Gaussian 09 GINC-KIMIK2070 CBGUSER 000287565 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.1695999999999 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,14,15,6,7,2,4,3,5,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:7.3,8.3,12.1,14.1/rA:33SOOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s6;s6;s7;s7;s2s4s6;s3s5s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16389.inp" -scrdir="/scratch/" chk=000287565.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287565 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 9 14 32 15 33 14 15 8 10 11 14 9 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.8158 1.8158 1.3862 0.9926 1.3862 0.9927 1.2054 1.2054 1.5321 1.5363 1.5315 1.5368 1.5321 1.5363 1.5315 1.5368 1.1112 1.1067 1.1111 1.1067 1.0962 1.0973 1.0982 1.0998 1.0948 1.0988 1.0962 1.0973 1.0982 1.0998 1.0948 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 8 14 15 8 8 8 10 10 11 9 9 9 12 12 13 1 1 1 6 6 16 1 1 1 7 7 18 6 6 6 20 20 21 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 32 33 10 11 14 11 14 14 12 13 15 13 15 15 6 16 17 16 17 17 7 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 6 6 5 7 7 104.4528 112.0531 112.0535 110.213 111.496 109.5356 110.5821 106.9632 107.9137 110.2176 111.4959 109.5232 110.5812 106.9706 107.9151 109.1119 110.4135 107.9551 111.6806 111.0701 106.5276 109.0908 110.4176 107.9631 111.6816 111.0781 106.5285 111.1607 111.7273 111.6815 106.9671 107.6135 107.4482 111.9894 111.5925 111.5441 107.552 106.1631 107.7142 111.1624 111.7281 111.6812 106.9671 107.6123 107.447 111.9907 111.5929 111.5434 107.5547 106.1612 107.7122 118.528 110.8735 130.5238 118.5297 110.873 130.5221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 9 9 9 8 8 8 32 32 33 33 10 10 10 11 11 11 14 14 14 8 8 8 11 11 11 14 14 14 8 8 8 10 10 10 14 14 14 8 8 10 10 11 11 12 12 12 13 13 13 15 15 15 9 9 9 13 13 13 15 15 15 9 9 9 12 12 12 15 15 15 9 9 12 12 13 13 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 14 14 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 6 16 17 7 18 19 4 6 5 7 1 16 17 1 16 17 1 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 4 2 4 2 4 1 18 19 1 18 19 1 18 19 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 5 3 5 3 5 106.8549 -16.2478 -132.3313 106.8919 -16.2007 -132.2921 0.2136 -176.9722 0.2023 -176.9741 -166.6205 -44.2766 74.4894 70.175 -167.481 -48.715 -49.1989 73.145 -168.089 -59.353 -178.7663 60.8504 64.3831 -55.0302 -175.4135 -178.3559 62.2308 -58.1524 -57.8405 62.7963 -176.6688 179.1656 -60.1976 60.3373 62.4914 -176.8718 -56.3369 -47.5761 135.6771 71.8645 -104.8823 -169.1317 14.1215 -166.5275 -44.1923 74.5809 70.266 -167.3987 -48.6256 -49.1016 73.2337 -167.9932 -59.3312 -178.7462 60.8717 64.4074 -55.0076 -175.3896 -178.3261 62.2589 -58.1232 -57.7919 62.8496 -176.6182 179.209 -60.1495 60.3827 62.5256 -176.8329 -56.3007 -47.6185 135.6454 71.8251 -104.911 -169.1674 14.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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 33 33 33 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= 8515 NPrTT= 41984 LenC2= 7885 LenP2D= 25426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.41D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00267 0.00273 0.00285 0.00331 0.00342 0.00349 0.00542 0.00770 0.01825 0.01880 0.02219 0.03713 0.04215 0.04450 0.04567 0.04716 0.05157 0.05227 0.05269 0.05419 0.05466 0.05474 0.05567 0.05571 0.05572 0.05649 0.05650 0.05675 0.05678 0.06919 0.07257 0.10906 0.11749 0.13705 0.13982 0.14268 0.14910 0.15261 0.15692 0.15852 0.15949 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16024 0.16028 0.16057 0.16269 0.16467 0.20105 0.22994 0.23854 0.24911 0.24976 0.25379 0.26040 0.26589 0.27287 0.28795 0.28831 0.28862 0.29279 0.29291 0.30273 0.32176 0.32420 0.32696 0.32975 0.33047 0.33688 0.33702 0.33807 0.33820 0.33891 0.33946 0.33984 0.34048 0.34066 0.34112 0.34261 0.34268 0.36937 0.47334 0.48013 0.49006 0.49049 0.88793 1.02183 RFO step: Lambda=-2.49278761D-07. 1 2 3 0.00234769 0.00000294 0.00000000 0.00000110 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D74 D75 D76 3.59359 3.59352 2.66622 1.88151 2.66634 1.88153 2.35960 2.35961 2.93254 2.95570 2.92085 2.90004 2.93278 2.95573 2.92081 2.90005 2.07979 2.08649 2.07983 2.08652 2.08882 2.08761 2.08592 2.08560 2.08871 2.08386 2.08880 2.08763 2.08593 2.08555 2.08869 2.08385 1.77457 1.89370 1.89366 1.88528 1.94407 1.94056 1.92249 1.86614 1.90371 1.88533 1.94397 1.94094 1.92246 1.86578 1.90376 1.98998 1.86358 1.84706 1.95556 1.90126 1.90180 1.99074 1.86393 1.84615 1.95562 1.90090 1.90184 1.90992 1.93133 1.94207 1.88480 1.89798 1.89654 1.93376 1.91524 1.93497 1.89705 1.88260 1.89930 1.90993 1.93132 1.94213 1.88473 1.89804 1.89647 1.93354 1.91521 1.93504 1.89705 1.88278 1.89931 2.10943 1.95375 2.21839 2.10940 1.95385 2.21846 1.88491 -0.28451 -2.30899 1.88196 -0.28830 -2.31256 0.00188 -3.08273 0.00376 -3.08348 -3.11330 -0.99408 1.11144 1.05641 -3.10756 -1.00205 -1.07086 1.04835 -3.12932 -1.05945 -3.13434 1.03846 1.06740 -1.00749 -3.11788 3.13373 1.05884 -1.05155 -1.02742 1.06753 -3.11714 -3.11902 -1.02407 1.07445 1.12107 -3.06718 -0.96866 -0.77435 2.42858 1.27973 -1.80053 -2.92492 0.27800 -3.11625 -0.99596 1.10941 1.05352 -3.10937 -1.00400 -1.07401 1.04628 -3.13154 -1.06162 -3.13643 1.03641 1.06512 -1.00970 -3.12004 3.13129 1.05647 -1.05387 -1.02728 1.06751 -3.11713 -3.11884 -1.02406 1.07449 1.12166 -3.06674 -0.96820 -0.77407 2.42603 1.28006 -1.80303 -2.92481 0.27529 -0.00003 -0.00004 -0.00002 0.00000 -0.00003 0.00000 -0.00010 -0.00011 0.00004 -0.00003 -0.00003 0.00005 -0.00002 -0.00002 -0.00002 0.00004 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00004 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00003 -0.00002 0.00004 -0.00001 0.00005 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00006 0.00003 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00009 0.00008 0.00001 -0.00008 0.00004 0.00004 0.00004 0.00000 0.00002 -0.00004 0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00005 -0.00003 0.00003 -0.00003 0.00003 -0.00021 -0.00019 0.00001 -0.00001 0.00000 -0.00002 -0.00012 -0.00012 0.00017 -0.00016 -0.00012 0.00003 0.00016 -0.00019 -0.00011 0.00004 0.00004 -0.00004 0.00002 -0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00004 0.00004 -0.00014 -0.00003 -0.00012 0.00006 0.00032 -0.00007 -0.00017 0.00003 -0.00029 0.00007 0.00042 -0.00005 -0.00009 0.00036 -0.00016 -0.00002 -0.00019 0.00009 -0.00025 0.00029 0.00005 -0.00012 -0.00007 0.00012 -0.00006 0.00008 0.00011 -0.00004 0.00003 -0.00013 0.00001 0.00004 -0.00005 -0.00001 0.00003 -0.00002 -0.00004 0.00008 0.00010 -0.00004 0.00003 -0.00013 0.00002 0.00005 -0.00004 0.00000 0.00000 -0.00002 -0.00018 0.00011 0.00013 -0.00022 0.00003 0.00011 0.00167 0.00149 0.00128 -0.00178 -0.00168 -0.00198 0.00055 -0.00049 -0.00072 0.00062 -0.00014 0.00026 0.00024 -0.00010 0.00030 0.00028 0.00008 0.00048 0.00046 -0.00038 -0.00035 -0.00031 -0.00047 -0.00043 -0.00040 -0.00033 -0.00030 -0.00026 -0.00028 -0.00027 -0.00030 -0.00012 -0.00011 -0.00013 -0.00050 -0.00048 -0.00051 -0.00065 -0.00176 -0.00070 -0.00181 -0.00049 -0.00160 0.00058 0.00069 0.00072 0.00058 0.00069 0.00072 0.00082 0.00094 0.00096 -0.00037 -0.00034 -0.00029 -0.00039 -0.00036 -0.00031 -0.00017 -0.00014 -0.00009 -0.00038 -0.00034 -0.00036 -0.00024 -0.00020 -0.00022 -0.00076 -0.00072 -0.00075 -0.00113 0.00033 -0.00124 0.00022 -0.00094 0.00052 0.00008 0.00004 -0.00006 0.00001 -0.00005 0.00001 0.00001 0.00001 -0.00010 0.00007 0.00004 0.00006 -0.00013 0.00010 0.00004 0.00005 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00009 0.00014 0.00013 0.00010 0.00003 0.00026 -0.00015 -0.00026 0.00002 0.00009 0.00003 0.00027 -0.00015 -0.00028 0.00003 0.00019 -0.00022 0.00005 0.00006 0.00007 -0.00018 0.00022 -0.00022 0.00004 0.00005 0.00007 -0.00017 0.00007 -0.00007 -0.00006 0.00002 -0.00006 0.00010 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00007 -0.00007 -0.00007 0.00002 -0.00005 0.00011 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00004 -0.00004 -0.00001 0.00002 -0.00004 0.00037 0.00032 0.00060 -0.00052 -0.00057 -0.00028 0.00002 0.00025 -0.00014 0.00039 0.00065 0.00055 0.00042 0.00076 0.00066 0.00053 0.00053 0.00044 0.00030 0.00020 0.00018 0.00014 0.00021 0.00019 0.00014 -0.00001 -0.00003 -0.00007 0.00023 0.00025 0.00026 0.00019 0.00021 0.00022 0.00059 0.00061 0.00062 0.00078 0.00104 0.00088 0.00114 0.00056 0.00081 0.00066 0.00057 0.00043 0.00077 0.00068 0.00054 0.00052 0.00043 0.00029 0.00022 0.00019 0.00015 0.00022 0.00020 0.00016 0.00001 -0.00001 -0.00005 0.00027 0.00027 0.00029 0.00023 0.00023 0.00025 0.00064 0.00064 0.00066 0.00091 0.00147 0.00099 0.00155 0.00067 0.00123 -0.00013 -0.00014 -0.00005 -0.00001 -0.00006 -0.00001 -0.00011 -0.00011 0.00008 -0.00009 -0.00008 0.00009 0.00003 -0.00009 -0.00006 0.00009 0.00004 -0.00003 0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00008 0.00017 0.00017 -0.00005 0.00001 0.00014 -0.00010 0.00005 -0.00005 -0.00008 0.00007 -0.00003 -0.00007 0.00014 -0.00002 0.00010 0.00014 -0.00011 0.00004 -0.00012 -0.00008 -0.00003 0.00007 0.00009 -0.00007 0.00000 -0.00005 0.00000 0.00002 0.00005 -0.00002 -0.00002 -0.00003 0.00001 0.00005 -0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00005 -0.00003 0.00000 -0.00002 -0.00002 -0.00019 0.00014 0.00009 -0.00023 0.00006 0.00007 0.00204 0.00181 0.00189 -0.00230 -0.00225 -0.00226 0.00057 -0.00024 -0.00086 0.00101 0.00051 0.00081 0.00066 0.00065 0.00096 0.00081 0.00062 0.00092 0.00077 -0.00018 -0.00016 -0.00017 -0.00026 -0.00025 -0.00025 -0.00034 -0.00033 -0.00034 -0.00005 -0.00002 -0.00003 0.00007 0.00010 0.00009 0.00009 0.00012 0.00011 0.00014 -0.00072 0.00019 -0.00067 0.00007 -0.00078 0.00124 0.00126 0.00115 0.00134 0.00137 0.00125 0.00135 0.00137 0.00126 -0.00015 -0.00015 -0.00014 -0.00017 -0.00016 -0.00016 -0.00016 -0.00015 -0.00014 -0.00011 -0.00007 -0.00008 -0.00001 0.00004 0.00003 -0.00012 -0.00007 -0.00008 -0.00022 0.00180 -0.00025 0.00177 -0.00027 0.00175 3.59346 3.59338 2.66617 1.88151 2.66628 1.88153 2.35949 2.35949 2.93262 2.95561 2.92077 2.90013 2.93281 2.95564 2.92074 2.90014 2.07983 2.08646 2.07985 2.08650 2.08879 2.08759 2.08592 2.08558 2.08868 2.08387 2.08877 2.08761 2.08592 2.08553 2.08866 2.08385 1.77465 1.89388 1.89383 1.88524 1.94407 1.94070 1.92239 1.86619 1.90366 1.88525 1.94404 1.94091 1.92238 1.86592 1.90374 1.99008 1.86372 1.84696 1.95561 1.90114 1.90172 1.99071 1.86400 1.84623 1.95555 1.90090 1.90179 1.90992 1.93135 1.94211 1.88478 1.89796 1.89652 1.93377 1.91530 1.93493 1.89704 1.88260 1.89929 1.90996 1.93133 1.94216 1.88471 1.89802 1.89645 1.93356 1.91527 1.93501 1.89705 1.88276 1.89929 2.10924 1.95390 2.21848 2.10918 1.95390 2.21853 1.88695 -0.28270 -2.30710 1.87965 -0.29055 -2.31482 0.00245 -3.08297 0.00290 -3.08247 -3.11279 -0.99327 1.11209 1.05706 -3.10661 -1.00124 -1.07025 1.04927 -3.12855 -1.05962 -3.13450 1.03829 1.06714 -1.00773 -3.11814 3.13339 1.05851 -1.05189 -1.02747 1.06751 -3.11718 -3.11894 -1.02397 1.07453 1.12116 -3.06705 -0.96855 -0.77421 2.42786 1.27992 -1.80120 -2.92485 0.27722 -3.11501 -0.99470 1.11056 1.05487 -3.10800 -1.00275 -1.07267 1.04765 -3.13029 -1.06177 -3.13658 1.03627 1.06495 -1.00986 -3.12019 3.13113 1.05632 -1.05402 -1.02739 1.06744 -3.11721 -3.11885 -1.02402 1.07452 1.12154 -3.06682 -0.96828 -0.77429 2.42783 1.27981 -1.80126 -2.92508 0.27704 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000025 0.006677 0.002347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.616089e-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 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 9 14 32 15 33 14 15 8 10 11 14 9 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.9016 1.9016 1.4109 0.9957 1.411 0.9957 1.2486 1.2486 1.5518 1.5641 1.5456 1.5346 1.552 1.5641 1.5456 1.5346 1.1006 1.1041 1.1006 1.1041 1.1054 1.1047 1.1038 1.1037 1.1053 1.1027 1.1053 1.1047 1.1038 1.1036 1.1053 1.1027 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 8 14 15 8 8 8 10 10 11 9 9 9 12 12 13 1 1 1 6 6 16 1 1 1 7 7 18 6 6 6 20 20 21 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 32 33 10 11 14 11 14 14 12 13 15 13 15 15 6 16 17 16 17 17 7 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 6 6 5 7 7 101.6755 108.5013 108.4987 108.0189 111.387 111.1859 110.1505 106.9219 109.0744 108.0213 111.3814 111.2075 110.1487 106.9015 109.0774 114.0172 106.7752 105.829 112.0455 108.9341 108.9652 114.0608 106.7951 105.7765 112.0489 108.9136 108.9676 109.4301 110.6571 111.2722 107.991 108.7462 108.6639 110.7962 109.7354 110.8655 108.6929 107.865 108.8221 109.4312 110.6568 111.2761 107.9872 108.7494 108.6597 110.7839 109.7336 110.8694 108.6929 107.8752 108.8223 120.8613 111.9417 127.1041 120.86 111.9472 127.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 D73 D74 D75 9 9 9 8 8 8 32 32 33 33 10 10 10 11 11 11 14 14 14 8 8 8 11 11 11 14 14 14 8 8 8 10 10 10 14 14 14 8 8 10 10 11 11 12 12 12 13 13 13 15 15 15 9 9 9 13 13 13 15 15 15 9 9 9 12 12 12 15 15 15 9 9 12 12 13 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 14 14 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 6 16 17 7 18 19 4 6 5 7 1 16 17 1 16 17 1 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 4 2 4 2 4 1 18 19 1 18 19 1 18 19 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 5 3 5 3 107.9974 -16.301 -132.2954 107.8282 -16.5186 -132.5 0.1078 -176.6276 0.2154 -176.6706 -178.3787 -56.9567 63.6805 60.5277 -178.0502 -57.413 -61.356 60.0661 -179.2967 -60.7018 -179.5842 59.4991 61.1577 -57.7248 -178.6414 179.5494 60.667 -60.2496 -58.8667 61.1647 -178.5991 -178.7064 -58.6751 61.5612 64.2324 -175.7363 -55.5 -44.3668 139.1473 73.3232 -103.1627 -167.5858 15.9283 -178.548 -57.0644 63.5642 60.3625 -178.1538 -57.5252 -61.5364 59.9473 -179.4241 -60.8262 -179.7044 59.3819 61.0269 -57.8513 -178.765 179.4094 60.5312 -60.3825 -58.8587 61.1637 -178.5985 -178.6966 -58.6743 61.5636 64.2662 -175.7115 -55.4736 -44.3507 139.0015 73.3419 -103.3059 -167.5792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 0 0 0 0 216.1695999999999 AuxInfo=1/0/N:10,11,12,13,8,9,14,15,6,7,2,4,3,5,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:7.3,8.3,12.1,14.1/rA:33SOOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s6;s6;s7;s7;s2s4s6;s3s5s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.192237 0.000000 3.190345 4.308480 0.000000 3.679841 2.229435 5.977351 0.000000 3.677750 5.977671 2.229449 7.217252 0.000000 2.732407 2.408591 4.388169 2.494386 5.715240 0.000000 2.732107 4.388752 2.408601 5.715543 2.494409 5.013268 0.000000 1.815778 2.775992 2.962829 3.583207 4.200106 1.532092 3.786937 0.000000 1.815817 2.963819 2.776125 4.200245 3.582930 3.786798 1.532117 2.870549 0.000000 4.110581 2.966016 4.917985 3.369528 6.563025 1.536333 6.048633 2.516774 4.904056 0.000000 3.246557 3.710418 5.481677 2.857186 6.379693 1.531506 5.895676 2.532278 4.730786 2.521934 0.000000 4.110194 4.917651 2.965738 6.562637 3.369859 6.047919 1.536318 4.903300 2.516854 6.881492 7.125232 0.000000 3.247311 5.482919 3.710536 6.380922 2.857196 5.896546 1.531548 4.732010 2.532333 7.126571 6.474345 2.521942 0.000000 2.960755 1.386177 4.882269 1.205373 6.281057 1.536803 4.948778 2.506738 3.478930 2.469774 2.480957 5.798606 5.809875 0.000000 2.958962 4.882552 1.386162 6.281005 1.205383 4.948425 1.536837 3.478603 2.506596 5.799033 5.808651 2.469908 2.481040 5.329795 0.000000 2.437045 2.620992 2.284777 4.069802 4.032640 2.199959 3.558572 1.111159 2.778043 2.670353 3.498351 4.391619 4.783751 2.886334 3.169083 0.000000 2.400191 3.860205 3.133072 4.482782 4.039759 2.188918 4.284075 1.106738 3.675119 2.899016 2.713131 5.482391 5.101306 3.473304 3.613651 1.777420 0.000000 2.437118 2.284867 2.622086 4.031850 4.070360 3.558391 2.199975 2.777984 1.111133 4.392660 4.782715 2.669901 3.498260 3.168676 2.886924 2.332117 3.705042 0.000000 2.400331 3.134597 3.860515 4.039765 4.482240 4.283657 2.189034 3.674927 1.106728 5.483034 5.099428 2.900004 2.712671 3.613949 3.473115 3.704970 4.552799 1.777401 0.000000 4.511645 3.939051 4.995652 4.351054 6.525997 2.185810 6.430532 2.769863 5.468160 1.096170 2.817149 7.322328 7.488157 3.446179 5.923170 2.938067 2.721583 5.023318 6.177710 0.000000 4.912021 3.417770 5.985943 3.301326 7.616307 2.193738 6.973202 3.485219 5.720975 1.097287 2.752173 7.789474 8.001696 2.742264 6.834153 3.719194 3.876836 5.207277 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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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74100 1.22740 0.97724 1.00767 1.06487 0.86596 1.80444 1.79637 1.79685 0.20978 0.21099 0.21153 0.77854 0.67792 0.67613 0.74978 0.45644 0.54451 1.13229 0.85945 0.94497 0.88988 1.23274 1.07430 1.16386 0.45907 0.29243 0.39400 1.13229 0.85945 0.94496 0.88988 1.23385 1.07262 1.16444 0.46049 0.29062 0.39434 1.13245 0.85922 0.97496 0.82608 1.07396 1.19100 1.14901 0.30711 0.30884 0.35747 1.13245 0.85922 0.97495 0.82609 1.07247 1.19272 1.14879 0.30757 0.31018 0.35567 1.17435 0.81391 0.73201 0.45926 0.87572 0.82900 0.88688 -0.05932 0.04289 -0.00796 1.17435 0.81391 0.73201 0.45924 0.87550 0.82892 0.88716 -0.05903 0.04266 -0.00814 1.17428 0.81409 0.71394 0.81865 0.86207 0.89033 0.91774 0.10192 0.22506 0.23479 1.17428 0.81409 0.71395 0.81866 0.86120 0.89106 0.91789 0.10144 0.22611 0.23423 1.17422 0.81425 0.72507 0.70775 0.91856 0.91264 0.89156 0.21662 0.20962 0.17033 1.17421 0.81428 0.72279 0.70386 0.92402 0.92441 0.87815 0.21795 0.20640 0.15105 1.17422 0.81425 0.72507 0.70776 0.91801 0.91313 0.89162 0.21585 0.21023 0.17059 1.17421 0.81428 0.72279 0.70388 0.92459 0.92402 0.87794 0.21896 0.20605 0.15046 1.17466 0.81377 0.80819 0.24429 0.75630 0.92802 0.75478 0.13895 0.12789 0.10466 1.17466 0.81377 0.80818 0.24432 0.75557 0.92816 0.75535 0.14001 0.12780 0.10374 0.50026 0.19236 0.50902 0.22977 0.50028 0.19237 0.50902 0.22976 0.51297 0.26344 0.51251 0.25661 0.51177 0.24804 0.50923 0.24307 0.51427 0.27488 0.51090 0.25369 0.51297 0.26344 0.51251 0.25662 0.51177 0.24801 0.50924 0.24312 0.51427 0.27486 0.51089 0.25366 0.47250 0.15406 0.47249 0.15407 0.0149 -0.0119 3.4373 3.4374 -108.2030 -89.8906 -97.8662 11.9019 0.0844 -0.0275 -9.5497 8.7627 0.7870 11.9019 0.0844 -0.0275 0.8304 -0.1506 -59.4159 0.3758 -0.3107 4.6631 -0.2565 0.3908 1.8728 -19.5319 -3723.3445 -849.2296 -686.9762 -3.8262 7.9974 -181.2855 0.3004 5.9974 1.0701 -791.5637 -692.0825 -235.3592 -1.0771 2.6270 -83.0018 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 0 0 0 0 0 0 216.1695999999999 AuxInfo=1/0/N:10,11,12,13,8,9,14,15,6,7,2,4,3,5,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:7.3,8.3,12.1,14.1/rA:33SOOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s6;s6;s7;s7;s2s4s6;s3s5s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.581103 0.000000 3.585772 4.322701 0.000000 4.084211 2.314553 6.221438 0.000000 4.086117 6.219094 2.314596 7.736894 0.000000 2.902871 2.442108 4.706211 2.495235 6.112041 0.000000 2.903646 4.705590 2.442242 6.115854 2.495290 5.229103 0.000000 1.901647 2.824413 3.348238 3.657929 4.572206 1.551834 3.951458 0.000000 1.901608 3.346704 2.824959 4.576171 3.657712 3.952685 1.551961 2.948895 0.000000 4.276528 3.027150 5.162240 3.381478 6.806931 1.564088 6.269384 2.521146 5.132803 0.000000 3.313249 3.764293 5.900580 2.851102 6.913430 1.545647 6.084558 2.558628 4.818292 2.549709 0.000000 4.277088 5.164492 3.027109 6.813251 3.382259 6.271430 1.564105 5.133429 2.521300 7.195219 7.289927 0.000000 3.312291 5.898752 3.764402 6.916368 2.850872 6.082905 1.545623 4.814971 2.558628 7.286588 6.621352 2.549675 0.000000 3.313409 1.410905 5.066053 1.248645 6.677678 1.534637 5.258401 2.546493 3.784590 2.489736 2.508876 6.016069 6.201229 0.000000 3.316964 5.065094 1.410966 6.679966 1.248650 5.257604 1.534643 3.783578 2.546931 6.012731 6.201865 2.489427 2.508909 5.630841 0.000000 2.456751 2.538934 2.514967 4.048979 4.190893 2.213948 3.603943 1.100577 2.755524 2.755831 3.527071 4.565405 4.753156 2.824789 3.281299 0.000000 2.445563 3.868093 3.623658 4.547247 4.499162 2.176973 4.454911 1.104122 3.735607 2.767020 2.768105 5.757853 5.158166 3.493087 3.984655 1.794492 0.000000 2.457014 2.514738 2.538503 4.195372 4.048151 3.605908 2.214119 2.756645 1.100599 4.565084 4.756751 2.756930 3.527150 3.283506 2.824452 2.245480 3.675469 0.000000 2.444782 3.622577 3.868060 4.505425 4.547193 4.457817 2.176830 3.736518 1.104138 5.758925 5.163814 2.765867 2.768678 3.987161 3.493267 3.675089 4.596093 1.794550 0.000000 4.559052 4.009184 5.323385 4.343433 6.748313 2.195092 6.596092 2.752399 5.623908 1.105358 2.793800 7.645481 7.524308 3.458345 6.130710 3.081801 2.537302 5.165701 6.358001 0.000000 5.102817 3.455700 6.207513 3.265641 7.887772 2.210401 7.211198 3.495804 5.969490 1.104718 2.784537 8.085880 8.208731 2.738521 7.059849 3.785107 3.774975 5.382495 6.468073 1.787887 0.000000 4.563203 2.731898 4.690218 3.765306 6.589246 2.217549 6.071201 2.769642 5.029930 1.103823 3.518937 6.810251 7.263038 2.743886 5.735734 2.546067 3.140262 4.276507 5.717370 1.795683 1.794238 0.000000 2.852014 4.022163 5.980412 2.953353 6.745057 2.195081 5.720702 2.806741 4.453147 3.518777 1.103651 6.969176 6.049045 2.795673 6.045843 3.831586 3.108871 4.616002 4.636897 3.800310 3.810680 4.378846 0.000000 3.696286 4.601112 6.075678 3.934534 6.892936 2.182768 6.453861 2.809693 5.366414 2.773132 1.105296 7.767420 6.915072 3.471856 6.352078 3.812209 2.563627 5.361982 5.848801 2.559871 3.099721 3.796792 1.794894 0.000000 4.298435 4.095001 6.831884 2.661192 7.974326 2.195268 7.025426 3.521113 5.669257 2.813074 1.102733 8.142435 7.593055 2.724997 7.211171 4.379976 3.789389 5.520050 5.900619 3.176827 2.595183 3.820537 1.783472 1.795599 0.000000 4.559148 5.328191 4.009935 6.757789 4.343520 6.600367 2.195112 5.625874 2.753607 7.648115 7.529810 1.105345 2.792694 6.136672 3.458104 5.167626 6.357935 3.084964 2.537130 8.198576 8.452828 7.320018 7.099727 8.118713 8.309481 0.000000 5.103559 6.209079 3.453927 7.893571 3.265822 7.211959 2.210419 5.968815 3.495969 8.084150 8.210898 1.104727 2.785506 7.062365 2.736990 5.381325 6.465337 3.785522 3.774593 8.448026 9.021228 7.673743 7.885874 8.604307 9.110006 1.787841 0.000000 4.563983 4.692651 2.732851 6.594643 3.767590 6.073743 2.217615 5.031776 2.768875 6.810927 7.266573 1.103826 3.518960 5.739032 2.744668 4.278306 5.718272 2.546198 3.137309 7.318284 7.676005 6.280420 7.094688 7.775728 8.060000 1.795711 1.794201 0.000000 2.850563 5.976622 4.022205 6.745752 2.952541 5.717130 2.194885 4.448044 2.806429 6.964172 6.047173 3.518634 1.103626 6.043076 2.795805 4.610762 4.629381 3.830924 3.109779 7.092910 7.881662 7.089768 5.428818 6.226995 7.055105 3.799374 3.811359 4.378726 0.000000 3.693915 6.074359 4.601213 6.897094 3.934387 6.453075 2.182717 5.363554 2.809608 7.765197 6.916085 2.773048 1.105287 6.352243 3.471843 5.358997 5.843684 3.812637 2.564111 8.114556 8.603540 7.772937 6.229674 7.336424 7.805329 2.558579 3.101231 3.796237 1.794867 0.000000 4.298067 6.830538 4.095028 7.977262 2.661351 7.023469 2.195290 5.665827 3.521174 8.138594 7.592420 2.813104 1.102724 7.210620 2.724890 5.516472 5.894535 4.380137 3.789735 8.303021 9.107278 8.056294 7.056379 7.803422 8.595350 3.175221 2.596264 3.821141 1.783562 1.795587 0.000000 4.275030 0.995655 5.009437 2.370799 6.907854 3.300384 5.155515 3.775414 3.789574 3.858416 4.468465 5.387381 6.329476 1.968126 5.704101 3.488863 4.839526 2.970810 3.814432 4.897369 4.093983 3.541229 4.633031 5.398520 4.643394 5.380182 6.459374 4.877118 6.513371 6.355409 7.271355 0.000000 4.279952 5.009062 0.995665 6.908970 2.370800 5.155076 3.300496 3.790546 3.775848 5.383863 6.329996 3.858534 4.468490 5.704185 1.968158 2.970529 3.815223 3.488263 4.839519 5.373784 6.456196 4.873950 6.515955 6.355391 7.271229 4.898066 4.092201 3.542753 4.632940 5.398555 4.643371 5.753634 0.000000 0.9223017 0.2866609 0.2788842 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 41984 LenC2= 7784 LenP2D= 24990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.69D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1089.41985992635 -1089.42221509033 -0.002355163978 -1089.73896746483 -0.316752374505 -1089.58965931534 0.149308149495 -1089.85458162417 -0.264922308829 -1089.87779928286 -0.023217658694 -1089.87823178820 -0.000432505344 -1089.87825507118 -0.000023282976 -1089.87825711948 -0.000002048303 -1089.87847483793 -0.000217718450 -1089.87847501686 -0.000000178927 -1089.87847497097 0.000000045887 -1089.87847504805 -0.000000077076 -1089.87847505507 -0.000000007017 -1089.87847505525 -0.000000000181 -1089.87847505526 -0.000000000011 -1089.87847505526 0.000000000000 -1089.87847506 17 1.086439485935e+03 -5.068473093010e+03 1.640151571556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.85338567e-03 -4.67413881e-03 1.35234334e+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 26 27 28 29 30 31 32 33 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000210224 0.000122519 -0.037941566 0.015828014 -0.002153789 0.025744216 -0.015588537 0.001938801 0.025920254 -0.047268743 0.033926873 -0.040455733 0.046866023 -0.033612076 -0.041163618 -0.010228168 0.001168118 -0.001228101 0.010199373 -0.001106755 -0.001341999 -0.005151911 -0.014272925 0.021069163 0.005304919 0.014138175 0.021106144 -0.004182366 -0.003385914 0.008429991 -0.004636342 0.001652811 -0.008145356 0.004272615 0.003313770 0.008420125 0.004577654 -0.001627761 -0.008166984 0.030907660 -0.027989860 0.024470186 -0.030608670 0.027810732 0.024971678 -0.001782903 0.003408455 -0.007491261 -0.002688323 0.001373807 -0.001181672 0.001741785 -0.003380662 -0.007538228 0.002702100 -0.001367024 -0.001226708 0.001848633 -0.006171986 -0.002348639 -0.005165895 0.001456987 -0.001353927 0.002562657 0.001834965 0.003026324 0.003126435 0.002260646 -0.001073459 0.001538607 -0.007235918 0.001531146 -0.003291573 0.001244019 0.001682816 -0.001876681 0.006193299 -0.002288237 0.005150459 -0.001445207 -0.001408000 -0.002538314 -0.001857301 0.003031841 -0.003140374 -0.002254506 -0.001066562 -0.001534590 0.007234851 0.001601038 0.003304718 -0.001256126 0.001641433 -0.003074669 -0.000052159 -0.003598144 0.003036631 0.000091141 -0.003628159 0.047268743 0.014394201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.90139314047 -1089.90141279845 -0.000019657974 -1089.90141265698 0.000000141466 -1089.90141294753 -0.000000290549 -1089.90141297031 -0.000000022778 -1089.90141298594 -0.000000015635 -1089.90141298610 -0.000000000158 -1089.90141298610 -0.000000000002 -1089.90141298616 -0.000000000052 -1089.90141299 9 1.085482709012e+03 -4.982520225122e+03 1.597732891791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.074150 -18.814544 -18.814500 -18.770319 -18.770264 -10.038695 -10.038659 -9.942417 -9.942398 -9.927000 -9.926970 -9.901903 -9.901890 -9.885454 -9.885425 -7.674815 -5.698207 -5.693238 -5.683980 -1.019476 -1.019396 -0.939004 -0.938916 -0.770024 -0.760004 -0.693765 -0.630184 -0.626932 -0.625271 -0.605734 -0.602773 -0.554790 -0.511588 -0.507466 -0.444979 -0.437906 -0.423739 -0.422750 -0.420403 -0.413570 -0.395691 -0.390701 -0.380128 -0.379898 -0.363959 -0.361347 -0.349973 -0.344880 -0.344627 -0.343632 -0.325831 -0.321978 -0.320121 -0.314237 -0.307728 -0.306611 -0.297199 -0.279127 -0.278930 -0.257458 -0.234421 -0.234377 -0.191388 -0.057554 -0.054887 0.009336 0.011065 0.027998 0.030705 0.086950 0.099767 0.109043 0.111921 0.114743 0.117061 0.120248 0.121586 0.135581 0.136159 0.147818 0.158844 0.159140 0.162573 0.164951 0.173923 0.175142 0.182723 0.189429 0.196244 0.201647 0.210358 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15.957093 15.957122 15.959083 15.959087 15.956673 15.956907 15.956423 15.956434 15.956262 15.956260 18.393291 17.453355 17.461155 17.473005 2.505915 2.507610 2.858960 2.860256 1.456902 1.416137 1.771347 1.386585 1.352014 1.383081 1.701050 1.720385 1.943274 1.684263 1.672778 1.195232 1.381857 1.253829 1.980181 2.240844 1.394113 1.462783 1.159328 1.348296 1.342338 1.667909 1.659336 1.382595 1.296591 1.333779 1.303335 1.332934 1.543129 1.589601 1.226048 1.410065 1.321885 1.508027 2.363446 2.395822 1.795809 2.420028 2.420068 1.877328 2.282587 2.319190 2.144056 1.850561 1.523795 1.532157 1.196468 1.276923 1.288567 1.187535 1.540790 1.228095 1.916727 1.663797 1.466519 1.479006 1.201234 1.265804 1.256501 1.175924 1.154934 1.180790 1.190765 1.091669 1.325849 1.158893 1.371760 1.311350 1.856947 1.368847 1.625653 1.734576 1.588533 1.788112 1.464833 1.230736 1.915537 1.827740 1.347716 1.439708 1.238927 1.371290 1.932108 1.946421 2.307912 2.414894 1.398793 1.313813 2.198847 2.504144 1.554012 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1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74105 1.22734 0.97801 1.00792 1.06878 0.88243 1.80122 1.79845 1.79521 0.21063 0.21105 0.21212 0.73224 0.69816 0.64911 0.72689 0.56126 0.55688 1.13237 0.85937 0.95119 0.90011 1.21465 1.10505 1.12369 0.45563 0.33069 0.36756 1.13237 0.85937 0.95120 0.90013 1.21578 1.10337 1.12418 0.45716 0.32883 0.36796 1.13254 0.85914 0.97838 0.84949 1.05334 1.15896 1.16287 0.30832 0.31964 0.39455 1.13254 0.85914 0.97839 0.84948 1.05214 1.16071 1.16231 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0.27050 0.50900 0.26103 0.50941 0.25495 0.50723 0.24669 0.51027 0.28714 0.50874 0.25670 0.47276 0.15084 0.47276 0.15084 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 28 29 30 31 32 33 S O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.141260 -0.440298 -0.440344 -0.217233 -0.217114 0.228251 0.228427 -0.715876 -0.716039 -0.699984 -0.692677 -0.699896 -0.692640 0.168704 0.168422 0.300221 0.252686 0.300277 0.252691 0.220295 0.229999 0.235674 0.245977 0.202618 0.234622 0.220324 0.229974 0.235640 0.246075 0.202590 0.234566 0.376403 0.376406 0.00000 8.59088747e-03 -5.28619189e-03 1.26160746e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0218 -0.0134 3.2067 3.2068 -110.0225 -91.9592 -95.6554 14.2027 0.1210 -0.0520 -10.8101 7.2532 3.5570 14.2027 0.1210 -0.0520 1.0786 -0.1714 -61.1847 0.3561 -0.3427 -5.2699 -0.1191 0.2422 -4.7345 -17.1913 -4219.3045 -852.0029 -768.8467 50.1359 9.4464 -168.0347 0.2805 5.6456 1.7788 -865.5457 -748.0468 -233.0935 -1.6293 3.0546 -107.3098 0 -1089.901413 6.394E-9 3.911E-5 -8.0370767,5.3925639,2.6445128,10.5593233,0.0899566,-0.0386311 C01 [X(C10H18O4S1)] 0.0085909 -0.0052862 1.2616075 @ 0.000005583 -0.000023221 0.000025820 -0.000046906 0.000075668 -0.000043688 0.000086556 -0.000031178 -0.000010005 0.000108261 -0.000026045 0.000040479 -0.000033710 0.000066316 0.000123314 -0.000019786 -0.000023981 -0.000035393 0.000080558 0.000031690 0.000021641 0.000049583 0.000020602 -0.000030595 -0.000032148 0.000002560 -0.000019339 0.000010903 0.000003507 -0.000027094 0.000016763 -0.000020823 0.000015310 -0.000032491 0.000023194 -0.000031977 -0.000010941 0.000024580 0.000017180 -0.000120085 -0.000014259 0.000010446 -0.000111509 -0.000113112 -0.000174506 0.000008204 -0.000021608 0.000036715 0.000004295 0.000025561 -0.000008643 0.000015329 0.000015686 0.000013948 0.000014617 -0.000008203 0.000005560 -0.000001368 0.000013159 0.000001228 0.000010699 -0.000000638 -0.000000691 -0.000002691 -0.000007740 0.000002197 0.000005178 -0.000007755 0.000005375 -0.000002965 0.000009660 -0.000000306 -0.000003612 -0.000000906 0.000009243 0.000003233 -0.000006896 0.000006511 -0.000011974 -0.000000037 -0.000001243 0.000001119 0.000005442 0.000002143 0.000006842 0.000000825 0.000005615 0.000003059 -0.000011591 0.000001748 0.000003778 -0.000001564 0.000004270 0.000009224 -0.000003860 0.000018936 -0.000013598 0.000004966 0.000015800 216.1695999999999 AuxInfo=1/0/N:10,11,12,13,8,9,14,15,6,7,2,4,3,5,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:7.3,8.3,12.1,14.1/rA:33SOOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s6;s6;s7;s7;s2s4s6;s3s5s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000287565 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H18O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1695999999999 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,14,15,6,7,2,4,3,5,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:7.3,8.3,12.1,14.1/rA:33SOOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s6;s6;s7;s7;s2s4s6;s3s5s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17156.inp" -scrdir="/scratch/" chk=000287565-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 000287565 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000297 0.000066 0.046731 0.020238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.928334e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1209.4032253577 194 444 194 63 63 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 33 33 33 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 0 0 0 0 0 0 216.1695999999999 AuxInfo=1/0/N:10,11,12,13,8,9,14,15,6,7,2,4,3,5,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:7.3,8.3,12.1,14.1/rA:33SOOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s6;s6;s7;s7;s2s4s6;s3s5s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.581102 0.000000 3.585773 4.322702 0.000000 4.084211 2.314553 6.221439 0.000000 4.086117 6.219094 2.314596 7.736895 0.000000 2.902870 2.442108 4.706212 2.495236 6.112041 0.000000 2.903646 4.705590 2.442242 6.115854 2.495289 5.229104 0.000000 1.901647 2.824413 3.348238 3.657929 4.572206 1.551834 3.951459 0.000000 1.901609 3.346704 2.824959 4.576171 3.657711 3.952685 1.551961 2.948896 0.000000 4.276527 3.027149 5.162240 3.381478 6.806931 1.564087 6.269384 2.521145 5.132803 0.000000 3.313248 3.764292 5.900580 2.851102 6.913430 1.545647 6.084557 2.558628 4.818292 2.549708 0.000000 4.277089 5.164493 3.027110 6.813251 3.382259 6.271430 1.564105 5.133430 2.521300 7.195220 7.289927 0.000000 3.312291 5.898752 3.764402 6.916368 2.850871 6.082905 1.545623 4.814971 2.558628 7.286587 6.621351 2.549675 0.000000 3.313408 1.410905 5.066053 1.248646 6.677678 1.534637 5.258400 2.546492 3.784590 2.489736 2.508875 6.016069 6.201228 0.000000 3.316965 5.065094 1.410965 6.679966 1.248650 5.257604 1.534643 3.783578 2.546932 6.012731 6.201864 2.489427 2.508909 5.630841 0.000000 2.456751 2.538933 2.514968 4.048979 4.190894 2.213947 3.603943 1.100576 2.755524 2.755831 3.527071 4.565406 4.753155 2.824789 3.281299 0.000000 2.445562 3.868092 3.623658 4.547248 4.499162 2.176973 4.454910 1.104122 3.735607 2.767020 2.768105 5.757853 5.158166 3.493086 3.984655 1.794492 0.000000 2.457015 2.514738 2.538504 4.195372 4.048152 3.605908 2.214120 2.756646 1.100599 4.565084 4.756751 2.756931 3.527150 3.283505 2.824453 2.245481 3.675469 0.000000 2.444782 3.622577 3.868061 4.505425 4.547193 4.457817 2.176830 3.736518 1.104138 5.758924 5.163813 2.765867 2.768678 3.987160 3.493268 3.675089 4.596093 1.794550 0.000000 4.559051 4.009183 5.323386 4.343433 6.748313 2.195091 6.596092 2.752398 5.623908 1.105358 2.793799 7.645481 7.524307 3.458344 6.130709 3.081801 2.537301 5.165700 6.358001 0.000000 5.102817 3.455700 6.207513 3.265641 7.887772 2.210402 7.211199 3.495803 5.969490 1.104718 2.784538 8.085880 8.208730 2.738521 7.059849 3.785107 3.774974 5.382495 6.468073 1.787886 0.000000 4.563203 2.731898 4.690218 3.765306 6.589246 2.217549 6.071201 2.769642 5.029930 1.103823 3.518937 6.810251 7.263038 2.743886 5.735734 2.546067 3.140262 4.276507 5.717371 1.795683 1.794238 0.000000 2.852014 4.022164 5.980413 2.953354 6.745058 2.195082 5.720702 2.806742 4.453148 3.518777 1.103650 6.969177 6.049045 2.795673 6.045844 3.831587 3.108871 4.616003 4.636897 3.800310 3.810681 4.378846 0.000000 3.696286 4.601112 6.075679 3.934535 6.892937 2.182768 6.453861 2.809693 5.366415 2.773132 1.105297 7.767420 6.915072 3.471856 6.352078 3.812209 2.563628 5.361982 5.848802 2.559871 3.099722 3.796793 1.794894 0.000000 4.298434 4.095000 6.831884 2.661192 7.974326 2.195267 7.025425 3.521113 5.669257 2.813074 1.102733 8.142435 7.593055 2.724996 7.211171 4.379976 3.789389 5.520049 5.900619 3.176827 2.595183 3.820537 1.783472 1.795599 0.000000 4.559149 5.328191 4.009935 6.757790 4.343520 6.600367 2.195112 5.625874 2.753607 7.648115 7.529809 1.105345 2.792694 6.136672 3.458105 5.167626 6.357935 3.084964 2.537130 8.198575 8.452828 7.320018 7.099727 8.118713 8.309481 0.000000 5.103560 6.209079 3.453927 7.893571 3.265822 7.211958 2.210419 5.968815 3.495969 8.084149 8.210897 1.104727 2.785506 7.062364 2.736991 5.381325 6.465336 3.785522 3.774593 8.448025 9.021228 7.673742 7.885874 8.604307 9.110005 1.787841 0.000000 4.563983 4.692652 2.732851 6.594644 3.767590 6.073743 2.217615 5.031776 2.768875 6.810928 7.266572 1.103825 3.518959 5.739032 2.744668 4.278307 5.718272 2.546198 3.137309 7.318284 7.676005 6.280420 7.094689 7.775729 8.060000 1.795710 1.794200 0.000000 2.850564 5.976623 4.022205 6.745753 2.952541 5.717131 2.194884 4.448045 2.806429 6.964173 6.047173 3.518634 1.103625 6.043076 2.795805 4.610763 4.629382 3.830925 3.109780 7.092910 7.881662 7.089769 5.428818 6.226996 7.055105 3.799374 3.811359 4.378725 0.000000 3.693916 6.074359 4.601213 6.897094 3.934386 6.453075 2.182717 5.363554 2.809609 7.765197 6.916085 2.773048 1.105287 6.352242 3.471844 5.358997 5.843684 3.812638 2.564111 8.114556 8.603540 7.772937 6.229675 7.336424 7.805328 2.558579 3.101231 3.796237 1.794866 0.000000 4.298068 6.830538 4.095027 7.977262 2.661350 7.023469 2.195290 5.665827 3.521174 8.138595 7.592420 2.813104 1.102725 7.210620 2.724890 5.516473 5.894535 4.380137 3.789736 8.303021 9.107278 8.056294 7.056380 7.803423 8.595350 3.175221 2.596264 3.821141 1.783561 1.795587 0.000000 4.275030 0.995655 5.009438 2.370799 6.907854 3.300384 5.155516 3.775414 3.789575 3.858416 4.468464 5.387382 6.329476 1.968127 5.704102 3.488863 4.839526 2.970810 3.814433 4.897369 4.093983 3.541229 4.633032 5.398520 4.643394 5.380182 6.459374 4.877119 6.513372 6.355410 7.271355 0.000000 4.279951 5.009062 0.995665 6.908971 2.370800 5.155075 3.300496 3.790546 3.775848 5.383864 6.329995 3.858534 4.468489 5.704185 1.968156 2.970529 3.815223 3.488263 4.839519 5.373784 6.456196 4.873950 6.515955 6.355391 7.271229 4.898066 4.092200 3.542752 4.632940 5.398554 4.643370 5.753634 0.000000 C10H18O4S 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 0 0 0 0 0 0 216.1695999999999 AuxInfo=1/0/N:10,11,12,13,8,9,14,15,6,7,2,4,3,5,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:7.3,8.3,12.1,14.1/rA:33SOOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s6;s6;s7;s7;s2s4s6;s3s5s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9223017 0.2866609 0.2788842 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= 8515 NPrTT= 41984 LenC2= 7784 LenP2D= 24990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.69D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1089.44942206408 -1089.38558057376 0.063841490327 -1089.71512203179 -0.329541458033 -1089.43358055497 0.281541476819 -1089.86593524387 -0.432354688897 -1089.90051297434 -0.034577730477 -1089.90107989216 -0.000566917815 -1089.90116800084 -0.000088108681 -1089.90117556589 -0.000007565053 -1089.90143993998 -0.000264374084 -1089.90144011478 -0.000000174803 -1089.90144008045 0.000000034330 -1089.90144029476 -0.000000214312 -1089.90144030149 -0.000000006731 -1089.90144030186 -0.000000000366 -1089.90144030194 -0.000000000083 -1089.90144030194 0.000000000001 -1089.90144030 17 1.085482564833e+03 -4.982519871306e+03 1.597732640813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 402653184 MDV= 223620939 LenX= 223620939 LenY= 223582862 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615109. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.25D-15 1.00D-09 XBig12= 1.63D+02 4.15D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.25D-15 1.00D-09 XBig12= 7.74D+01 2.63D+00. 99 vectors produced by pass 2 Test12= 8.25D-15 1.00D-09 XBig12= 1.24D-01 3.97D-02. 99 vectors produced by pass 3 Test12= 8.25D-15 1.00D-09 XBig12= 5.68D-05 7.87D-04. 55 vectors produced by pass 4 Test12= 8.25D-15 1.00D-09 XBig12= 4.60D-09 5.39D-06. 4 vectors produced by pass 5 Test12= 8.25D-15 1.00D-09 XBig12= 4.72D-13 8.01D-08. 1 vectors produced by pass 6 Test12= 8.25D-15 1.00D-09 XBig12= 2.00D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 456 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.954 -9.689 130.861 -0.019 0.015 121.828 240.995 -0.256 230.919 -0.021 0.042 221.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1817.800S 2018-04-15T09:17:02.000+02:00 -88.07416 -18.81456 -18.81451 -18.77032 -18.77026 -10.03870 -10.03866 -9.94242 -9.94240 -9.92700 -9.92697 -9.90190 -9.90189 -9.88545 -9.88542 -7.67483 -5.69822 -5.69325 -5.68399 -1.01948 -1.01940 -0.93901 -0.93892 -0.77002 -0.76000 -0.69377 -0.63018 -0.62693 -0.62527 -0.60574 -0.60277 -0.55479 -0.51159 -0.50747 -0.44498 -0.43790 -0.42374 -0.42275 -0.42041 -0.41357 -0.39569 -0.39070 -0.38013 -0.37990 -0.36396 -0.36135 -0.34998 -0.34488 -0.34463 -0.34363 -0.32583 -0.32198 -0.32012 -0.31424 -0.30773 -0.30661 -0.29720 -0.27913 -0.27893 -0.25746 -0.23442 -0.23438 -0.19141 -0.05756 -0.05489 0.00933 0.01107 0.02799 0.03069 0.08695 0.09976 0.10903 0.11192 0.11473 0.11706 0.12023 0.12157 0.13558 0.13611 0.14780 0.15884 0.15914 0.16257 0.16495 0.17392 0.17515 0.18272 0.18944 0.19622 0.20165 0.21036 0.21978 0.22060 0.23004 0.23035 0.23561 0.24799 0.26049 0.26652 0.27981 0.28162 0.29975 0.30434 0.31252 0.31359 0.33917 0.34874 0.35636 0.35843 0.36146 0.38628 0.39269 0.40014 0.40529 0.41983 0.43220 0.45786 0.46906 0.47186 0.48261 0.48536 0.48971 0.51474 0.52981 0.53076 0.53585 0.57211 0.59269 0.61250 0.61367 0.62572 0.67769 0.71036 0.72100 0.73027 0.75013 0.75618 0.77694 0.79138 0.80826 0.80864 0.83927 0.85150 0.85797 0.86802 0.92239 0.93839 0.94305 0.95474 0.99124 1.00243 1.01710 1.01863 1.06375 1.06402 1.08834 1.09373 1.12706 1.13333 1.14074 1.14571 1.18559 1.19154 1.22230 1.22597 1.25978 1.26430 1.28917 1.29928 1.33257 1.35383 1.59786 1.60723 1.72015 1.72997 5.17600 5.19492 5.31090 7.48511 22.38744 22.40004 22.54237 22.55162 22.61344 22.62451 22.63639 22.64085 22.66511 22.67712 41.45701 41.45822 41.54035 41.54070 191.73116 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 28 29 30 31 32 33 S O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.141130 -0.440295 -0.440343 -0.217201 -0.217086 0.228282 0.228389 -0.715755 -0.715874 -0.699987 -0.692776 -0.699895 -0.692730 0.168691 0.168446 0.300195 0.252639 0.300245 0.252637 0.220292 0.230005 0.235677 0.245991 0.202631 0.234637 0.220323 0.229981 0.235646 0.246091 0.202599 0.234582 0.376415 0.376419 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 S O O O O C C C C C C C C C C 0.141130 -0.063880 -0.063925 -0.217201 -0.217086 0.228282 0.228389 -0.162921 -0.162992 -0.014014 -0.009517 -0.013945 -0.009458 0.168691 0.168446 0.00000 2.72613753e-03 3.06393176e-03 -1.26174588e+00 1.59954467e+02 -9.68913518e+00 1.30860608e+02 -1.94058701e-02 1.49873064e-02 1.21828211e+02 -11.8871 -5.1498 -0.0006 -0.0004 0.0010 13.7346 26.5867 37.5686 52.8873 1 2 3 4 5 6 7 8 9 10 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