1.937062 1.975270 2.028242 1.880775 1.794151 1.339906 2.049991 1.775151 1.732117 2.147031 2.192125 1.930590 2.141224 2.120002 2.197896 2.126952 2.185308 2.387428 1.976706 1.970157 2.095541 1.978358 1.946862 1.840814 1.921401 2.382068 2.268539 2.492718 2.259332 2.226594 2.401772 2.531117 2.575046 2.558329 2.506236 2.775365 2.863419 2.703557 2.650505 2.813424 2.918093 2.893292 2.987614 2.870791 2.670699 2.923523 2.867521 2.939737 2.968345 2.946323 2.893301 2.852088 2.943690 2.951263 2.825799 2.969322 2.868933 2.789089 2.795640 2.938921 2.884762 2.919881 3.258775 3.396991 5.033896 5.127334 5.027081 4.953344 4.861811 5.041403 57.422375 57.412941 57.408650 57.407440 57.372542 57.384138 57.388252 105.848685 105.847616 105.847208 105.843246 105.848109 105.843985 7.212085769820D+02 PT4325.600S 2017-06-21T20:16:33.000+02:00 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 O O O O O O C C C C C C C H H H H H H H H H H H H -0.238042 -0.402840 -0.394874 -0.424159 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0.23653 0.48030 1.17438 0.81387 0.76077 0.43043 0.89958 0.74323 0.91084 -0.11923 0.06210 -0.06096 1.17449 0.81386 0.74300 0.63365 0.92988 0.70373 0.90271 0.12809 0.03303 0.15523 1.17443 0.81395 0.73686 0.62124 0.90497 0.71737 0.93075 0.10469 0.08269 0.19032 1.17440 0.81415 0.76430 0.65883 0.88910 0.72310 0.98484 0.09575 0.10466 0.24028 1.17446 0.81402 0.74068 0.58770 0.87832 0.73011 0.93587 0.05159 0.06990 0.18608 1.17447 0.81402 0.74251 0.59418 0.90732 0.69610 0.93478 0.07650 0.05582 0.16493 1.17443 0.81403 0.74002 0.59358 0.92077 0.75797 0.87135 0.17150 0.09211 0.02460 0.51168 0.22498 0.51522 0.22519 0.51200 0.24563 0.51234 0.25341 0.51573 0.23752 0.51532 0.21002 0.51406 0.20912 0.47741 0.14712 0.45391 0.15702 0.46683 0.15804 0.47356 0.14938 0.46832 0.16993 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 O O O O C C C C C C C H H H H H H H H H H H H -0.295358 -0.490529 -0.468306 -0.430853 -0.480190 -0.461935 0.384991 -0.217669 -0.277264 -0.449416 -0.168736 -0.160637 -0.160355 0.263340 0.259595 0.242371 0.234246 0.246751 0.274656 0.276820 0.375469 0.389072 0.375132 0.377058 0.361749 0.00000 -1.23517624e+00 5.78291952e-01 -2.00998221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1395 1.4699 -0.5109 3.5040 -78.0818 -86.9857 -73.0505 -0.9495 0.3627 6.8296 1.2909 -7.6130 6.3222 -0.9495 0.3627 6.8296 -18.1893 -0.5045 13.9609 6.5881 -6.6793 -2.7232 1.9697 6.9015 6.1008 1.9315 -958.9078 -700.2316 -584.1216 -61.0618 -29.2166 1.5989 48.6498 -10.0275 39.1174 -332.7661 -266.8106 -252.3207 -23.1657 -10.2308 24.7422 0 -724.3607213 5.164E-9 9.091E-5 0.9597317,-5.6601094,4.7003777,-0.7059267,0.2696442,5.0776373 C01 [X(C7H12O6)] -1.2351762 0.578292 -0.2009982 @ -0.000077024 0.000259120 0.000028969 -0.000077860 -0.000180474 -0.000132918 0.000061727 0.000060881 -0.000286605 0.000006517 -0.000040166 0.000046598 0.000089492 0.000153279 0.000098101 -0.000037223 -0.000052594 0.000032111 -0.000173649 -0.000189654 0.000158751 0.000029287 0.000090542 -0.000113429 0.000010835 0.000039102 0.000008262 0.000125969 -0.000149130 -0.000059380 -0.000019674 0.000154739 0.000019008 0.000030088 -0.000115602 -0.000093114 -0.000051722 0.000050072 -0.000030161 -0.000051853 0.000016298 0.000027585 0.000032911 -0.000026183 -0.000003127 -0.000030117 -0.000004994 -0.000014722 -0.000008084 0.000013734 0.000019099 0.000027598 0.000025985 0.000045978 -0.000019257 0.000054496 0.000007110 0.000036562 0.000015111 -0.000039034 0.000115126 0.000051215 0.000155168 -0.000043205 -0.000043041 0.000213181 -0.000012848 -0.000092934 -0.000108979 0.000019487 0.000016192 0.000009677 0.000016916 -0.000105993 0.000011872 180.07129999999995 AuxInfo=1/0/N:10,13,11,12,8,9,7,6,4,5,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/rA:25OOOOOOCCCCCCCHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s1s7;s4s8;s5s9;s6s11s12;s8;s9;s10;s10;s11;s12;s13;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000097833 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.07129999999995 0 1 AuxInfo=1/0/N:10,13,11,12,8,9,7,6,4,5,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/rA:25OOOOOOCCCCCCCHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s1s7;s4s8;s5s9;s6s11s12;s8;s9;s10;s10;s11;s12;s13;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10538.inp" -scrdir="/scratch/" chk=000097833-Freq.chk nprocshared=4 mem=3GB #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 000097833 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 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000545 0.000163 0.081509 0.017403 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.468751e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 956.6197740545 154 360 154 51 51 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 0 180.07129999999995 AuxInfo=1/0/N:10,13,11,12,8,9,7,6,4,5,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/rA:25OOOOOOCCCCCCCHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s1s7;s4s8;s5s9;s6s11s12;s8;s9;s10;s10;s11;s12;s13;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.734916 0.000000 3.807938 2.692824 0.000000 3.357052 3.776381 4.718081 0.000000 2.859485 4.592955 3.785549 2.809663 0.000000 4.981346 3.162426 2.770393 3.752235 3.738756 0.000000 1.513725 2.369372 2.468976 3.191899 2.895926 3.742275 0.000000 2.586246 1.496864 3.030855 2.461352 3.463930 3.255167 1.526867 0.000000 2.548465 2.991643 1.480365 3.805599 2.487907 3.099499 1.527484 2.557619 0.000000 1.515857 3.202153 3.386451 4.338746 4.002737 5.171193 1.492545 2.627960 2.616021 0.000000 3.394006 2.535058 3.543587 1.461911 2.950240 2.506669 2.573565 1.559605 2.997603 3.935343 0.000000 3.213150 3.696803 2.481651 3.162513 1.485212 2.490419 2.509115 2.986069 1.553376 3.844201 2.562185 0.000000 3.921787 3.215628 2.984087 2.488707 2.426082 1.467534 2.990014 2.617640 2.561626 4.481503 1.557465 1.548676 0.000000 2.707871 2.144864 4.065743 2.549912 4.103953 4.254656 2.176759 1.105336 3.504661 2.781162 2.171472 3.929794 3.532286 0.000000 2.681680 3.952159 2.099497 4.627944 2.772504 4.072643 2.172860 3.507364 1.106929 2.722171 4.018367 2.193887 3.519818 4.329765 0.000000 2.202412 3.284758 4.160814 4.636757 4.862018 5.766209 2.241059 2.835488 3.570851 1.095371 4.289686 4.734370 5.125009 2.604789 3.797626 0.000000 2.211027 3.930904 3.463563 5.270606 4.426295 5.683064 2.243006 3.571141 2.817717 1.096347 4.811871 4.205551 5.098412 3.853293 2.521328 1.862927 0.000000 4.396406 2.687980 4.169857 2.059287 3.983419 2.614242 3.495277 2.182166 3.926996 4.780747 1.107059 3.493222 2.169346 2.576279 4.998261 4.972674 5.691902 0.000000 4.161684 4.511997 2.744875 4.138112 2.127635 2.692812 3.472845 4.014304 2.191480 4.708566 3.521081 1.105794 2.188758 5.003821 2.510619 5.665094 4.881514 4.326434 0.000000 4.628615 4.228576 4.012607 2.567681 2.588496 2.076319 3.935694 3.519872 3.503728 5.405894 2.154546 2.170095 1.104366 4.283536 4.339792 6.044597 6.037305 2.551428 2.540647 0.000000 4.546849 0.990653 3.275171 3.867754 5.040851 2.952994 3.215739 2.050344 3.696324 4.159957 2.555977 4.098836 3.251242 2.585219 4.731497 4.190830 4.916410 2.293973 4.851310 4.140953 0.000000 3.838362 1.806089 1.010837 4.581553 4.260727 2.833656 2.356002 2.533157 2.015005 3.209296 3.298490 3.035921 3.137361 3.497595 2.799813 3.751076 3.477327 3.758994 3.520591 4.229174 2.420589 0.000000 2.970167 4.217232 4.614406 1.000833 1.959874 3.928684 3.064819 2.829816 3.478711 4.182437 1.993545 2.698657 2.494440 3.060493 4.129022 4.663637 4.993923 2.851368 3.631566 2.508038 4.468706 4.677440 0.000000 2.244819 4.761638 3.894239 3.292755 0.993801 4.452392 2.677991 3.599961 2.443910 3.459826 3.487647 2.053154 3.204680 4.128703 2.411398 4.365696 3.768539 4.581934 2.687206 3.534092 5.368293 4.375161 2.425338 0.000000 4.831352 2.983366 1.926683 4.311709 3.869785 1.001038 3.487468 3.308168 2.619322 4.800357 3.003290 2.432511 2.009455 4.387971 3.507687 5.460980 5.155224 3.282556 2.515388 2.828020 2.985909 2.121510 4.384082 4.422952 0.000000 C7H12O6 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 0 180.07129999999995 AuxInfo=1/0/N:10,13,11,12,8,9,7,6,4,5,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/rA:25OOOOOOCCCCCCCHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s1s7;s4s8;s5s9;s6s11s12;s8;s9;s10;s10;s11;s12;s13;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9779952 0.8348530 0.7560820 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= 5253 NPrTT= 26874 LenC2= 5068 LenP2D= 18036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.63D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -724.158931434908 -724.177940031572 -0.019008596664 -724.349970160930 -0.172030129358 -724.355731203529 -0.005761042598 -724.359716590223 -0.003985386695 -724.360856481216 -0.001139890993 -724.360870526942 -0.000014045726 -724.360873956210 -0.000003429269 -724.360745537466 0.000128418745 -724.360745915122 -0.000000377657 -724.360745941614 -0.000000026492 -724.360746065176 -0.000000123562 -724.360746070921 -0.000000005745 -724.360746071100 -0.000000000179 -724.360746071178 -0.000000000078 -724.360746071157 0.000000000021 -724.360746071 16 7.212084465850e+02 -3.613311284612e+03 1.211122317902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097364. 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= 11935 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= 6.73D-15 1.28D-09 XBig12= 1.04D+02 2.19D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.73D-15 1.28D-09 XBig12= 3.73D+01 1.07D+00. 75 vectors produced by pass 2 Test12= 6.73D-15 1.28D-09 XBig12= 1.21D-01 4.91D-02. 75 vectors produced by pass 3 Test12= 6.73D-15 1.28D-09 XBig12= 8.89D-05 7.09D-04. 51 vectors produced by pass 4 Test12= 6.73D-15 1.28D-09 XBig12= 6.26D-09 6.09D-06. 4 vectors produced by pass 5 Test12= 6.73D-15 1.28D-09 XBig12= 4.85D-13 5.83D-08. 1 vectors produced by pass 6 Test12= 6.73D-15 1.28D-09 XBig12= 3.75D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 356 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.153 2.442 88.782 -2.147 -0.473 82.727 151.061 11.426 173.288 -4.915 0.481 130.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1081.100S 2017-06-21T20:21:15.000+02:00 -18.81152 -18.80700 -18.79122 -18.78499 -18.75992 -18.75539 -9.99551 -9.98928 -9.98561 -9.97869 -9.97865 -9.96740 -9.96444 -1.00328 -0.97417 -0.96052 -0.94860 -0.93184 -0.92334 -0.74925 -0.69162 -0.67943 -0.63377 -0.60235 -0.57755 -0.52986 -0.50452 -0.49289 -0.47447 -0.46571 -0.45233 -0.44484 -0.43495 -0.41367 -0.39961 -0.39611 -0.37724 -0.37032 -0.34763 -0.34753 -0.33033 -0.31680 -0.31464 -0.30330 -0.28701 -0.26964 -0.25199 -0.24666 -0.24011 -0.23027 -0.21272 -0.03865 -0.00366 0.01401 0.03460 0.05288 0.06724 0.07692 0.09061 0.09363 0.11297 0.12096 0.12421 0.12860 0.13022 0.13725 0.14354 0.15772 0.16759 0.17744 0.18856 0.19923 0.21203 0.22355 0.22833 0.23687 0.25219 0.26943 0.29362 0.32307 0.32631 0.34170 0.34958 0.36833 0.37729 0.38476 0.39100 0.40450 0.41770 0.43300 0.44467 0.46111 0.47516 0.49052 0.53236 0.54914 0.56893 0.60198 0.62096 0.63020 0.63759 0.65671 0.68391 0.73242 0.75538 0.77071 0.79813 0.81190 0.82489 0.83400 0.85103 0.87181 0.87484 0.87782 0.90758 0.93903 0.97483 0.99303 0.99557 1.00253 1.02028 1.03285 1.04063 1.06178 1.07084 1.10026 1.12084 1.13515 1.14796 1.17187 1.18153 1.20921 1.21172 1.31931 1.38443 1.63277 1.68827 1.71660 1.74123 1.75544 1.78181 22.33642 22.49157 22.55703 22.56364 22.61325 22.62339 22.63894 41.46927 41.48818 41.50804 41.51223 41.53143 41.55101 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 O O O O C C C C C C C H H H H H H H H H H H H -0.295320 -0.490522 -0.468210 -0.430897 -0.480195 -0.461991 0.384803 -0.217460 -0.277709 -0.449388 -0.168790 -0.160486 -0.160056 0.263350 0.259627 0.242376 0.234269 0.246713 0.274666 0.276718 0.375474 0.389081 0.375131 0.377059 0.361757 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O O C C C C C C C -0.295320 -0.115048 -0.079130 -0.055766 -0.103136 -0.100234 0.384803 0.045890 -0.018082 0.027257 0.077923 0.114180 0.116662 0.00000 1.15698952e+00 -7.37841485e-01 -1.32416705e-01 9.71532936e+01 2.44218006e+00 8.87816757e+01 -2.14725936e+00 -4.73383589e-01 8.27272290e+01 -16.6592 -0.0011 -0.0007 0.0004 8.1048 12.8624 69.5054 102.9922 143.8646 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 69.4728 102.9777 143.8609 201.4698 220.5929 237.8893 244.5978 264.4233 276.6320 300.8425 323.5615 339.4013 349.5510 383.8319 401.2110 457.2340 468.6208 513.8991 514.6532 550.8617 588.0119 646.0588 697.9084 786.5404 815.2811 825.2877 860.3547 883.5399 930.4263 940.2262 951.7130 966.7854 981.3388 1001.9769 1017.4253 1048.6477 1056.6313 1124.3460 1129.1000 1134.6537 1200.5388 1214.4461 1241.1985 1244.5927 1256.5761 1270.8007 1275.5847 1295.6452 1319.7001 1341.6478 1359.6951 1387.3333 1395.1051 1405.6780 1432.0029 1454.8785 1478.6186 3007.4277 3011.7412 3024.7288 3035.9119 3043.5472 3078.9854 3189.6867 3212.9495 3379.5288 3390.8766 3515.4104 3570.1236 3.9744 5.2811 3.3698 6.0758 8.0782 3.1068 3.0599 4.9772 5.0770 3.7339 2.3676 1.7413 3.4289 5.2710 3.2151 4.4578 1.2198 5.2337 4.4146 5.7159 4.8894 1.1542 4.5718 4.2597 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