Gaussian 09 GINC-KIMIK2034 CBGUSER 000100904 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.15829999999988 0 1 AuxInfo=1/0/N:15,14,9,7,8,11,12,13,10,3,4,5,6,2,1/E:(12,13)/CRV:12.1,13.1/rA:35SOOOO1O1CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s7;s3;s2s8;s2s10;s1s10;s9;s14;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18311.inp" -scrdir="/scratch/" chk=000100904.chk nprocshared=4 mem=7GB #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 000100904 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 32 16 16 16 16 16 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 1 1 31.9720718 15.9949146 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 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 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 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 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 R33 R34 1 1 1 1 2 2 3 3 4 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 4 5 6 13 11 12 10 34 35 8 9 16 17 11 18 19 14 20 21 12 13 22 23 24 25 26 27 28 15 29 30 31 32 33 1.6308 1.4507 1.4508 1.7678 1.421 1.4213 1.4284 0.9726 0.9862 1.5277 1.5313 1.0972 1.0969 1.5231 1.0958 1.0967 1.5292 1.0972 1.0971 1.5261 1.5223 1.0956 1.096 1.0962 1.0961 1.0971 1.0954 1.0948 1.5212 1.0961 1.0961 1.0945 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 4 4 4 5 5 6 11 10 1 8 8 8 9 9 16 7 7 7 11 11 18 7 7 7 14 14 20 3 3 3 12 12 13 2 2 2 8 8 23 2 2 2 10 10 25 1 1 1 10 10 27 9 9 9 15 15 29 14 14 14 31 31 32 1 1 1 1 1 1 2 3 4 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 14 14 14 15 15 15 15 15 15 5 6 13 6 13 13 12 34 35 9 16 17 16 17 17 11 18 19 18 19 19 14 20 21 20 21 21 12 13 22 13 22 22 8 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 108.8113 108.7817 97.3801 121.6407 108.8176 108.6881 111.5472 107.3787 115.5018 113.4363 109.1676 109.9404 109.0163 108.3761 106.6787 111.521 109.9683 108.78 109.5368 109.2625 107.6859 113.4305 108.8391 109.1436 109.2901 109.1853 106.7347 108.4963 108.3083 107.139 111.0451 110.2963 111.4111 108.8587 109.6182 109.9693 109.4455 110.1576 108.7795 109.8281 109.4237 108.629 110.1179 109.745 109.0705 111.6249 106.629 107.4013 111.2969 110.3456 109.3921 111.3657 109.7983 109.784 109.1154 109.428 107.2556 110.2408 110.9892 111.018 108.091 108.0713 108.3248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 5 6 13 4 4 4 5 5 5 6 6 6 12 12 12 11 11 11 34 34 34 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 3 3 3 13 13 13 22 22 22 3 3 3 12 12 12 22 22 22 9 9 9 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 4 4 4 13 13 13 13 13 13 13 13 13 11 11 11 12 12 12 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 35 35 35 10 27 28 10 27 28 10 27 28 8 23 24 10 25 26 12 13 22 11 18 19 11 18 19 11 18 19 14 20 21 14 20 21 14 20 21 2 23 24 2 23 24 2 23 24 15 29 30 15 29 30 15 29 30 2 25 26 2 25 26 2 25 26 1 27 28 1 27 28 1 27 28 31 32 33 31 32 33 31 32 33 40.9625 175.4863 -71.8506 172.8148 -65.4394 51.7379 60.0068 -178.2474 -61.0701 -74.4462 47.2996 164.4769 179.9959 60.3114 -59.2362 178.0581 -60.9551 58.0228 57.4791 178.1123 -61.5943 -178.6575 59.624 -58.0835 59.5624 -62.1561 -179.8637 -57.1387 -178.8572 63.4353 -178.9869 59.1238 -57.0111 -57.1224 -179.0116 64.8534 58.6229 -63.2663 -179.4013 60.6513 -179.5569 -60.0008 -177.3807 -57.5889 61.9672 -59.6395 60.1523 179.7084 -177.0389 -56.071 61.6093 -55.4013 65.5666 -176.7532 61.0085 -178.0236 -60.3433 -61.3138 178.1183 58.0404 179.7636 59.1957 -60.8822 55.7532 -64.8147 175.1074 62.5473 -56.4612 -178.1046 -178.4172 62.5743 -59.0691 -55.0438 -174.0522 64.3044 -179.8577 -60.1252 60.4158 58.7755 178.508 -60.951 -58.2986 61.434 -178.025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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 35 35 35 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= 9045 NPrTT= 44330 LenC2= 7481 LenP2D= 23441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.23D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00269 0.00318 0.00358 0.00380 0.00433 0.00455 0.00479 0.00487 0.00902 0.01383 0.01411 0.03471 0.03483 0.03533 0.03551 0.04343 0.04466 0.04689 0.04820 0.04844 0.04848 0.04879 0.05301 0.05393 0.05542 0.05609 0.05768 0.05822 0.06058 0.07302 0.07368 0.07972 0.08215 0.08356 0.08424 0.08451 0.08589 0.11037 0.11284 0.11559 0.12232 0.12260 0.12278 0.12364 0.13121 0.13603 0.13710 0.14531 0.15998 0.16001 0.16002 0.16369 0.16720 0.16828 0.18250 0.20782 0.21793 0.21881 0.21913 0.21968 0.22072 0.23085 0.23948 0.25270 0.26113 0.27364 0.29386 0.29533 0.29803 0.30127 0.30705 0.31137 0.31724 0.33999 0.34002 0.34016 0.34038 0.34048 0.34073 0.34105 0.34115 0.34124 0.34136 0.34162 0.34192 0.34231 0.34264 0.34279 0.34300 0.34382 0.35740 0.41933 0.42347 0.43254 0.50158 0.52858 0.62639 0.89756 RFO step: Lambda=-1.38830248D-07. 1 2 3 0.00238606 0.00000344 0.00000000 0.00000249 0.00000029 0.00000029 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 R33 R34 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 A58 A59 A60 A61 A62 A63 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 D77 D78 D79 D80 D81 D82 D83 D84 3.54532 3.05426 3.04834 3.67211 2.78965 2.76822 2.76264 1.87669 1.88882 2.91991 2.91934 2.09839 2.09284 2.89342 2.09629 2.09290 2.92156 2.09779 2.09874 2.91158 2.86338 2.10016 2.10080 2.10334 2.10074 2.10159 2.07914 2.07772 2.91748 2.09580 2.09617 2.08892 2.09102 2.09077 1.89738 1.88793 1.58788 2.09851 1.93465 1.98540 1.97509 1.86533 1.88424 1.96767 1.90917 1.90511 1.90898 1.91018 1.85961 1.98808 1.91199 1.91746 1.88295 1.89535 1.86367 1.97557 1.90776 1.91073 1.90556 1.90589 1.85440 1.92557 1.85155 1.92795 1.94898 1.88427 1.92606 1.88586 1.90322 1.90732 1.93490 1.93869 1.89348 1.81726 1.93466 1.92672 1.94277 1.93186 1.90936 1.89784 1.79833 1.78883 1.97753 2.00184 1.97515 1.97066 1.90474 1.90577 1.91216 1.91232 1.85457 1.94590 1.93759 1.93691 1.88138 1.88107 1.87823 -1.31545 0.99054 3.00543 2.49085 -1.68944 0.36491 0.56265 2.66555 -1.56329 -1.86580 0.23710 2.29145 -3.12820 1.05044 -1.01668 2.99950 -1.19293 0.92559 0.91999 3.03369 -1.16201 3.13109 1.02057 -1.02148 1.00305 -1.10746 3.13367 -1.02542 -3.13593 1.10520 3.13958 1.01156 -1.01303 -1.01547 3.13971 1.11511 1.01576 -1.11225 -3.13684 1.12910 -3.06946 -0.96279 -3.02745 -0.94282 1.16385 -1.01366 1.07097 -3.10554 -3.13798 -1.00704 1.01331 -1.00874 1.12221 -3.14063 1.01192 -3.14032 -1.11998 -1.02162 -3.10689 1.04878 -3.07620 1.12172 -1.00580 1.08670 -0.99856 -3.12609 1.24989 -0.73841 -3.04287 -2.93474 1.36014 -0.94432 -0.83883 -2.82713 1.15159 3.14140 -1.04379 1.04424 1.01462 3.11262 -1.08253 -1.01358 1.08442 -3.11073 0.00003 -0.00010 0.00020 -0.00012 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00004 0.00004 -0.00002 -0.00005 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 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 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00050 0.00008 0.00052 -0.00037 0.00005 0.00002 -0.00014 -0.00003 0.00001 -0.00003 0.00003 -0.00002 -0.00001 -0.00004 -0.00002 0.00000 -0.00005 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1.85173 1.92793 1.94877 1.88436 1.92599 1.88589 1.90320 1.90728 1.93486 1.93872 1.89352 1.81736 1.93458 1.92675 1.94265 1.93194 1.90937 1.89831 1.79850 1.78893 1.97718 2.00182 1.97491 1.97062 1.90474 1.90582 1.91213 1.91230 1.85461 1.94589 1.93757 1.93690 1.88138 1.88107 1.87826 -1.31657 0.98926 3.00424 2.48852 -1.69185 0.36233 0.56001 2.66282 -1.56618 -1.86811 0.23470 2.28889 -3.12822 1.05047 -1.01666 2.99786 -1.19471 0.92378 0.91836 3.03194 -1.16375 3.12937 1.01889 -1.02313 1.00136 -1.10913 3.13204 -1.02719 -3.13768 1.10349 3.13841 1.01038 -1.01421 -1.01661 3.13855 1.11395 1.01460 -1.11343 -3.13803 1.12897 -3.06962 -0.96291 -3.02760 -0.94301 1.16370 -1.01383 1.07076 -3.10572 -3.13875 -1.00786 1.01256 -1.00950 1.12139 -3.14138 1.01118 -3.14111 -1.12069 -1.02079 -3.10594 1.04974 -3.07548 1.12255 -1.00495 1.08758 -0.99757 -3.12508 1.25226 -0.73634 -3.04008 -2.93234 1.36224 -0.94149 -0.83650 -2.82511 1.15434 3.14140 -1.04380 1.04426 1.01466 3.11265 -1.08248 -1.01355 1.08444 -3.11070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000021 0.009540 0.002387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.431628e-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 R33 R34 1 1 1 1 2 2 3 3 4 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 4 5 6 13 11 12 10 34 35 8 9 16 17 11 18 19 14 20 21 12 13 22 23 24 25 26 27 28 15 29 30 31 32 33 1.8761 1.6162 1.6131 1.9432 1.4762 1.4649 1.4619 0.9931 0.9995 1.5452 1.5448 1.1104 1.1075 1.5311 1.1093 1.1075 1.546 1.1101 1.1106 1.5407 1.5152 1.1114 1.1117 1.113 1.1117 1.1121 1.1002 1.0995 1.5439 1.109 1.1092 1.1054 1.1065 1.1064 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A58 A59 A60 A61 A62 A63 4 4 4 5 5 6 11 10 1 8 8 8 9 9 16 7 7 7 11 11 18 7 7 7 14 14 20 3 3 3 12 12 13 2 2 2 8 8 23 2 2 2 10 10 25 1 1 1 10 10 27 9 9 9 15 15 29 14 14 14 31 31 32 1 1 1 1 1 1 2 3 4 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 14 14 14 15 15 15 15 15 15 5 6 13 6 13 13 12 34 35 9 16 17 16 17 17 11 18 19 18 19 19 14 20 21 20 21 21 12 13 22 13 22 22 8 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 108.7119 108.1706 90.979 120.2356 110.8473 113.7549 113.1643 106.8753 107.9588 112.7391 109.3874 109.1546 109.3763 109.4453 106.5476 113.9085 109.5487 109.8623 107.8851 108.5958 106.7803 113.1921 109.3067 109.4768 109.1807 109.1992 106.2492 110.3272 106.0858 110.4635 111.6684 107.9605 110.3553 108.0517 109.0466 109.2813 110.8618 111.0785 108.4885 104.1212 110.8481 110.3929 111.3125 110.6874 109.3984 108.7382 103.0365 102.4925 113.304 114.697 113.1679 112.9103 109.1335 109.1924 109.5584 109.5678 106.2592 111.4917 111.0155 110.977 107.7949 107.7773 107.6146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 5 6 13 4 4 4 5 5 5 6 6 6 12 12 12 11 11 11 34 34 34 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 3 3 3 13 13 13 22 22 22 3 3 3 12 12 12 22 22 22 9 9 9 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 4 4 4 13 13 13 13 13 13 13 13 13 11 11 11 12 12 12 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 35 35 35 10 27 28 10 27 28 10 27 28 8 23 24 10 25 26 12 13 22 11 18 19 11 18 19 11 18 19 14 20 21 14 20 21 14 20 21 2 23 24 2 23 24 2 23 24 15 29 30 15 29 30 15 29 30 2 25 26 2 25 26 2 25 26 1 27 28 1 27 28 1 27 28 31 32 33 31 32 33 31 32 -75.3699 56.7538 172.1983 142.715 -96.7976 20.9079 32.2374 152.7248 -89.5697 -106.9025 13.5848 131.2903 -179.2329 60.1855 -58.2514 171.859 -68.3497 53.0324 52.7116 173.8178 -66.5781 179.3981 58.4746 -58.5267 57.4708 -63.4528 179.546 -58.752 -179.6755 63.3232 179.8845 57.9584 -58.0423 -58.1819 179.892 63.8913 58.199 -63.7271 -179.7278 64.6925 -175.867 -55.1639 -173.46 -54.0195 66.6836 -58.0782 61.3623 -177.9346 -179.7932 -57.6989 58.0583 -57.7966 64.2976 -179.9451 57.9786 -179.9271 -64.1699 -58.5348 -178.0114 60.0904 -176.2533 64.2701 -57.6281 62.2632 -57.2135 -179.1116 71.6133 -42.3077 -174.3438 -168.1485 77.9305 -54.1056 -48.0615 -161.9825 65.9814 179.9889 -59.8047 59.8308 58.1336 178.3401 -62.0245 -58.0737 62.1328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 220.15829999999988 AuxInfo=1/0/N:15,14,9,7,8,11,12,13,10,3,4,5,6,2,1/E:(12,13)/CRV:12.1,13.1/rA:35SOOOO1O1CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s7;s3;s2s8;s2s10;s1s10;s9;s14;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.136867 0.000000 3.059782 2.818252 0.000000 1.630802 6.294384 4.464261 0.000000 1.450709 5.357917 3.645219 2.507948 0.000000 1.450764 5.535266 2.922121 2.507529 2.533262 0.000000 7.676824 2.901836 4.797480 8.967068 7.900589 7.717410 0.000000 7.523237 2.395416 4.983641 8.681515 7.658845 7.842509 1.527747 0.000000 8.984203 4.306736 6.089221 10.349094 9.089495 8.976619 1.531291 2.557299 0.000000 2.725056 2.412657 1.428410 3.950015 3.125230 3.263852 5.060135 4.803181 6.425461 0.000000 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6.858434 9.305241 8.785195 10.778040 11.275009 3.108413 2.548789 1.787156 0.000000 10.834462 6.932006 7.997255 12.425800 10.247896 11.320143 4.280379 5.304173 2.842049 8.644320 6.707769 8.347920 10.115962 2.197862 1.106387 4.814817 4.470003 5.491667 5.196454 2.613782 3.165191 8.516464 7.477927 7.078123 9.020657 8.688974 10.406055 10.810539 2.547198 3.108198 1.786850 1.785892 0.000000 4.074150 2.298476 0.993100 5.654528 4.127666 4.590374 3.772978 4.089734 5.022532 1.991576 3.550189 2.559320 3.237751 5.427280 6.860090 4.008989 2.846262 5.142228 4.295778 5.195117 5.914844 2.403100 4.386189 3.754644 3.583714 2.916234 3.458853 4.143236 4.825281 5.594009 7.349870 7.563259 7.009384 0.000000 2.382262 7.140828 5.510790 0.999519 3.133257 2.979432 9.894329 9.557063 11.196601 4.855111 8.422088 6.008492 3.640983 11.778833 13.143899 10.144336 9.099792 10.484871 9.474133 11.132943 12.003556 4.806287 8.492333 8.663934 5.945398 6.362476 4.024074 3.406879 11.117670 11.990556 13.638601 13.865025 13.111898 6.398100 0.000000 1.0099740 0.1397690 0.1288284 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= 189 189 189 189 189 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 44330 LenC2= 7412 LenP2D= 23062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.53D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1127.20232868457 -1127.20271036847 -0.000381683898 -1127.67844575742 -0.475735388958 -1127.74300499399 -0.064559236566 -1127.86221267766 -0.119207683673 -1127.87327156339 -0.011058885726 -1127.87727387181 -0.004002308420 -1127.87769594875 -0.000422076939 -1127.87770720624 -0.000011257492 -1127.87752906625 0.000178139990 -1127.87752888708 0.000000179173 -1127.87752937879 -0.000000491717 -1127.87752939507 -0.000000016280 -1127.87752944801 -0.000000052936 -1127.87752945004 -0.000000002027 -1127.87752945020 -0.000000000167 -1127.87752945020 0.000000000001 -1127.87752945 17 1.125558919168e+03 -5.028414588886e+03 1.587458132367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20483729e+00 2.76529818e+00 8.50500299e-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 28 29 30 31 32 33 34 35 16 8 8 8 8 8 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 1 1 -0.034493799 0.063789994 0.040516199 0.002277671 -0.027723050 -0.016996514 0.010628791 -0.018696122 0.017258994 0.081915336 0.036789246 0.035484450 0.001154579 -0.012019575 -0.178500110 -0.009134641 -0.132698680 0.093397979 -0.004507859 -0.003764664 0.000362450 0.003382982 -0.006517721 0.000402283 0.004573167 0.001979431 0.002592336 -0.007862952 0.007509154 -0.001180759 -0.020559086 0.011363196 -0.002262703 0.016498326 0.008640033 -0.000084740 -0.037668155 0.035669968 0.013237319 0.000350570 0.003299061 -0.002772181 -0.003265162 -0.004929335 0.001714777 0.000271471 0.000048556 0.008761618 0.005817967 -0.002935984 -0.001009917 -0.003982616 0.006260794 0.001711182 0.000723757 0.001920252 -0.007162745 -0.000656738 -0.000582715 -0.008253855 -0.006603214 0.005613017 0.000692216 0.003102595 0.007381733 -0.012330578 0.003874930 0.011121145 -0.002346258 -0.000318325 0.002257799 0.011605181 0.005139400 0.011792647 -0.003029978 0.004423076 0.001149123 0.010979853 -0.000613486 -0.001105017 0.004225113 0.000396180 0.004581258 -0.002585668 0.006602373 -0.004835803 -0.000031370 0.000905738 0.000428545 0.008020934 -0.004510888 -0.006453740 0.001413803 -0.005908282 0.004553012 0.000405076 -0.000379034 -0.000747349 -0.007159739 -0.016501719 -0.004653808 -0.002744397 0.004927047 0.001515596 -0.004330250 0.178500110 0.028018613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1127.96932784238 -1127.96949628836 -0.000168445972 -1127.96948637867 0.000009909684 -1127.96949817471 -0.000011796042 -1127.96945447888 0.000043695836 -1127.96944874282 0.000005736056 -1127.96945489648 -0.000006153662 -1127.96945504949 -0.000000153004 -1127.96945510814 -0.000000058656 -1127.96945512504 -0.000000016899 -1127.96945512561 -0.000000000566 -1127.96945512567 -0.000000000065 -1127.96945512565 0.000000000022 -1127.96945513 13 1.123442095198e+03 -4.942147431295e+03 1.546255323933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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 V V -88.314093 -18.800699 -18.786345 -18.784411 -18.784364 -18.772795 -9.984566 -9.971093 -9.970596 -9.959142 -9.904962 -9.895002 -9.891420 -9.891015 -9.881221 -7.904645 -5.924440 -5.923532 -5.921382 -1.000256 -0.963030 -0.938279 -0.916407 -0.899453 -0.758014 -0.735075 -0.705462 -0.675867 -0.641200 -0.605666 -0.574724 -0.557574 -0.529861 -0.517087 -0.498147 -0.478368 -0.468807 -0.456256 -0.437828 -0.430517 -0.420695 -0.407290 -0.397582 -0.392280 -0.383674 -0.377518 -0.372180 -0.365960 -0.352063 -0.343820 -0.330602 -0.309056 -0.303420 -0.301490 -0.290708 -0.286875 -0.285150 -0.278042 -0.274566 -0.274103 -0.260893 -0.256723 -0.245882 -0.235800 -0.229590 -0.120774 -0.074503 -0.016671 0.015957 0.024739 0.045023 0.063224 0.074604 0.076663 0.085654 0.092308 0.101283 0.102897 0.109704 0.123741 0.130743 0.136714 0.138836 0.148396 0.150666 0.161200 0.165841 0.168932 0.174056 0.177682 0.180225 0.184791 0.192376 0.201089 0.209966 0.224059 0.225753 0.235831 0.247186 0.255455 0.265291 0.272008 0.276463 0.295655 0.304461 0.305611 0.312126 0.320181 0.326531 0.335458 0.347499 0.355608 0.365123 0.378946 0.388180 0.398131 0.407961 0.421573 0.430064 0.453947 0.463922 0.469431 0.489259 0.490844 0.497479 0.528495 0.532222 0.543858 0.590512 0.601475 0.614045 0.632504 0.663580 0.673196 0.710365 0.723454 0.751018 0.759265 0.774393 0.813644 0.825638 0.830771 0.847147 0.857289 0.863769 0.877226 0.891153 0.913622 0.922134 0.941315 0.951629 0.961924 0.982802 0.989965 1.002031 1.006358 1.027122 1.051308 1.073805 1.080798 1.081942 1.084429 1.129423 1.132100 1.146390 1.157216 1.173421 1.184499 1.211173 1.216074 1.250341 1.288002 1.317181 1.346476 1.356714 1.479416 1.594392 1.676480 1.738809 5.033361 5.052822 5.070537 7.226073 22.437990 22.479031 22.534580 22.563343 22.588312 22.603917 22.637631 22.665639 22.678339 41.353165 41.397899 41.441309 41.491907 41.513634 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-0.05971 -0.03130 -0.17019 -0.04600 -0.04795 -0.06945 -0.05001 0.03051 0.02407 0.03935 0.01121 0.01668 0.05600 0.19329 -0.06642 0.01893 0.07532 0.06731 0.05840 -0.17645 0.05409 -0.00995 0.05584 0.45911 0.02935 -0.06386 1.11146 -0.59964 -1.00856 0.19174 -0.21143 -0.56686 -0.53720 -0.16503 0.23166 0.21947 -0.00437 -0.02917 -0.11283 -0.02778 -0.07391 0.21629 0.05389 0.09424 0.16076 -0.11254 0.14270 0.17956 -0.13059 0.22057 -0.10270 0.12731 0.07967 -0.02055 0.01856 0.00330 0.04618 -0.08964 0.17857 0.25808 -0.04010 -0.06031 -0.00144 0.04697 0.07303 0.00638 0.12464 0.00484 -0.08072 -0.09441 -0.00824 0.00166 -0.00074 0.00023 -0.00180 0.00046 -0.00039 -0.00075 0.00012 -0.06836 0.00489 -0.02626 0.00610 0.00071 -0.01965 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 O 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 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 O 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|34 H 1S|2S|35 H 1S|2S 0.74110 1.22729 0.97832 1.00519 1.17420 0.52049 1.79651 1.79606 1.79664 0.21028 0.20927 0.20817 0.67862 0.68534 0.70518 0.51314 0.40415 0.28859 1.13238 0.85941 0.94060 0.92142 0.95051 1.17620 1.28536 0.17725 0.40612 0.45022 1.13235 0.85947 0.94467 0.92432 1.06251 1.11140 1.26484 0.28486 0.37786 0.48208 1.13263 0.85925 0.96126 0.95838 0.97854 1.05721 1.30861 0.31045 0.45515 0.56663 1.13289 0.85886 0.98367 1.01917 1.15063 1.22521 0.87823 0.46490 0.48290 0.31333 1.13290 0.85885 0.98558 1.01502 1.16795 1.02322 1.06078 0.47516 0.37152 0.40636 1.17430 0.81424 0.72490 0.61188 0.88534 0.87361 0.89584 0.10909 0.10350 0.15866 1.17428 0.81420 0.72500 0.62278 0.87030 0.88367 0.91109 0.08970 0.12290 0.18578 1.17432 0.81425 0.72503 0.61226 0.87402 0.87799 0.89831 0.10103 0.09392 0.16923 1.17440 0.81411 0.74134 0.55537 0.84589 0.77832 0.93816 0.02543 0.02719 0.13843 1.17445 0.81415 0.74614 0.61735 0.79779 0.84285 0.93112 0.04156 0.11970 0.17145 1.17441 0.81415 0.74474 0.61066 0.74334 0.91140 0.93315 0.02793 0.13056 0.18022 1.17439 0.81396 0.73174 0.78660 0.85729 0.84309 0.92969 0.08839 0.19478 0.20789 1.17431 0.81428 0.72440 0.60811 0.87658 0.87365 0.89928 0.09700 0.11843 0.16998 1.17426 0.81436 0.72500 0.68455 0.87777 0.91319 0.90849 0.15853 0.22128 0.21584 0.51326 0.30338 0.51292 0.28395 0.51096 0.29411 0.51088 0.27283 0.51314 0.29644 0.51331 0.30498 0.50555 0.23016 0.51567 0.28414 0.51408 0.29649 0.51207 0.29055 0.51114 0.28364 0.50006 0.19967 0.50111 0.19013 0.51383 0.28857 0.51406 0.29165 0.51121 0.27119 0.51090 0.28051 0.51082 0.27823 0.47665 0.15402 0.47496 0.14689 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 34 35 S O O O O O 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 H H 1.061474 -0.299464 -0.444363 -0.588100 -0.509808 -0.497343 -0.351364 -0.399703 -0.340356 -0.038631 -0.256556 -0.270568 -0.627832 -0.356017 -0.693272 0.183363 0.203133 0.194926 0.216294 0.190415 0.181716 0.264290 0.200190 0.189426 0.197373 0.205224 0.300276 0.308760 0.197605 0.194288 0.217609 0.208589 0.210944 0.369330 0.378151 0.00000 -1.24620877e+00 2.11371985e+00 4.38769839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1675 5.3725 1.1152 6.3357 -98.9548 -102.1729 -105.3847 10.0743 -1.1865 3.1265 3.2160 -0.0021 -3.2139 10.0743 -1.1865 3.1265 9.4605 33.3357 17.5541 -50.1545 37.2734 -13.9852 -30.8119 11.6738 1.7802 7.1182 -8561.9239 -1160.6320 -355.6908 -47.1471 -221.7157 30.9175 -27.4594 59.9236 -32.6918 -1873.4027 -1662.2424 -267.0169 35.5842 -11.6436 23.7408 0 -1127.9694551 4.514E-9 4.205E-5 2.3910062,-0.0015381,-2.3894681,7.4900052,-0.8821219,2.3244661 C01[X(C9H20O5S1)] -1.2462088 2.1137198 0.4387698 @ -0.000145794 0.000201435 -0.000136089 -0.000001808 0.000041873 0.000008169 0.000021996 -0.000030211 0.000001353 0.000033546 0.000044072 -0.000002762 0.000015438 0.000015518 0.000107007 0.000059140 -0.000159664 0.000111704 0.000002938 0.000005230 0.000009994 -0.000011530 0.000003045 -0.000014791 -0.000008796 0.000000681 -0.000004269 -0.000061272 0.000008447 0.000009330 0.000013344 -0.000016163 -0.000001972 -0.000006291 -0.000014523 -0.000014029 0.000113752 -0.000119962 -0.000089557 0.000014565 0.000007316 0.000007292 -0.000016773 -0.000000508 -0.000007297 0.000000929 0.000003478 -0.000000932 -0.000002009 -0.000005988 -0.000002886 0.000000141 -0.000001710 -0.000005583 0.000009165 -0.000001012 -0.000003588 0.000003099 0.000002764 -0.000005502 -0.000002492 0.000000422 -0.000001573 0.000016815 -0.000008427 -0.000004890 0.000001790 0.000001061 0.000002520 -0.000002042 0.000000075 0.000000552 0.000002267 -0.000008659 -0.000008502 0.000005073 0.000015119 0.000006491 -0.000016246 0.000007307 0.000010191 0.000000226 0.000016305 0.000023084 -0.000002713 0.000000282 -0.000004278 -0.000000746 0.000001044 -0.000000540 -0.000002841 -0.000000105 -0.000000019 -0.000000256 0.000004435 -0.000001239 0.000001240 0.000000750 -0.000003050 -0.000023315 0.000014697 0.000006602 -0.000010541 -0.000028424 0.000009060 220.15829999999988 AuxInfo=1/0/N:15,14,9,7,8,11,12,13,10,3,4,5,6,2,1/E:(12,13)/CRV:12.1,13.1/rA:35SOOOO1O1CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s7;s3;s2s8;s2s10;s1s10;s9;s14;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000100904 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H20O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.15829999999988 0 1 AuxInfo=1/0/N:15,14,9,7,8,11,12,13,10,3,4,5,6,2,1/E:(12,13)/CRV:12.1,13.1/rA:35SOOOO1O1CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s7;s3;s2s8;s2s10;s1s10;s9;s14;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19278.inp" -scrdir="/scratch/" chk=000100904-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000100904 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 32 16 16 16 16 16 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 1 1 31.9720718 15.9949146 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 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 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 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 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| 0.000276 0.000077 0.078543 0.028898 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.173383e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1144.4805318451 198 452 198 65 65 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 35 35 35 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 0 0 220.15829999999988 AuxInfo=1/0/N:15,14,9,7,8,11,12,13,10,3,4,5,6,2,1/E:(12,13)/CRV:12.1,13.1/rA:35SOOOO1O1CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s7;s3;s2s8;s2s10;s1s10;s9;s14;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.172958 0.000000 3.194288 2.766418 0.000000 1.876103 6.243765 4.768954 0.000000 1.616246 5.143379 3.523598 2.842105 0.000000 1.613115 6.154336 3.674884 2.830095 2.800025 0.000000 7.700210 3.017844 4.684683 9.053268 7.535108 8.352231 0.000000 7.559491 2.434005 4.867365 8.666131 7.368378 8.462970 1.545151 0.000000 8.972224 4.422394 5.990196 10.394957 8.635398 9.599409 1.544848 2.572816 0.000000 2.822004 2.370874 1.461925 3.990288 3.115259 3.867269 5.065034 4.785456 6.438231 0.000000 6.553971 1.476216 4.082409 7.484177 6.593902 7.507237 2.578659 1.531130 3.951063 3.735382 0.000000 4.234308 1.464879 2.464958 5.057754 4.550515 5.271667 4.364134 3.773486 5.831829 1.540740 2.454870 0.000000 1.943198 3.746099 2.379222 2.724032 2.936610 2.983881 6.476139 6.170297 7.894074 1.515235 4.960626 2.528603 0.000000 9.456714 5.426413 6.393698 11.032858 9.154241 9.853377 2.580292 3.958315 1.546025 7.137887 5.158753 6.749500 8.541887 0.000000 10.826701 6.818382 7.837619 12.424879 10.399794 11.228588 3.958506 5.148067 2.575281 8.563629 6.494088 8.192143 9.996410 1.543865 0.000000 7.947974 3.404203 4.832858 9.279885 7.996100 8.464960 1.110422 2.181661 2.181251 5.321232 2.811101 4.535821 6.605598 2.812138 4.251473 0.000000 6.839415 2.671543 3.811671 8.307951 6.625146 7.430085 1.107485 2.176461 2.179958 4.361610 2.816149 3.972468 5.795144 2.812188 4.249459 1.777659 0.000000 8.555686 3.384385 5.888830 9.567918 8.410314 9.472252 2.182918 1.109310 2.807625 5.751401 2.148993 4.587066 7.067946 4.251007 5.271866 2.536169 3.093803 0.000000 7.533483 2.645288 5.081648 8.624778 7.116352 8.556353 2.185617 1.107513 2.812208 4.874294 2.156955 4.028655 6.313748 4.254700 5.274435 3.099764 2.534051 1.779477 0.000000 8.956463 4.546187 6.170132 10.367619 8.426609 9.687714 2.180110 2.799992 1.110100 6.510158 4.236326 6.005829 8.013255 2.179508 2.800239 3.096697 2.533886 3.131432 2.582693 0.000000 9.830993 5.012968 6.850531 11.163354 9.543406 10.504913 2.182687 2.803527 1.110605 7.190167 4.233693 6.393948 8.619577 2.180122 2.802160 2.538287 3.096726 2.580549 3.137820 1.776435 0.000000 2.879240 2.599840 2.123294 4.026587 2.580579 4.157239 5.254974 4.881797 6.485769 1.111357 4.026090 2.159866 2.168538 7.250743 8.578900 5.721774 4.512444 5.885349 4.715442 6.366667 7.275059 0.000000 6.853013 2.118063 4.786635 7.536524 6.874074 7.959761 3.538456 2.189190 4.757882 4.122807 1.111696 2.710012 5.201608 6.087946 7.332327 3.810925 3.847565 2.459165 2.516955 4.921230 4.892672 4.309643 0.000000 6.791384 2.122072 4.200371 7.706409 7.069601 7.578343 2.817708 2.192953 4.260193 4.025293 1.113039 2.699050 5.075345 5.291058 6.694841 2.592938 3.132270 2.547089 3.094967 4.790939 4.458752 4.575018 1.805408 0.000000 4.528345 2.130909 3.435839 4.976018 4.778106 5.766582 5.062776 4.171570 6.472677 2.203340 2.800068 1.111663 2.839108 7.540915 8.927641 5.305744 4.797441 4.851632 4.287763 6.554351 6.936043 2.497400 2.591723 3.179731 0.000000 4.637081 2.125561 2.738634 5.396042 5.258614 5.432527 4.537328 4.084145 6.073654 2.195748 2.673391 1.112111 2.777057 6.895980 8.394238 4.433168 4.248519 4.769509 4.596184 6.435083 6.560598 3.095366 3.007655 2.437047 1.814888 0.000000 2.439480 4.196674 2.538401 3.176048 3.736604 2.885227 6.687535 6.526692 8.147710 2.196703 5.280981 2.968765 1.100234 8.678122 10.177326 6.639821 6.029013 7.382179 6.834616 8.403029 8.854036 3.093725 5.618838 5.164983 3.444032 2.798144 0.000000 2.430880 4.145566 3.380313 2.409713 3.317542 3.665712 7.063284 6.533486 8.494061 2.212904 5.224850 2.800065 1.099480 9.281110 10.722461 7.223405 6.485249 7.350207 6.622875 8.570066 9.143097 2.609874 5.232941 5.389820 2.667594 3.093507 1.836086 0.000000 8.767462 5.239548 5.780869 10.427816 8.419297 9.081543 2.804297 4.243390 2.178115 6.654588 5.279598 6.500732 8.035089 1.109050 2.181721 3.131227 2.580328 4.782215 4.443618 2.533084 3.093599 6.730240 6.271605 5.462289 7.363756 6.706409 8.177996 8.846894 0.000000 9.660205 5.651045 6.503430 11.220590 9.537626 9.949680 2.808118 4.247516 2.179026 7.322652 5.279629 6.862803 8.641459 1.109247 2.181988 2.583077 3.136100 4.443032 4.788791 3.093698 2.533731 7.596390 6.251322 5.175978 7.707352 6.829172 8.642517 9.404746 1.774626 0.000000 11.286021 7.586069 8.299731 12.956249 10.890173 11.547045 4.777656 6.088873 3.538560 9.165641 7.352861 8.903896 10.551920 2.203617 1.105408 4.939601 4.938263 6.261716 6.264155 3.816672 3.818302 9.220940 8.252599 7.473520 9.711821 9.053724 10.664128 11.347430 2.529441 2.529305 0.000000 11.574011 7.250261 8.538260 13.102978 11.191116 12.033073 4.283077 5.307295 2.842493 9.172308 6.707848 8.635027 10.607670 2.198448 1.106518 4.475979 4.814790 5.196615 5.495947 3.162636 2.616068 9.220913 7.460679 6.858434 9.305241 8.785195 10.778041 11.275010 3.108413 2.548789 1.787155 0.000000 10.834461 6.932006 7.997255 12.425800 10.247896 11.320143 4.280379 5.304173 2.842050 8.644320 6.707769 8.347920 10.115961 2.197862 1.106386 4.814817 4.470002 5.491667 5.196454 2.613782 3.165192 8.516463 7.477928 7.078123 9.020657 8.688974 10.406055 10.810539 2.547198 3.108198 1.786850 1.785893 0.000000 4.074151 2.298476 0.993100 5.654528 4.127666 4.590375 3.772978 4.089734 5.022531 1.991576 3.550189 2.559320 3.237751 5.427280 6.860090 4.008989 2.846262 5.142228 4.295778 5.195117 5.914844 2.403100 4.386189 3.754645 3.583715 2.916235 3.458854 4.143237 4.825280 5.594009 7.349870 7.563260 7.009384 0.000000 2.382261 7.140828 5.510790 0.999520 3.133255 2.979432 9.894329 9.557063 11.196600 4.855111 8.422087 6.008492 3.640983 11.778832 13.143898 10.144336 9.099792 10.484871 9.474133 11.132942 12.003555 4.806286 8.492332 8.663934 5.945398 6.362476 4.024074 3.406879 11.117669 11.990556 13.638601 13.865025 13.111898 6.398100 0.000000 C9H20O5S 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 0 0 220.15829999999988 AuxInfo=1/0/N:15,14,9,7,8,11,12,13,10,3,4,5,6,2,1/E:(12,13)/CRV:12.1,13.1/rA:35SOOOO1O1CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s7;s3;s2s8;s2s10;s1s10;s9;s14;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0099738 0.1397690 0.1288284 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= 9045 NPrTT= 44330 LenC2= 7412 LenP2D= 23062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.53D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1127.26931122923 -1127.48794057571 -0.218629346475 -1127.16580033484 0.322140240874 -1127.08075351428 0.085046820555 -1127.94763841208 -0.866884897801 -1127.94863181709 -0.000993405004 -1127.96650030074 -0.017868483658 -1127.96856351202 -0.002063211281 -1127.96942267609 -0.000859164070 -1127.96943586453 -0.000013188437 -1127.96943751747 -0.000001652936 -1127.96942432455 0.000013192920 -1127.96942435928 -0.000000034737 -1127.96942447998 -0.000000120693 -1127.96942448855 -0.000000008575 -1127.96942456770 -0.000000079149 -1127.96942457146 -0.000000003755 -1127.96942457230 -0.000000000841 -1127.96942457233 -0.000000000033 -1127.96942457234 -0.000000000006 -1127.96942457 20 1.123442181706e+03 -4.942147464523e+03 1.546255326399e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025075. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.65D-15 1.00D-09 XBig12= 2.15D+02 5.91D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.65D-15 1.00D-09 XBig12= 1.71D+02 3.00D+00. 105 vectors produced by pass 2 Test12= 8.65D-15 1.00D-09 XBig12= 7.93D-01 1.53D-01. 105 vectors produced by pass 3 Test12= 8.65D-15 1.00D-09 XBig12= 4.29D-04 2.57D-03. 55 vectors produced by pass 4 Test12= 8.65D-15 1.00D-09 XBig12= 4.08D-08 2.01D-05. 7 vectors produced by pass 5 Test12= 8.65D-15 1.00D-09 XBig12= 3.91D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 8.65D-15 1.00D-09 XBig12= 6.61D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 484 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.074 1.368 137.125 1.908 1.635 117.381 254.261 -3.925 264.634 19.643 11.530 262.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1667.200S 2017-07-25T03:26:17.000+02:00 -88.31410 -18.80070 -18.78635 -18.78442 -18.78436 -18.77279 -9.98457 -9.97109 -9.97060 -9.95914 -9.90496 -9.89499 -9.89141 -9.89101 -9.88121 -7.90465 -5.92444 -5.92354 -5.92139 -1.00026 -0.96303 -0.93828 -0.91641 -0.89946 -0.75802 -0.73507 -0.70546 -0.67587 -0.64120 -0.60567 -0.57473 -0.55757 -0.52986 -0.51708 -0.49815 -0.47837 -0.46881 -0.45626 -0.43783 -0.43052 -0.42069 -0.40729 -0.39758 -0.39228 -0.38367 -0.37751 -0.37218 -0.36596 -0.35206 -0.34382 -0.33060 -0.30905 -0.30342 -0.30149 -0.29071 -0.28687 -0.28515 -0.27804 -0.27457 -0.27411 -0.26090 -0.25673 -0.24588 -0.23580 -0.22959 -0.12078 -0.07451 -0.01667 0.01595 0.02474 0.04502 0.06322 0.07461 0.07666 0.08565 0.09231 0.10128 0.10290 0.10970 0.12374 0.13074 0.13672 0.13884 0.14840 0.15067 0.16119 0.16584 0.16894 0.17406 0.17768 0.18022 0.18479 0.19237 0.20109 0.20996 0.22406 0.22575 0.23584 0.24719 0.25545 0.26530 0.27201 0.27647 0.29569 0.30447 0.30562 0.31214 0.32019 0.32655 0.33546 0.34749 0.35562 0.36512 0.37895 0.38818 0.39813 0.40796 0.42157 0.43007 0.45395 0.46392 0.46943 0.48926 0.49085 0.49749 0.52850 0.53223 0.54386 0.59051 0.60147 0.61405 0.63251 0.66358 0.67319 0.71036 0.72346 0.75102 0.75926 0.77441 0.81365 0.82564 0.83078 0.84714 0.85728 0.86376 0.87722 0.89116 0.91362 0.92213 0.94132 0.95164 0.96192 0.98281 0.98997 1.00203 1.00636 1.02714 1.05131 1.07381 1.08080 1.08194 1.08443 1.12943 1.13210 1.14639 1.15722 1.17341 1.18450 1.21118 1.21605 1.25034 1.28801 1.31718 1.34647 1.35672 1.47941 1.59439 1.67649 1.73881 5.03336 5.05281 5.07053 7.22606 22.43799 22.47904 22.53458 22.56334 22.58831 22.60392 22.63764 22.66564 22.67834 41.35316 41.39790 41.44131 41.49191 41.51363 191.44114 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 34 35 S O O O O O 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 H H 1.061439 -0.299514 -0.444353 -0.588094 -0.509780 -0.497338 -0.351357 -0.399756 -0.340323 -0.038755 -0.256487 -0.270398 -0.627811 -0.356061 -0.693213 0.183357 0.203148 0.194935 0.216304 0.190402 0.181701 0.264328 0.200195 0.189390 0.197350 0.205174 0.300282 0.308771 0.197609 0.194290 0.217598 0.208572 0.210926 0.369317 0.378152 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 O C C C C C C C C C 1.061439 -0.299514 -0.075036 -0.209942 -0.509780 -0.497338 0.035149 0.011484 0.031781 0.225573 0.133098 0.132126 -0.018758 0.035839 -0.056117 0.00000 1.25057348e+00 2.13692497e+00 -2.87820704e-01 1.82074412e+02 1.36848479e+00 1.37125417e+02 1.90768614e+00 1.63540247e+00 1.17381097e+02 -3.3172 -0.0017 -0.0012 -0.0006 2.9179 10.6585 15.6490 18.8486 36.1338 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4446 17.8595 35.9317 43.0111 50.1953 66.1758 82.3008 104.5380 119.0665 137.9447 144.6247 157.2724 173.9922 195.3606 209.1215 230.5594 257.7198 280.0606 296.2078 306.0171 318.9661 338.9666 381.5056 414.2477 447.1534 454.5717 509.2955 520.6893 556.2690 599.1694 723.2722 743.3547 806.0983 830.8570 844.6588 868.1439 888.6972 892.8864 895.7075 963.8046 967.4926 1011.0649 1029.4500 1033.0329 1044.1802 1049.1948 1064.8994 1077.1706 1082.4390 1092.0820 1120.8842 1143.2116 1151.1964 1198.1531 1208.2227 1215.0798 1226.6365 1252.7704 1260.9902 1267.8886 1283.4167 1291.0811 1306.0017 1311.6659 1341.7371 1352.1039 1362.7411 1385.7138 1388.5637 1396.3469 1410.0230 1449.7596 1458.9560 1464.1430 1469.3790 1477.1516 1479.4158 1482.1097 1487.8224 2924.3576 2935.7685 2953.0815 2962.9478 2969.7809 2971.8659 2972.5863 2973.2977 2988.8286 2994.0418 2997.5165 3016.1038 3030.4825 3052.0259 3066.7353 3069.1485 3072.6472 3168.1408 3505.7138 3540.4642 5.3483 5.8208 2.1687 3.2625 4.3998 3.7657 3.1121 3.1928 1.8920 3.7239 3.6340 4.4378 2.4308 4.7141 2.5186 1.1217 2.1819 3.1728 2.9663 4.9215 4.8569 3.3302 5.5690 3.3601 2.4017 1.2362 4.9573 2.7535 5.1072 4.3156 1.0838 1.2142 1.4881 2.5759 8.9737 2.0720 2.0074 1.5638 2.1005 2.9522 1.7837 2.6276 2.4921 1.4133 2.0402 3.1194 1.8765 2.8847 2.3285 2.5225 2.3200 1.6392 1.3705 1.4230 1.1995 1.2550 1.2318 1.2703 1.1380 1.2365 1.0435 1.1335 1.2385 1.3344 1.2213 1.5838 1.6263 1.2887 1.2170 1.3005 1.4369 1.0803 1.0870 1.0686 1.0733 1.0429 1.0727 1.0799 1.0873 1.0555 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