Gaussian 09 GINC-KIMIK2075 CBGUSER 000094716 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 196.11529999999993 0 1 AuxInfo=1/0/N:9,6,14,13,5,12,11,10,7,8,15,2,3,4,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:27OO1OO1CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1;s1s2s5;s6;s7;s7;s10;s11;s12s13;s3s4s10;s5;s5;s6;s6;s9;s9;s9;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29807.inp" -scrdir="/scratch/" chk=000094716.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 000094716 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 16 16 16 16 12 12 12 12 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 7 8 8 15 27 15 6 8 16 17 9 18 19 10 11 20 21 22 12 15 13 23 14 24 14 25 26 1.3968 1.3936 1.2236 1.3604 0.9811 1.2343 1.5264 1.5128 1.0957 1.0958 1.5199 1.0967 1.0967 1.3777 1.3787 1.0947 1.0947 1.0943 1.3949 1.4564 1.3949 1.0855 1.3949 1.0868 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 15 6 6 6 8 8 16 5 5 5 9 9 18 1 1 10 1 1 2 6 6 6 20 20 21 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 27 8 16 17 16 17 17 9 18 19 18 19 19 10 11 11 2 5 5 20 21 22 21 22 22 12 15 15 13 23 23 14 24 24 14 25 25 13 26 26 4 10 10 112.8942 111.845 111.9336 109.7781 109.6842 108.2265 108.0789 109.0768 111.519 109.9257 109.9693 109.3448 109.2107 106.7498 119.6848 117.8696 122.4456 126.574 108.0219 125.404 110.9815 111.0039 110.2684 108.3199 108.0816 108.0797 118.7919 122.106 119.1021 118.7632 121.2923 119.9444 119.9931 121.7557 118.2464 120.0012 119.9975 120.0013 120.005 120.0175 119.9772 122.2528 112.4033 125.3439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 27 27 8 8 8 16 16 16 17 17 17 6 6 16 16 17 17 5 5 5 18 18 18 19 19 19 1 1 11 11 1 1 10 10 7 7 15 15 7 7 12 12 7 7 23 23 10 10 24 24 11 11 25 25 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 8 8 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 10 11 2 5 4 10 9 18 19 9 18 19 9 18 19 1 2 1 2 1 2 20 21 22 20 21 22 20 21 22 12 15 12 15 13 23 13 23 14 24 14 24 3 4 3 4 14 25 14 25 13 26 13 26 12 26 12 26 90.0413 -89.9995 -0.0221 -179.999 -0.0167 -179.961 -178.6256 59.9295 -57.3205 61.1681 -60.2768 -177.5268 -58.668 179.8871 62.6371 178.9946 -0.9827 -59.8975 120.1251 58.1021 -121.8752 -60.1876 60.3327 -179.9214 61.594 -177.8857 -58.1398 178.0672 -61.4125 58.3334 179.9718 -0.0368 0.0146 -179.9941 -179.9622 -0.0394 -0.0042 179.9186 -0.0177 -179.198 179.9907 0.8104 -150.0577 30.0 29.9336 -150.0087 -0.003 179.9442 -179.9269 0.0204 0.0109 -179.7998 179.2197 -0.5909 -0.0004 179.8103 -179.9477 -0.1369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5975 LenP2D= 19934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.51D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00407 0.00469 0.00797 0.01388 0.01999 0.02097 0.02156 0.02160 0.02174 0.02202 0.02223 0.02238 0.02274 0.02361 0.03618 0.03695 0.04349 0.04942 0.05179 0.05571 0.05598 0.06197 0.08119 0.08281 0.09613 0.12132 0.13294 0.14787 0.15717 0.15998 0.16001 0.16006 0.16018 0.16033 0.16089 0.21366 0.21995 0.22074 0.22594 0.22951 0.23664 0.24582 0.25258 0.26120 0.26306 0.27664 0.29787 0.30583 0.31498 0.33601 0.34075 0.34111 0.34148 0.34279 0.34303 0.34437 0.34469 0.35251 0.35265 0.35300 0.35460 0.38916 0.40228 0.42679 0.42788 0.45812 0.46507 0.46716 0.48143 0.50842 0.52044 0.59992 0.88008 0.93315 RFO step: Lambda=-8.37979300D-09. 1 2 0.00039194 0.00000020 0.00000011 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.67562 2.72132 2.34333 2.65835 1.87933 2.37353 2.91426 2.85306 2.08984 2.09510 2.91561 2.09171 2.08893 2.69566 2.66306 2.09094 2.09068 2.08804 2.68865 2.80763 2.66472 2.06711 2.65889 2.06495 2.67474 2.06970 2.06838 2.08807 1.88807 1.97897 1.94770 1.93074 1.90158 1.84654 1.85132 1.94837 1.91100 1.90445 1.91898 1.92448 1.85413 2.14034 2.03250 2.10846 2.13440 1.90337 2.24525 1.94287 1.93952 1.93811 1.87961 1.88026 1.88070 2.06206 2.12743 2.09308 2.09552 2.06707 2.12059 2.11488 2.06130 2.10699 2.09501 2.08855 2.09961 2.09031 2.09375 2.09911 2.10236 1.95510 2.22560 1.13590 -2.07125 0.24283 -2.91683 -0.01868 3.13854 -3.08689 1.06720 -0.95535 1.04104 -1.08805 -3.11060 -1.01578 3.13831 1.11576 -2.85680 0.26523 -0.67648 2.44555 1.30735 -1.85381 -1.04910 1.04594 3.13917 1.07539 -3.11276 -1.01952 3.11411 -1.07404 1.01920 3.08988 -0.01391 0.01662 -3.08717 -3.08629 0.05954 -0.00897 3.13686 -0.01037 3.13780 3.09419 -0.04083 -3.13724 0.02134 0.04281 -3.08180 -0.00533 -3.13973 3.13189 -0.00251 -0.00353 -3.14125 3.13132 -0.00641 0.01153 -3.13394 -3.13730 0.00042 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 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 0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -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 0.00000 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 0.00000 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 0.00003 -0.00015 0.00000 0.00011 0.00000 -0.00001 0.00003 0.00007 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00009 -0.00005 -0.00004 -0.00001 -0.00004 0.00001 -0.00001 0.00010 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00003 -0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00001 0.00004 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00049 -0.00044 -0.00004 0.00007 -0.00005 0.00008 0.00004 0.00005 0.00003 0.00007 0.00007 0.00005 -0.00002 -0.00002 -0.00004 0.00062 0.00074 0.00059 0.00071 0.00070 0.00082 0.00022 0.00022 0.00022 0.00021 0.00021 0.00021 0.00023 0.00022 0.00023 0.00018 0.00024 0.00012 0.00018 -0.00016 -0.00017 -0.00011 -0.00012 -0.00004 0.00000 -0.00010 -0.00005 0.00008 0.00022 0.00014 0.00028 0.00001 -0.00001 0.00002 0.00000 -0.00006 -0.00010 -0.00010 -0.00014 0.00008 0.00011 0.00009 0.00013 0.00001 -0.00005 0.00002 -0.00006 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00008 -0.00007 -0.00001 0.00002 0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00037 -0.00037 0.00000 -0.00006 -0.00001 0.00000 0.00005 0.00005 0.00005 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00016 0.00010 0.00018 0.00012 0.00018 0.00012 0.00009 0.00009 0.00009 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00001 0.00010 0.00002 0.00011 0.00001 0.00003 0.00001 0.00003 -0.00004 -0.00001 -0.00013 -0.00010 0.00023 0.00024 0.00032 0.00033 -0.00002 -0.00002 -0.00004 -0.00004 0.00003 0.00008 0.00001 0.00006 0.00000 -0.00005 0.00000 -0.00005 0.00004 -0.00020 0.00003 0.00005 0.00000 -0.00001 0.00005 0.00006 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00004 -0.00003 -0.00001 -0.00005 0.00004 -0.00004 0.00009 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00007 -0.00009 0.00002 0.00006 0.00006 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00086 -0.00081 -0.00004 0.00001 -0.00006 0.00008 0.00010 0.00010 0.00008 0.00008 0.00008 0.00006 0.00000 0.00000 -0.00002 0.00078 0.00084 0.00077 0.00083 0.00088 0.00094 0.00031 0.00031 0.00031 0.00031 0.00031 0.00031 0.00033 0.00033 0.00033 0.00019 0.00034 0.00014 0.00029 -0.00015 -0.00013 -0.00010 -0.00009 -0.00008 -0.00001 -0.00022 -0.00015 0.00031 0.00046 0.00046 0.00061 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00010 -0.00009 0.00007 0.00006 0.00009 0.00008 2.67566 2.72112 2.34336 2.65840 1.87933 2.37352 2.91431 2.85312 2.08981 2.09509 2.91561 2.09171 2.08892 2.69566 2.66304 2.09094 2.09068 2.08804 2.68865 2.80761 2.66473 2.06710 2.65889 2.06495 2.67474 2.06970 2.06838 2.08820 1.88803 1.97894 1.94769 1.93070 1.90162 1.84651 1.85142 1.94837 1.91100 1.90444 1.91898 1.92448 1.85414 2.14041 2.03241 2.10848 2.13446 1.90343 2.24513 1.94288 1.93953 1.93811 1.87961 1.88026 1.88071 2.06204 2.12746 2.09306 2.09550 2.06710 2.12058 2.11488 2.06132 2.10696 2.09501 2.08855 2.09960 2.09031 2.09375 2.09912 2.10237 1.95507 2.22562 1.13504 -2.07206 0.24279 -2.91682 -0.01874 3.13862 -3.08679 1.06730 -0.95527 1.04112 -1.08797 -3.11054 -1.01579 3.13831 1.11574 -2.85602 0.26607 -0.67571 2.44638 1.30823 -1.85286 -1.04879 1.04625 3.13948 1.07570 -3.11245 -1.01921 3.11443 -1.07371 1.01953 3.09007 -0.01358 0.01677 -3.08688 -3.08644 0.05941 -0.00907 3.13677 -0.01045 3.13779 3.09397 -0.04098 -3.13693 0.02180 0.04327 -3.08118 -0.00534 -3.13976 3.13187 -0.00255 -0.00355 -3.14127 3.13122 -0.00649 0.01160 -3.13388 -3.13721 0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.003010 0.000392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.134595e-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 R27 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 7 8 8 15 27 15 6 8 16 17 9 18 19 10 11 20 21 22 12 15 13 23 14 24 14 25 26 1.4159 1.4401 1.24 1.4067 0.9945 1.256 1.5422 1.5098 1.1059 1.1087 1.5429 1.1069 1.1054 1.4265 1.4092 1.1065 1.1063 1.1049 1.4228 1.4857 1.4101 1.0939 1.407 1.0927 1.4154 1.0952 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 7 15 6 6 6 8 8 16 5 5 5 9 9 18 1 1 10 1 1 2 6 6 6 20 20 21 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 27 8 16 17 16 17 17 9 18 19 18 19 19 10 11 11 2 5 5 20 21 22 21 22 22 12 15 15 13 23 23 14 24 24 14 25 25 13 26 26 4 10 10 119.6375 108.1784 113.3868 111.595 110.6235 108.9523 105.799 106.0731 111.6335 109.4922 109.1167 109.9493 110.2647 106.2337 122.6327 116.4535 120.8058 122.2921 109.0551 128.6432 111.3185 111.1266 111.0457 107.6939 107.7309 107.7564 118.1471 121.8927 119.9248 120.0643 118.4346 121.5007 121.1737 118.1038 120.7214 120.0352 119.6649 120.2987 119.7662 119.963 120.2704 120.4564 112.0188 127.5178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 27 27 8 8 8 16 16 16 17 17 17 6 6 16 16 17 17 5 5 5 18 18 18 19 19 19 1 1 11 11 1 1 10 10 7 7 15 15 7 7 12 12 7 7 23 23 10 10 24 24 11 11 25 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 8 8 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 10 11 2 5 4 10 9 18 19 9 18 19 9 18 19 1 2 1 2 1 2 20 21 22 20 21 22 20 21 22 12 15 12 15 13 23 13 23 14 24 14 24 3 4 3 4 14 25 14 25 13 26 13 26 12 26 12 65.0821 -118.674 13.9134 -167.1223 -1.0704 179.8249 -176.8659 61.1462 -54.7376 59.6474 -62.3406 -178.2244 -58.2001 179.812 63.9282 -163.6825 15.1966 -38.7594 140.1197 74.9057 -106.2152 -60.1092 59.9279 179.8613 61.6151 -178.3478 -58.4144 178.4252 -61.5377 58.3957 177.037 -0.7971 0.9525 -176.8816 -176.8315 3.4115 -0.5142 179.7288 -0.5942 179.7825 177.284 -2.3393 -179.7506 1.2225 2.4529 -176.574 -0.3051 -179.8934 179.4443 -0.1439 -0.202 -179.9806 179.4115 -0.367 0.6605 -179.5616 -179.7539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 196.11529999999993 AuxInfo=1/0/N:9,6,14,13,5,12,11,10,7,8,15,2,3,4,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:27OO1OO1CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1;s1s2s5;s6;s7;s7;s10;s11;s12s13;s3s4s10;s5;s5;s6;s6;s9;s9;s9;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339084 0.000000 4.092571 4.353886 0.000000 2.758492 3.922895 2.272962 0.000000 2.352706 2.435275 5.428796 3.933828 0.000000 3.719434 2.823137 6.228455 5.040275 1.526416 0.000000 1.396833 2.683374 3.579909 2.960652 3.634831 4.840865 0.000000 1.393587 1.223580 4.400892 3.339703 1.512824 2.518670 2.325469 0.000000 4.870705 4.330909 7.416207 5.985940 2.518355 1.519917 6.127844 3.866954 0.000000 2.398995 3.301400 2.341357 2.392507 4.451357 5.560459 1.377683 3.154969 6.857023 0.000000 2.377479 3.286370 4.713584 4.321382 4.422109 5.542997 1.378692 3.131750 6.846446 2.415958 0.000000 3.667196 4.286435 2.729531 3.569335 5.764202 6.800949 2.386379 4.377301 8.159337 1.394882 2.789789 0.000000 3.653142 4.274976 4.917968 5.068545 5.741691 6.786766 2.386919 4.360651 8.150524 2.789685 1.394913 2.415975 0.000000 4.152441 4.696963 4.099172 4.766873 6.308841 7.336422 2.755725 4.867340 8.733847 2.415947 2.415930 1.394911 1.394746 0.000000 2.843539 3.652234 1.360428 1.234272 4.395857 5.423702 2.480269 3.396802 6.583827 1.456356 3.755827 2.458195 4.245924 3.741165 0.000000 2.585474 3.113777 6.227163 4.593116 1.095666 2.159228 3.897635 2.127439 2.771598 4.934958 4.441060 6.209213 5.824413 6.583172 5.075872 0.000000 2.568911 3.120862 5.136337 3.369367 1.095845 2.158167 3.884846 2.125662 2.750298 4.469343 4.895655 5.851407 6.183178 6.585329 4.100193 1.784996 0.000000 4.040928 2.774521 6.740026 5.751641 2.161857 1.096672 5.011521 2.767642 2.148752 5.858036 5.466195 6.985757 6.660696 7.336508 5.956600 2.495790 3.066741 0.000000 4.018502 2.750660 5.740231 4.834648 2.162437 1.096707 4.982831 2.747934 2.147063 5.455764 5.816649 6.649829 6.949080 7.313156 5.144411 3.067525 2.510518 1.760310 0.000000 5.035954 4.791632 8.058123 6.472606 2.779889 2.167966 6.340621 4.192028 1.094706 7.230434 6.916995 8.532912 8.269050 8.992128 7.097261 2.583308 3.111089 2.507105 3.065713 0.000000 5.018265 4.776900 7.235069 5.666825 2.781379 2.168253 6.317730 4.178896 1.094715 6.905598 7.199210 8.257367 8.504495 8.972340 6.424947 3.144860 2.561419 3.067075 2.504268 1.774864 0.000000 5.799129 4.911473 8.096226 6.849441 3.468740 2.158736 6.983946 4.670435 1.094344 7.671470 7.664616 8.928954 8.923159 9.492692 7.381645 3.768855 3.753664 2.474093 2.473299 1.771894 1.771881 0.000000 2.613598 3.474303 5.672502 5.019616 4.295829 5.376419 2.152628 3.222515 6.590430 3.400037 1.085515 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156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81632 -18.81495 -18.76753 -18.76313 -10.04045 -10.03096 -9.97914 -9.93371 -9.92459 -9.92333 -9.92092 -9.91822 -9.90280 -9.88740 -9.87699 -1.04164 -1.03571 -0.96229 -0.94749 -0.81316 -0.73290 -0.72596 -0.70336 -0.65202 -0.62401 -0.58801 -0.57624 -0.53385 -0.51685 -0.48769 -0.45583 -0.44831 -0.44103 -0.43206 -0.41848 -0.41536 -0.41000 -0.40115 -0.38238 -0.37234 -0.36057 -0.35391 -0.34010 -0.33722 -0.32987 -0.32753 -0.30646 -0.29607 -0.28820 -0.28259 -0.27530 -0.25158 -0.24346 -0.23391 -0.22915 -0.08711 -0.05115 -0.04266 -0.00682 0.03876 0.07656 0.08569 0.09588 0.10166 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4.666111 6.210985 6.058453 6.719609 4.842503 0.000000 2.727822 3.056222 5.098774 2.793970 1.108677 2.193595 3.960308 2.102389 2.796884 4.408118 5.125700 5.830589 6.380892 6.678879 3.866011 1.769484 0.000000 4.012081 3.010568 7.097447 5.105524 2.177757 1.106886 5.166956 2.813813 2.184263 5.969909 5.885909 7.247693 7.177556 7.776511 5.862799 2.554506 3.103239 0.000000 4.139426 2.765705 6.112959 4.139789 2.171812 1.105413 5.180631 2.758133 2.187197 5.577771 6.226452 6.890985 7.419279 7.707267 5.057609 3.104313 2.545682 1.769532 0.000000 5.051543 4.977360 8.193041 5.911768 2.821937 2.201370 6.445127 4.247526 1.106477 7.256532 7.240324 8.650276 8.630704 9.259617 6.938460 2.641025 3.158456 2.553569 3.113585 0.000000 5.155666 4.832289 7.349634 5.093856 2.817514 2.198844 6.457847 4.211284 1.106341 6.936046 7.524143 8.352579 8.836525 9.202875 6.267643 3.181084 2.607346 3.110184 2.554134 1.786727 0.000000 5.886995 5.079875 8.400197 6.228474 3.516564 2.196764 7.169376 4.736792 1.104941 7.783889 8.079565 9.158952 9.404441 9.887817 7.287339 3.838334 3.813999 2.528250 2.532226 1.786018 1.786198 0.000000 2.579836 4.029273 5.836262 5.080679 4.661884 5.814276 2.156494 3.634520 7.010834 3.444182 1.093867 3.913383 2.190173 3.448720 4.700279 4.391898 5.222050 5.628870 6.271015 6.901368 7.440970 7.867721 0.000000 4.648975 5.067077 2.309826 3.954065 6.540938 7.648026 3.427865 5.260496 8.934341 2.164042 3.912398 1.092727 3.437767 2.178227 2.698579 7.014559 6.409225 7.973241 7.412913 9.356659 8.881137 9.752791 5.005868 0.000000 4.572282 5.667374 6.081652 6.279172 6.878798 8.026846 3.432263 5.614779 9.332544 3.941445 2.171791 3.436007 1.095236 2.183371 5.426035 6.782824 7.292370 7.867291 8.278576 9.334391 9.688740 10.169159 2.523797 4.348063 0.000000 5.332016 6.065131 4.745949 5.855821 7.606960 8.761235 3.919095 6.225386 10.121336 3.453503 3.440412 2.171650 2.182492 1.094540 4.688518 7.812805 7.752403 8.822153 8.733879 10.351432 10.277531 10.954574 4.358867 2.511942 2.519702 0.000000 4.879875 4.806613 0.994497 2.357763 5.652719 6.522891 4.486240 4.897040 7.505729 3.250211 5.706879 3.715583 5.969856 5.122003 1.959809 6.422524 5.082607 7.221452 6.036030 8.156658 7.119174 8.246301 6.629182 3.270375 7.044101 5.733450 0.000000 1.0927042 0.3508659 0.2847636 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5941 LenP2D= 19771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.81D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -725.985709029526 -725.886294290230 0.099414739296 -726.211721423126 -0.325427132896 -726.218895201959 -0.007173778834 -726.356831713782 -0.137936511823 -726.361602233385 -0.004770519603 -726.361938758268 -0.000336524883 -726.362050359283 -0.000111601015 -726.362065050048 -0.000014690766 -726.362067348951 -0.000002298903 -726.362126904360 -0.000059555408 -726.362127099234 -0.000000194874 -726.362127041451 0.000000057783 -726.362127132033 -0.000000090582 -726.362127138972 -0.000000006939 -726.362127139094 -0.000000000122 -726.362127139102 -0.000000000008 -726.362127139097 0.000000000005 -726.362127139 18 7.239778789934e+02 -3.658506128373e+03 1.228283425143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.00992613e-01 -2.42742157e-01 -2.29151494e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002601603 -0.003342181 -0.004151011 -0.016746062 -0.004886270 0.028857373 -0.019931487 0.007934155 0.023518010 0.023871145 0.014885067 -0.019079693 -0.000415223 -0.000516265 0.010308583 0.000243527 -0.000503352 0.002214887 0.005777791 -0.007661720 -0.014121104 0.040032444 0.007296299 -0.025000657 0.003830581 0.000245628 0.000154594 -0.015745414 0.014200417 0.009736425 -0.005270058 -0.017791311 -0.001330171 -0.017657766 -0.001650060 0.005602198 -0.004165108 -0.011412120 -0.000138509 -0.011093951 0.000339354 0.003064670 0.004159500 -0.005912871 -0.005472309 0.000391235 -0.001880622 -0.008327269 -0.001284645 0.003605235 -0.007417603 -0.001820697 -0.004698529 0.003946847 -0.003024332 0.002878933 0.004653789 0.003046684 -0.004421095 -0.005604885 0.001604507 0.006210991 -0.003982596 0.006329420 0.000213938 0.003557669 0.005791596 -0.002211843 -0.001734308 0.002009653 0.006333257 0.001394018 -0.001890175 -0.005951945 0.000164913 -0.005593742 -0.000607765 0.001832735 0.004948976 0.009304675 -0.002646597 0.040032444 0.010129520 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -726.381611225320 -726.381621334237 -0.000010108917 -726.381621229536 0.000000104701 -726.381621355715 -0.000000126179 -726.381621358507 -0.000000002792 -726.381621359339 -0.000000000832 -726.381621359402 -0.000000000063 -726.381621359416 -0.000000000015 -726.381621359 8 7.229474081896e+02 -3.631780305859e+03 1.215680649502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813896 -18.810509 -18.770968 -18.766077 -10.046137 -10.034198 -9.988705 -9.943906 -9.931183 -9.927664 -9.925042 -9.923444 -9.908336 -9.894341 -9.883102 -1.022122 -1.012132 -0.945360 -0.938457 -0.799581 -0.726930 -0.716757 -0.696614 -0.648036 -0.615367 -0.577896 -0.569017 -0.531130 -0.509222 -0.481651 -0.447579 -0.439257 -0.435282 -0.427588 -0.412675 -0.411172 -0.402235 -0.399364 -0.375661 -0.368597 -0.355712 -0.354101 -0.341740 -0.335840 -0.325971 -0.322392 -0.307788 -0.297879 -0.286583 -0.282183 -0.271843 -0.249629 -0.241596 -0.235918 -0.226305 -0.098864 -0.057598 -0.041180 -0.007197 0.035793 0.064812 0.087794 0.092877 0.103511 0.114683 0.123093 0.124966 0.129909 0.143097 0.151168 0.155198 0.162676 0.172326 0.178245 0.181063 0.196207 0.198256 0.205614 0.220786 0.230554 0.238825 0.245782 0.253379 0.261767 0.265658 0.274181 0.276087 0.283920 0.286494 0.302836 0.309503 0.323097 0.331046 0.340367 0.347243 0.356986 0.360694 0.372197 0.379594 0.383705 0.391288 0.397690 0.413280 0.414575 0.419829 0.439983 0.448838 0.459057 0.467872 0.485533 0.498434 0.516726 0.525328 0.535764 0.576316 0.589515 0.599536 0.617676 0.622366 0.648166 0.665102 0.678860 0.694715 0.714227 0.740448 0.766486 0.775851 0.806620 0.825695 0.844861 0.874436 0.895033 0.895801 0.907145 0.931347 0.949277 0.966661 0.975365 1.017353 1.027848 1.035930 1.057577 1.069646 1.085909 1.096727 1.119298 1.124906 1.141581 1.156853 1.204550 1.220165 1.283336 1.311257 1.419503 1.461154 1.589123 1.713322 1.729183 1.804928 22.257629 22.404453 22.478815 22.542294 22.549011 22.560788 22.635967 22.652156 22.654638 22.666924 22.755236 41.455096 41.535098 41.547806 41.577338 29.116174 29.114772 29.116690 29.116290 15.956796 15.957351 15.956088 15.953462 15.955993 15.954410 15.954204 15.955609 15.955635 15.958849 15.957702 2.479392 2.519894 2.796244 2.861112 1.572503 1.474564 1.650161 1.672941 1.555128 1.731117 1.659510 1.597068 1.511284 1.602123 1.519226 1.574560 1.466749 1.543147 1.516180 1.795433 1.599814 1.593362 1.606021 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2.655161 2.712132 2.873050 2.772176 2.933112 2.882119 4.847027 5.172525 5.287608 5.398707 57.409616 57.406881 57.403580 57.404434 57.409024 57.403921 57.392165 57.395728 57.394203 57.377550 57.382019 105.853466 105.843933 105.840847 105.840658 7.229474081896D+02 PT2738.700S 2017-06-21T04:29:35.000+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 26 27 O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.253524 -0.188332 -0.410962 -0.225021 -0.494489 -0.344919 0.289491 0.195960 -0.688670 0.172985 -0.348409 -0.318725 -0.205735 -0.233391 0.083390 0.235295 0.256559 0.215843 0.219873 0.208121 0.212013 0.223788 0.258459 0.271028 0.241132 0.241361 0.386879 0.00000 -10.03420 -9.98870 -9.94391 -9.93118 -9.92766 -9.92504 -9.92344 -9.90834 -9.89434 -9.88310 -1.02212 -1.01213 -0.94536 -0.93846 -0.79958 -0.72693 -0.71676 -0.69661 -0.64804 -0.61537 -0.57790 -0.56902 -0.53113 -0.50922 -0.48165 -0.44758 -0.43926 -0.43528 -0.42759 -0.41267 -0.41117 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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 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|26 H 1S|2S|27 H 1S|2S 1.13235 0.85930 0.94490 0.91143 0.97832 1.27930 1.17487 0.17474 0.45980 0.38696 1.13254 0.85912 0.97885 0.85407 1.28605 1.02587 1.06583 0.40730 0.37041 0.21358 1.13236 0.85939 0.95226 0.89361 1.19044 0.99791 1.25769 0.42358 0.23033 0.50535 1.13252 0.85915 0.97310 0.86704 1.05209 1.29077 1.03500 0.22493 0.44202 0.37832 1.17423 0.81418 0.72768 0.64298 0.84765 0.94035 0.90432 0.05893 0.21733 0.15314 1.17428 0.81434 0.72439 0.60542 0.84290 0.93028 0.88606 0.04281 0.20269 0.12243 1.17445 0.81386 0.77359 0.33816 0.76116 0.95390 0.80721 -0.03464 -0.04684 0.15871 1.17476 0.81379 0.81379 0.27168 0.86238 0.69777 0.83352 0.08919 0.14923 0.05856 1.17425 0.81438 0.72444 0.68693 0.88164 0.91527 0.90524 0.16022 0.21910 0.20406 1.17429 0.81392 0.75160 0.44396 0.91527 0.87837 0.83259 -0.11899 -0.04483 0.21561 1.17437 0.81408 0.75463 0.54059 0.92090 0.91948 0.78437 0.06760 0.14057 0.23876 1.17441 0.81399 0.75681 0.57144 0.90450 0.95293 0.74459 0.07190 0.09789 0.21696 1.17445 0.81414 0.76065 0.52288 0.91126 0.93608 0.74670 0.01168 0.10459 0.21503 1.17439 0.81416 0.75399 0.53370 0.93667 0.90371 0.77229 0.14892 -0.03436 0.22846 1.17463 0.81383 0.80489 0.23681 0.83578 0.87053 0.73402 0.09632 0.12765 0.16413 0.50710 0.25676 0.50192 0.23146 0.51318 0.27885 0.51202 0.26103 0.51093 0.28094 0.51048 0.27749 0.51099 0.26699 0.51066 0.23184 0.51079 0.20744 0.51465 0.24812 0.51466 0.24815 0.47168 0.14175 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.301978 -0.193605 -0.442908 -0.254943 -0.480787 -0.345589 0.300442 0.235316 -0.685535 0.138209 -0.355340 -0.305426 -0.197436 -0.231926 0.141411 0.236137 0.266613 0.207964 0.226949 0.208136 0.212026 0.222017 0.257494 0.281769 0.237228 0.237190 0.386570 0.00000 -5.19438415e-01 -1.83989363e-01 -4.56736492e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3203 -0.4677 -1.1609 1.8192 -73.3848 -74.5534 -94.6942 1.2473 -2.8128 3.0322 7.4927 6.3241 -13.8167 1.2473 -2.8128 3.0322 -51.5520 32.5302 -26.8425 -33.2473 -15.3043 -1.4035 -10.3447 9.8588 -4.3695 -0.0948 -3629.6257 -791.9246 -271.8385 -9.8166 -19.1819 -73.7699 -1.1296 -11.1199 -39.5130 -784.6210 -713.0435 -219.5949 -11.0611 0.6138 -30.2106 0 -726.3816214 9.661E-9 9.677E-6 5.5706182,4.7017789,-10.2723971,0.9273271,-2.0912562,2.2543825 C01 [X(C11H12O4)] -0.5194384 -0.1839894 -0.4567365 @ 0.000028761 -0.000010931 0.000037575 0.000001195 0.000010353 0.000014877 -0.000001533 -0.000009081 -0.000004552 -0.000002580 -0.000002169 -0.000006048 0.000002106 0.000004457 -0.000007259 0.000006148 0.000000876 0.000001637 -0.000011708 0.000007410 -0.000002966 -0.000028360 -0.000010512 -0.000052149 -0.000000523 0.000004879 -0.000000507 -0.000004320 -0.000002430 0.000004258 0.000012798 -0.000001568 -0.000006371 0.000001800 -0.000001940 0.000000044 -0.000002556 0.000001305 0.000004860 0.000002196 -0.000006286 0.000001267 -0.000003578 0.000003053 0.000012587 0.000001456 0.000002481 0.000002502 -0.000001470 0.000001377 0.000002762 0.000001993 0.000006044 -0.000000077 -0.000000345 0.000003903 -0.000002458 -0.000000295 0.000004414 -0.000001735 -0.000001358 0.000003827 -0.000001027 -0.000000811 0.000004640 -0.000002802 0.000001551 -0.000000385 0.000002641 -0.000001438 -0.000003401 0.000000752 0.000002403 -0.000003392 0.000002208 0.000001562 -0.000004870 0.000001680 -0.000003095 -0.000002057 -0.000001698 196.11529999999993 AuxInfo=1/0/N:9,6,14,13,5,12,11,10,7,8,15,2,3,4,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:27OO1OO1CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1;s1s2s5;s6;s7;s7;s10;s11;s12s13;s3s4s10;s5;s5;s6;s6;s9;s9;s9;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000094716 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:9,6,14,13,5,12,11,10,7,8,15,2,3,4,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:27OO1OO1CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1;s1s2s5;s6;s7;s7;s10;s11;s12s13;s3s4s10;s5;s5;s6;s6;s9;s9;s9;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32184.inp" -scrdir="/scratch/" chk=000094716-Freq.chk nprocshared=8 mem=31GB #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 000094716 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 16 16 16 16 12 12 12 12 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000101 0.000033 0.121885 0.032971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.253736e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 966.7706608803 174 408 174 55 55 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:9,6,14,13,5,12,11,10,7,8,15,2,3,4,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:27OO1OO1CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1;s1s2s5;s6;s7;s7;s10;s11;s12s13;s3s4s10;s5;s5;s6;s6;s9;s9;s9;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349352 0.000000 4.364294 4.456545 0.000000 2.822766 3.050267 2.312512 0.000000 2.402669 2.480995 5.526558 3.336905 0.000000 3.777983 2.946870 6.509617 4.384182 1.542159 0.000000 1.415879 2.822070 3.739209 3.012079 3.729390 5.002887 0.000000 1.440059 1.240036 4.566876 2.739996 1.509773 2.550696 2.468815 0.000000 4.944264 4.461132 7.616986 5.375032 2.552077 1.542874 6.272004 3.910441 0.000000 2.493560 3.256718 2.398640 2.461286 4.444657 5.646495 1.426482 3.183825 6.915329 0.000000 2.401736 3.766506 4.860750 4.416051 4.721825 5.934299 1.409229 3.502606 7.206677 2.465722 0.000000 3.764248 4.410486 2.724371 3.705346 5.839318 7.003177 2.444170 4.513342 8.314135 1.422772 2.819783 0.000000 3.705160 4.799603 5.017909 5.200635 6.047661 7.232148 2.442410 4.741932 8.550581 2.846223 1.410109 2.441419 0.000000 4.237674 5.065734 4.130144 4.915690 6.519457 7.696388 2.824564 5.152742 9.040873 2.465051 2.447406 1.407025 1.415409 0.000000 2.975804 3.308560 1.406739 1.256018 4.207621 5.304920 2.545920 3.226438 6.445130 1.485733 3.835211 2.518082 4.330923 3.816986 0.000000 2.489530 3.251753 6.217347 4.067124 1.105894 2.203775 3.902643 2.141718 2.822068 4.858525 4.666111 6.210986 6.058454 6.719609 4.842503 0.000000 2.727822 3.056222 5.098775 2.793970 1.108677 2.193595 3.960308 2.102389 2.796884 4.408118 5.125700 5.830590 6.380893 6.678879 3.866011 1.769485 0.000000 4.012082 3.010568 7.097447 5.105524 2.177757 1.106886 5.166956 2.813813 2.184263 5.969909 5.885909 7.247694 7.177557 7.776511 5.862799 2.554506 3.103240 0.000000 4.139425 2.765705 6.112958 4.139788 2.171811 1.105413 5.180630 2.758133 2.187197 5.577770 6.226452 6.890985 7.419279 7.707266 5.057608 3.104312 2.545681 1.769532 0.000000 5.051543 4.977360 8.193041 5.911768 2.821937 2.201370 6.445127 4.247526 1.106477 7.256532 7.240324 8.650276 8.630704 9.259617 6.938460 2.641024 3.158456 2.553569 3.113584 0.000000 5.155667 4.832289 7.349634 5.093856 2.817514 2.198844 6.457847 4.211284 1.106341 6.936046 7.524143 8.352579 8.836525 9.202875 6.267643 3.181083 2.607346 3.110183 2.554134 1.786727 0.000000 5.886996 5.079876 8.400197 6.228474 3.516563 2.196765 7.169376 4.736792 1.104942 7.783889 8.079565 9.158953 9.404442 9.887817 7.287339 3.838334 3.813999 2.528250 2.532227 1.786018 1.786198 0.000000 2.579836 4.029274 5.836262 5.080679 4.661884 5.814276 2.156494 3.634519 7.010834 3.444182 1.093867 3.913383 2.190174 3.448720 4.700279 4.391898 5.222050 5.628870 6.271015 6.901368 7.440970 7.867721 0.000000 4.648974 5.067076 2.309825 3.954065 6.540938 7.648025 3.427865 5.260496 8.934341 2.164042 3.912397 1.092727 3.437767 2.178227 2.698579 7.014559 6.409224 7.973241 7.412912 9.356658 8.881137 9.752791 5.005868 0.000000 4.572282 5.667374 6.081652 6.279171 6.878798 8.026846 3.432264 5.614779 9.332543 3.941445 2.171792 3.436007 1.095236 2.183371 5.426035 6.782824 7.292371 7.867292 8.278576 9.334391 9.688740 10.169160 2.523797 4.348063 0.000000 5.332015 6.065131 4.745949 5.855821 7.606961 8.761234 3.919095 6.225386 10.121336 3.453503 3.440411 2.171649 2.182491 1.094540 4.688518 7.812805 7.752404 8.822153 8.733879 10.351432 10.277531 10.954574 4.358867 2.511942 2.519701 0.000000 4.879875 4.806612 0.994497 2.357763 5.652720 6.522890 4.486241 4.897041 7.505729 3.250211 5.706879 3.715584 5.969857 5.122003 1.959809 6.422525 5.082608 7.221452 6.036029 8.156659 7.119174 8.246301 6.629183 3.270375 7.044101 5.733451 0.000000 C11H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:9,6,14,13,5,12,11,10,7,8,15,2,3,4,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:27OO1OO1CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1;s1s2s5;s6;s7;s7;s10;s11;s12s13;s3s4s10;s5;s5;s6;s6;s9;s9;s9;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0927043 0.3508659 0.2847636 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= 6555 NPrTT= 33762 LenC2= 5941 LenP2D= 19771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.81D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -726.020000412024 -725.876565192438 0.143435219586 -726.225564350821 -0.348999158383 -726.231922919679 -0.006358568857 -726.373813459057 -0.141890539379 -726.380883595724 -0.007070136666 -726.381427038006 -0.000543442282 -726.381571341341 -0.000144303336 -726.381592853858 -0.000021512517 -726.381597306005 -0.000004452146 -726.381577826364 0.000019479641 -726.381578045910 -0.000000219546 -726.381578000691 0.000000045219 -726.381578115252 -0.000000114561 -726.381578129689 -0.000000014438 -726.381578129893 -0.000000000203 -726.381578129944 -0.000000000051 -726.381578129959 -0.000000000015 -726.381578129959 0.000000000000 -726.381578130 19 7.229476085010e+02 -3.631780647928e+03 1.215680800416e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699681. IVT= 112156 IEndB= 112156 NGot= 4160749568 MDV= 4044729488 LenX= 4044729488 LenY= 4044698771 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749120 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595620. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 3.03D+02 8.90D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 1.58D+02 2.39D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 5.53D-01 7.79D-02. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 2.30D-04 1.57D-03. 57 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 3.82D-08 1.62D-05. 7 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 3.54D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 7.57D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 390 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.715 11.600 138.722 -9.132 3.863 79.312 303.652 20.576 267.004 -31.543 16.322 150.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT887.500S 2017-06-21T04:31:33.000+02:00 -18.81389 -18.81051 -18.77096 -18.76607 -10.04613 -10.03420 -9.98870 -9.94390 -9.93118 -9.92766 -9.92504 -9.92344 -9.90834 -9.89434 -9.88310 -1.02212 -1.01213 -0.94536 -0.93845 -0.79957 -0.72693 -0.71676 -0.69661 -0.64804 -0.61537 -0.57789 -0.56901 -0.53113 -0.50922 -0.48164 -0.44758 -0.43926 -0.43528 -0.42759 -0.41267 -0.41117 -0.40223 -0.39936 -0.37566 -0.36860 -0.35571 -0.35410 -0.34174 -0.33584 -0.32597 -0.32239 -0.30779 -0.29788 -0.28658 -0.28218 -0.27184 -0.24963 -0.24160 -0.23592 -0.22631 -0.09886 -0.05760 -0.04118 -0.00720 0.03580 0.06482 0.08779 0.09288 0.10351 0.11469 0.12309 0.12497 0.12991 0.14310 0.15117 0.15521 0.16268 0.17233 0.17825 0.18107 0.19621 0.19826 0.20561 0.22080 0.23056 0.23883 0.24579 0.25339 0.26177 0.26566 0.27417 0.27609 0.28392 0.28649 0.30283 0.30950 0.32311 0.33105 0.34036 0.34727 0.35701 0.36068 0.37219 0.37961 0.38373 0.39133 0.39772 0.41329 0.41464 0.41984 0.44000 0.44885 0.45906 0.46786 0.48553 0.49844 0.51672 0.52532 0.53577 0.57632 0.58955 0.59954 0.61765 0.62238 0.64816 0.66510 0.67886 0.69474 0.71423 0.74045 0.76651 0.77585 0.80661 0.82570 0.84485 0.87444 0.89503 0.89580 0.90715 0.93138 0.94926 0.96666 0.97536 1.01733 1.02786 1.03592 1.05758 1.06965 1.08591 1.09671 1.11928 1.12489 1.14153 1.15685 1.20455 1.22015 1.28333 1.31126 1.41951 1.46115 1.58914 1.71332 1.72919 1.80492 22.25764 22.40445 22.47882 22.54230 22.54901 22.56079 22.63596 22.65216 22.65464 22.66692 22.75524 41.45510 41.53510 41.54781 41.57734 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.301952 -0.193629 -0.442927 -0.254963 -0.480787 -0.345634 0.300379 0.235305 -0.685532 0.138344 -0.355283 -0.305443 -0.197478 -0.231957 0.141440 0.236140 0.266622 0.207967 0.226962 0.208141 0.212025 0.222021 0.257481 0.281763 0.237240 0.237192 0.386563 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 O O C C C C C C C C C C C -0.301952 -0.193629 -0.056364 -0.254963 0.021975 0.089294 0.300379 0.235305 -0.043344 0.138344 -0.097802 -0.023680 0.039762 0.005235 0.141440 0.00000 -5.26184955e-01 -2.10912751e-01 -4.36823271e-01 1.77714936e+02 1.16004729e+01 1.38721529e+02 -9.13237002e+00 3.86309758e+00 7.93118280e+01 -12.8894 -4.0556 -0.0008 0.0005 0.0006 5.6315 33.3866 37.6107 53.4666 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2161 37.5836 53.4378 61.5658 104.5491 108.0333 130.6560 164.9034 220.2410 232.9723 252.5017 282.2996 333.5239 352.4426 408.0409 423.4958 485.2388 501.5500 532.0564 573.9270 585.7397 603.5283 663.5162 689.0974 707.5007 737.3305 767.2733 784.9045 797.3167 861.4719 866.2080 891.0863 913.8301 972.7279 997.4957 999.7421 1037.0679 1041.5479 1063.5614 1099.0410 1104.2330 1121.7150 1156.8020 1175.8787 1191.3500 1220.2065 1268.2730 1281.0969 1295.0128 1316.5835 1362.5045 1386.2032 1393.0916 1431.3684 1436.1048 1470.9778 1472.9703 1478.4840 1485.0986 1575.8037 1610.4319 1639.5589 1691.9990 2974.6260 2991.4818 3001.7011 3038.2002 3056.0305 3077.3737 3079.0030 3141.1453 3159.2927 3174.8417 3187.1317 3533.3554 3.4498 3.9045 2.3935 5.0160 6.4207 3.2066 5.1665 4.7546 6.7880 1.0872 5.1170 5.4717 6.2822 3.7634 7.8310 3.1703 4.3365 3.4460 3.9617 6.5537 1.2681 5.3731 4.6962 3.5686 5.1513 1.1802 3.2762 1.7990 4.2328 3.1824 1.3585 1.5737 2.3899 1.3813 4.7128 1.3951 2.1889 2.6617 3.5703 1.5658 2.1114 2.1407 1.5678 1.1629 2.7393 1.3346 1.5001 1.1752 1.3377 2.5776 1.7001 11.1727 1.2142 2.2698 1.0823 2.4825 1.0852 1.0423 1.0769 6.7383 6.9680 8.4775 11.0562 1.0359 1.0626 1.0609 1.0974 1.0995 1.0990 1.1018 1.0867 1.0918 1.0963 1.0972 1.0642 0.0022 0.0032 0.0040 0.0112 0.0413 0.0220 0.0520 0.0762 0.1940 0.0348 0.1922 0.2569 0.4117 0.2754 0.7682 0.3350 0.6016 0.5107 0.6608 1.2719 0.2563 1.1531 1.2181 0.9984 1.5192 0.3780 1.1364 0.6530 1.5854 1.3915 0.6006 0.7362 1.1759 0.7701 2.7628 0.8215 1.3870 1.7012 2.3795 1.1143 1.5168 1.5869 1.2361 0.9474 2.2907 1.1708 1.4216 1.1364 1.3218 2.6324 1.8595 12.6492 1.3883 2.7399 1.3152 3.1649 1.3872 1.3424 1.3994 9.8584 10.6473 13.4268 18.6491 5.4005 5.6025 5.6320 5.9682 6.0501 6.1319 6.1543 6.3175 6.4205 6.5109 6.5668 7.8277 0.3665 1.6318 0.1922 1.8843 0.3919 3.8600 0.5263 2.8083 0.7733 0.0909 3.3195 7.6977 3.2780 0.2506 5.3137 11.5408 8.7188 5.9616 19.5808 6.1913 103.5954 30.3737 7.9522 60.6676 3.3130 16.1058 24.4771 25.5518 38.4386 37.2497 4.5551 2.2648 142.5718 3.6018 281.0658 13.1841 1.8555 244.5256 120.0865 8.3004 106.5856 40.8532 90.4543 3.3936 51.0627 0.5882 10.0734 19.7905 31.3547 75.9803 42.1012 3.8007 7.4967 12.7632 30.4499 62.0944 2.3104 12.7529 15.3843 19.1483 26.5970 352.3686 151.2411 38.4333 3.9713 24.9570 0.7526 1.1104 48.6723 70.3006 3.6579 14.9434 6.6487 7.5111 49.8728 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.10 0.03 -0.01 -0.07 0.02 0.14 -0.02 0.06 0.08 -0.09 -0.02 -0.02 -0.08 0.00 -0.03 0.20 -0.01 -0.02 -0.05 0.01 -0.02 -0.08 0.02 -0.05 0.22 -0.04 0.03 -0.02 0.00 -0.08 -0.01 -0.01 0.02 0.04 -0.02 -0.08 0.05 -0.04 -0.03 0.07 -0.04 0.08 -0.05 0.01 0.05 -0.21 0.15 -0.11 -0.20 -0.16 0.07 0.31 0.15 -0.12 0.31 -0.14 0.04 0.12 0.11 -0.16 0.12 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