Gaussian 09 GINC-KIMIK2022 CBGUSER 000250128 EM64L-G09RevD.01 10-Feb-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 264.21239999999983 0 1 AuxInfo=1/0/N:10,11,12,13,16,17,18,19,8,9,6,7,14,15,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:45SOOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s6;s7;s7;s2s4s8;s3s5s9;s2;s3;s1s16;s1s17;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29214.inp" -scrdir="/scratch/" chk=000250128.chk nprocshared=4 mem=7GB #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 000250128 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 32 16 16 16 16 12 12 12 12 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 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 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 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 0 0 0 0 1 1 1 1 1 1 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 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 19 19 18 19 14 16 15 17 14 15 8 10 11 20 9 12 13 21 14 22 23 15 24 25 26 27 28 29 30 31 32 33 34 35 36 37 18 38 39 19 40 41 42 43 44 45 1.8237 1.8237 1.386 1.4554 1.386 1.4554 1.2083 1.2083 1.5461 1.5318 1.5302 1.1205 1.5461 1.5318 1.5302 1.1205 1.4987 1.1125 1.1124 1.4987 1.1125 1.1124 1.0973 1.0951 1.0956 1.1019 1.0945 1.0943 1.0973 1.0951 1.0956 1.1019 1.0945 1.0943 1.5175 1.1057 1.1068 1.5175 1.1057 1.1068 1.1083 1.1027 1.1083 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 18 14 15 8 8 8 10 10 11 9 9 9 12 12 13 6 6 6 14 14 22 7 7 7 15 15 24 6 6 6 26 26 27 6 6 6 29 29 30 7 7 7 32 32 33 7 7 7 35 35 36 2 2 4 3 3 5 2 2 2 18 18 38 3 3 3 19 19 40 1 1 1 16 16 42 1 1 1 17 17 44 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 16 17 10 11 20 11 20 20 12 13 21 13 21 21 14 22 23 22 23 23 15 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 4 8 8 5 9 9 18 38 39 38 39 39 19 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 101.0363 118.0381 118.0377 110.8352 110.998 106.7429 111.1838 108.3918 108.5239 110.8351 110.9978 106.7427 111.184 108.3918 108.5241 112.8587 110.0293 110.1623 110.0046 108.0612 105.4432 112.8588 110.0293 110.1622 110.0044 108.062 105.4424 111.6733 111.8105 111.1643 107.4955 106.9094 107.5377 111.2669 111.5596 111.8475 107.2652 106.9472 107.7026 111.6734 111.8104 111.1645 107.4954 106.9095 107.5375 111.2671 111.5597 111.8476 107.2645 106.9478 107.7023 121.099 107.887 131.0136 121.0979 107.8861 131.0155 109.0021 109.117 101.4216 112.3451 113.5818 110.7409 109.0007 109.1174 101.421 112.3453 113.5818 110.7422 104.0723 110.0979 111.7654 111.3064 111.9443 107.682 104.0721 110.0975 111.7656 111.3072 111.9444 107.6815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 19 19 19 18 18 18 16 16 14 14 14 17 17 15 15 15 10 10 10 11 11 11 20 20 20 8 8 8 11 11 11 20 20 20 8 8 8 10 10 10 20 20 20 12 12 12 13 13 13 21 21 21 9 9 9 13 13 13 21 21 21 9 9 9 12 12 12 21 21 21 6 6 22 22 23 23 7 7 24 24 25 25 2 2 2 38 38 38 39 39 39 3 3 3 40 40 40 41 41 41 1 1 1 1 1 1 2 2 2 2 2 3 3 3 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 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 8 8 8 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 14 14 16 16 16 15 15 17 17 17 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 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 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 42 43 17 44 45 4 8 18 38 39 5 9 19 40 41 14 22 23 14 22 23 14 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 15 24 25 15 24 25 15 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 4 2 4 2 4 3 5 3 5 3 5 1 42 43 1 42 43 1 42 43 1 44 45 1 44 45 1 44 45 170.5968 -70.0227 49.6043 170.5956 -70.0232 49.6031 5.0652 -174.71 74.1714 -48.8484 -165.7468 5.0666 -174.7088 74.1768 -48.8425 -165.7423 56.9579 -66.329 177.8359 -67.1129 169.6002 53.7651 174.799 51.5121 -64.323 -68.0847 52.4114 172.6085 55.8799 176.3761 -63.4268 175.0841 -64.4197 55.7774 56.8861 176.6369 -62.6549 -66.986 52.7648 173.473 173.8888 -66.3604 54.3478 56.9567 -66.3301 177.8357 -67.1142 169.5989 53.7648 174.7976 51.5107 -64.3234 -68.0863 52.4097 172.6067 55.8783 176.3743 -63.4287 175.0829 -64.4211 55.7759 56.8848 176.6348 -62.6573 -66.9873 52.7627 173.4707 173.8872 -66.3628 54.3452 -129.7035 50.5516 -6.4029 173.8523 108.2291 -71.5158 -129.7075 50.5474 -6.4068 173.848 108.2246 -71.5206 36.9611 -81.5944 157.8339 158.0285 39.473 -81.0987 -75.301 166.1435 45.5718 36.9514 -81.604 157.8243 158.0185 39.4631 -81.1086 -75.3092 166.1354 45.5637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 270 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 45 45 45 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= 14535 NPrTT= 71352 LenC2= 12148 LenP2D= 36589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.09D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00113 0.00276 0.00300 0.00322 0.00346 0.00353 0.00393 0.00403 0.00423 0.00466 0.00516 0.00714 0.00939 0.02155 0.02301 0.03276 0.03377 0.03496 0.04070 0.04324 0.04581 0.04728 0.04831 0.04885 0.04920 0.04935 0.04937 0.05087 0.05226 0.05340 0.05440 0.05469 0.05486 0.05498 0.05524 0.05560 0.05582 0.05586 0.05592 0.05621 0.05745 0.05859 0.06115 0.09006 0.09464 0.11080 0.11228 0.11684 0.12042 0.12671 0.12763 0.13547 0.13646 0.13903 0.14033 0.15366 0.15778 0.15852 0.15982 0.15992 0.16009 0.16012 0.16020 0.16047 0.16075 0.16090 0.16259 0.17019 0.17554 0.17737 0.18377 0.20740 0.21317 0.22167 0.22554 0.23166 0.23734 0.23945 0.24387 0.24894 0.25144 0.25408 0.25681 0.25990 0.26417 0.27483 0.27862 0.29276 0.29479 0.29522 0.29589 0.30297 0.30957 0.31530 0.31663 0.32289 0.32334 0.32350 0.32486 0.32578 0.32650 0.32776 0.32871 0.32961 0.33055 0.33078 0.33264 0.33411 0.33466 0.33593 0.34002 0.34057 0.34137 0.34183 0.34209 0.34235 0.34267 0.34317 0.34323 0.34386 0.34691 0.37309 0.37680 0.39425 0.47505 0.48412 0.91456 1.00484 RFO step: Lambda=-1.05014472D-08. 1 2 3 0.00141471 0.00000127 0.00000000 0.00000052 0.00000001 0.00000001 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.58414 3.58505 2.65471 2.81609 2.65460 2.81546 2.37096 2.37090 2.95674 2.92317 2.92214 2.09752 2.95781 2.92345 2.92219 2.09732 2.86607 2.08397 2.09133 2.86533 2.08386 2.09089 2.09083 2.08913 2.08882 2.08603 2.08997 2.09016 2.09109 2.08905 2.08888 2.08602 2.08981 2.09023 2.88827 2.08941 2.08124 2.88808 2.08947 2.08118 2.08261 2.08932 2.08270 2.08943 1.68152 2.02888 2.02968 1.94619 1.96163 1.83615 1.94572 1.88375 1.88431 1.94755 1.95976 1.83601 1.94574 1.88388 1.88486 1.97922 1.91914 1.89722 1.89304 1.87992 1.89325 1.97656 1.91830 1.89697 1.89408 1.88121 1.89491 1.93611 1.94706 1.92890 1.88353 1.87757 1.88831 1.93811 1.92560 1.94211 1.89315 1.87823 1.88473 1.93734 1.94754 1.92784 1.88330 1.87694 1.88847 1.93768 1.92632 1.94149 1.89328 1.87814 1.88505 2.13511 1.93310 2.21488 2.13574 1.93277 2.21454 1.95588 1.89941 1.81242 1.91225 1.94918 1.93256 1.95615 1.89974 1.81260 1.91214 1.94863 1.93248 1.93580 1.90967 1.88039 1.93647 1.89323 1.90716 1.93613 1.91018 1.87985 1.93704 1.89266 1.90681 2.91061 -1.23067 0.84098 2.89575 -1.24424 0.82696 0.02929 -3.12597 1.37942 -0.73818 -2.79730 0.02457 -3.13331 1.38857 -0.72929 -2.78856 0.99575 -1.12692 3.08608 -1.20374 2.95677 0.88659 3.03332 0.91065 -1.15953 -1.18117 0.91935 3.02101 1.02706 3.12757 -1.05395 3.09360 -1.08907 1.01260 1.08245 -3.10109 -1.00939 -1.11730 0.98235 3.07405 3.09968 -1.08385 1.00784 0.98399 -1.13757 3.07407 -1.21514 2.94649 0.87495 3.02232 0.90076 -1.17078 -1.18730 0.91408 3.01556 1.01951 3.12090 -1.06081 3.08682 -1.09498 1.00649 1.06873 -3.11445 -1.02229 -1.13138 0.96863 3.06079 3.08509 -1.09808 0.99407 -1.99044 1.13671 0.14677 -3.00926 2.19258 -0.96345 -1.96688 1.15752 0.16822 -2.99056 2.21723 -0.94155 1.02319 -1.10312 3.08504 3.13338 1.00706 -1.08796 -1.00205 -3.12837 1.05979 1.02476 -1.10282 3.08578 3.13547 1.00789 -1.08670 -1.00053 -3.12811 1.06049 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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0.00032 0.00041 0.00046 0.00042 0.00039 -0.00008 -0.00008 -0.00016 -0.00008 -0.00007 -0.00016 -0.00006 -0.00006 -0.00015 0.00005 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00012 0.00016 0.00017 0.00015 0.00018 0.00020 0.00015 0.00019 0.00020 0.00017 0.00019 0.00020 0.00011 0.00013 0.00014 0.00014 0.00016 0.00017 -0.00005 -0.00008 -0.00007 -0.00001 -0.00004 -0.00003 -0.00004 -0.00007 -0.00006 0.00013 0.00015 0.00013 0.00009 0.00011 0.00009 0.00012 0.00014 0.00012 0.00064 0.00066 0.00063 0.00065 0.00066 0.00068 0.00001 0.00011 -0.00001 0.00009 -0.00004 0.00006 -0.00012 -0.00012 -0.00018 -0.00013 -0.00012 -0.00018 -0.00007 -0.00007 -0.00013 0.00008 0.00013 0.00018 0.00015 0.00020 0.00025 0.00019 0.00024 0.00029 -0.00003 -0.00007 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00005 0.00002 0.00000 0.00000 0.00008 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00007 0.00000 0.00004 -0.00003 -0.00001 0.00004 0.00004 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00004 0.00000 -0.00005 0.00000 -0.00003 -0.00006 0.00002 0.00001 0.00001 0.00006 -0.00003 0.00000 0.00006 0.00001 -0.00001 -0.00003 0.00000 0.00004 -0.00005 0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00005 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00006 0.00000 0.00000 0.00004 -0.00002 0.00004 -0.00007 0.00006 -0.00003 0.00002 0.00000 0.00002 -0.00007 0.00004 -0.00001 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00005 -0.00007 0.00005 -0.00003 -0.00022 -0.00022 -0.00016 0.00063 0.00054 0.00054 -0.00003 -0.00005 0.00043 0.00042 0.00038 0.00020 0.00027 0.00049 0.00048 0.00044 -0.00029 -0.00029 -0.00033 -0.00031 -0.00031 -0.00036 -0.00028 -0.00029 -0.00033 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 0.00017 0.00023 0.00024 0.00018 0.00024 0.00025 0.00018 0.00024 0.00025 0.00029 0.00034 0.00029 0.00023 0.00028 0.00024 0.00025 0.00030 0.00026 -0.00007 -0.00011 -0.00009 -0.00002 -0.00006 -0.00003 -0.00005 -0.00009 -0.00007 0.00007 0.00008 0.00007 0.00002 0.00003 0.00002 0.00006 0.00007 0.00006 -0.00011 -0.00013 -0.00009 -0.00011 -0.00012 -0.00014 0.00117 0.00124 0.00108 0.00115 0.00115 0.00123 -0.00004 -0.00006 -0.00010 -0.00006 -0.00007 -0.00011 0.00001 -0.00001 -0.00005 0.00008 0.00013 0.00018 0.00012 0.00016 0.00022 0.00016 0.00020 0.00026 3.58412 3.58498 2.65472 2.81610 2.65460 2.81548 2.37095 2.37091 2.95668 2.92319 2.92213 2.09752 2.95789 2.92348 2.92218 2.09732 2.86610 2.08397 2.09133 2.86532 2.08386 2.09087 2.09084 2.08914 2.08881 2.08602 2.08996 2.09016 2.09109 2.08904 2.08889 2.08602 2.08980 2.09023 2.88827 2.08940 2.08124 2.88810 2.08947 2.08117 2.08261 2.08932 2.08270 2.08943 1.68160 2.02888 2.02972 1.94616 1.96162 1.83619 1.94576 1.88374 1.88427 1.94756 1.95978 1.83600 1.94576 1.88385 1.88484 1.97920 1.91917 1.89726 1.89304 1.87987 1.89325 1.97653 1.91824 1.89699 1.89409 1.88122 1.89496 1.93608 1.94706 1.92896 1.88354 1.87756 1.88828 1.93811 1.92564 1.94206 1.89318 1.87821 1.88475 1.93732 1.94753 1.92789 1.88328 1.87694 1.88847 1.93770 1.92632 1.94149 1.89328 1.87813 1.88504 2.13511 1.93311 2.21487 2.13576 1.93280 2.21450 1.95582 1.89941 1.81242 1.91230 1.94916 1.93260 1.95608 1.89980 1.81257 1.91216 1.94863 1.93250 1.93574 1.90972 1.88039 1.93647 1.89322 1.90719 1.93613 1.91019 1.87990 1.93697 1.89271 1.90678 2.91039 -1.23089 0.84083 2.89638 -1.24370 0.82750 0.02926 -3.12601 1.37985 -0.73775 -2.79692 0.02477 -3.13304 1.38906 -0.72881 -2.78812 0.99547 -1.12721 3.08575 -1.20405 2.95646 0.88623 3.03304 0.91036 -1.15986 -1.18117 0.91934 3.02100 1.02705 3.12756 -1.05396 3.09357 -1.08911 1.01256 1.08261 -3.10086 -1.00915 -1.11712 0.98259 3.07430 3.09987 -1.08361 1.00810 0.98427 -1.13723 3.07436 -1.21490 2.94677 0.87519 3.02257 0.90106 -1.17052 -1.18737 0.91397 3.01547 1.01950 3.12084 -1.06084 3.08677 -1.09508 1.00643 1.06880 -3.11437 -1.02222 -1.13136 0.96866 3.06081 3.08515 -1.09802 0.99414 -1.99055 1.13658 0.14668 -3.00937 2.19246 -0.96359 -1.96571 1.15876 0.16930 -2.98941 2.21839 -0.94033 1.02315 -1.10318 3.08494 3.13332 1.00699 -1.08807 -1.00205 -3.12837 1.05975 1.02485 -1.10269 3.08596 3.13559 1.00805 -1.08648 -1.00037 -3.12790 1.06075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.005784 0.001415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.209042e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 19 19 18 19 14 16 15 17 14 15 8 10 11 20 9 12 13 21 14 22 23 15 24 25 26 27 28 29 30 31 32 33 34 35 36 37 18 38 39 19 40 41 42 43 44 45 1.8966 1.8971 1.4048 1.4902 1.4048 1.4899 1.2547 1.2546 1.5646 1.5469 1.5463 1.11 1.5652 1.547 1.5464 1.1099 1.5167 1.1028 1.1067 1.5163 1.1027 1.1065 1.1064 1.1055 1.1054 1.1039 1.106 1.1061 1.1066 1.1055 1.1054 1.1039 1.1059 1.1061 1.5284 1.1057 1.1013 1.5283 1.1057 1.1013 1.1021 1.1056 1.1021 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 18 14 15 8 8 8 10 10 11 9 9 9 12 12 13 6 6 6 14 14 22 7 7 7 15 15 24 6 6 6 26 26 27 6 6 6 29 29 30 7 7 7 32 32 33 7 7 7 35 35 36 2 2 4 3 3 5 2 2 2 18 18 38 3 3 3 19 19 40 1 1 1 16 16 42 1 1 1 17 17 44 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 16 17 10 11 20 11 20 20 12 13 21 13 21 21 14 22 23 22 23 23 15 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 4 8 8 5 9 9 18 38 39 38 39 39 19 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 96.3442 116.2462 116.2922 111.5083 112.3933 105.2037 111.4817 107.9306 107.963 111.5865 112.2861 105.1956 111.4825 107.9383 107.9944 113.4012 109.9587 108.7027 108.4632 107.7115 108.4755 113.2483 109.9106 108.6883 108.5225 107.7854 108.5702 110.931 111.5583 110.5178 107.9185 107.5767 108.1922 111.0455 110.329 111.275 108.4695 107.6149 107.9871 111.0017 111.5861 110.4571 107.905 107.5407 108.2015 111.0211 110.3698 111.239 108.4772 107.6095 108.0055 122.3327 110.7585 126.9035 122.3691 110.7396 126.8838 112.0634 108.8284 103.8438 109.5641 111.6798 110.7274 112.0793 108.8473 103.8542 109.5575 111.648 110.7227 110.9134 109.4163 107.7387 110.9514 108.4742 109.272 110.9318 109.4455 107.7073 110.9842 108.4416 109.2523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 19 19 19 18 18 18 16 16 14 14 14 17 17 15 15 15 10 10 10 11 11 11 20 20 20 8 8 8 11 11 11 20 20 20 8 8 8 10 10 10 20 20 20 12 12 12 13 13 13 21 21 21 9 9 9 13 13 13 21 21 21 9 9 9 12 12 12 21 21 21 6 6 22 22 23 23 7 7 24 24 25 25 2 2 2 38 38 38 39 39 39 3 3 3 40 40 40 41 41 1 1 1 1 1 1 2 2 2 2 2 3 3 3 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 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 8 8 8 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 19 19 19 14 14 16 16 16 15 15 17 17 17 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 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 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 16 42 43 17 44 45 4 8 18 38 39 5 9 19 40 41 14 22 23 14 22 23 14 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 15 24 25 15 24 25 15 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 4 2 4 2 4 3 5 3 5 3 5 1 42 43 1 42 43 1 42 43 1 44 45 1 44 45 1 44 166.7655 -70.5121 48.1848 165.9142 -71.29 47.3815 1.678 -179.1048 79.0348 -42.2944 -160.2734 1.4077 -179.5253 79.5589 -41.785 -159.7727 57.0524 -64.568 176.8195 -68.9692 169.4104 50.7979 173.7965 52.1761 -66.4364 -67.676 52.6747 173.0914 58.846 179.1967 -60.3867 177.2501 -62.3992 58.0175 62.0196 -177.6793 -57.834 -64.0164 56.2847 176.13 177.5988 -62.1001 57.7452 56.3783 -65.1779 176.1314 -69.6222 168.8216 50.1309 173.1662 51.61 -67.0807 -68.0273 52.3732 172.7789 58.4139 178.8144 -60.7799 176.8616 -62.7379 57.6679 61.2337 -178.4446 -58.5727 -64.8233 55.4985 175.3704 176.7626 -62.9156 56.9563 -114.044 65.1289 8.4092 -172.4179 125.6253 -55.2018 -112.6937 66.3211 9.6385 -171.3467 127.0381 -53.9471 58.6245 -63.2044 176.7596 179.5293 57.7005 -62.3355 -57.4135 -179.2423 60.7217 58.7146 -63.1867 176.8024 179.6491 57.7478 -62.2631 -57.326 -179.2273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 264.21239999999983 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11.809598 3.558286 13.579461 2.203160 12.175157 2.838684 13.583027 14.543541 3.523064 1.106104 11.386545 3.587649 9.525513 5.992776 8.667317 6.598323 14.061494 2.496801 11.651664 12.397342 3.789035 2.540235 13.276494 13.000104 14.633396 14.232176 15.532971 14.732872 3.844548 4.382266 3.810133 1.783472 1.789594 0.000000 3.814436 2.122913 6.900642 2.483604 7.628101 4.783458 9.822446 4.057978 8.292235 4.515316 5.219815 10.320210 10.423533 2.612379 7.491618 1.105666 6.377301 2.165710 4.978879 5.789292 10.359085 4.376960 4.730285 8.107429 8.153254 3.697286 4.617510 5.456847 4.530926 6.022685 5.815979 10.038942 10.082409 11.424243 10.062955 11.510960 10.346296 0.000000 3.009530 2.054048 5.872009 3.769300 6.698751 5.361817 8.491200 4.442707 6.929431 4.964549 6.221328 9.115861 9.177084 3.302756 6.376430 1.101345 5.724469 2.189219 4.487675 6.175557 8.904734 4.299579 5.202770 6.663075 6.711866 4.386119 4.645596 5.962501 5.780514 7.030681 6.814116 8.993252 8.852180 10.209204 8.968771 10.266278 9.034583 1.815878 0.000000 3.815031 6.890194 2.122888 7.589017 2.481267 9.781082 4.768281 8.248157 4.054752 10.318921 10.353379 4.486055 5.209211 7.459256 2.610221 6.378124 1.105701 4.976726 2.165563 10.312625 5.774135 8.085328 8.072752 4.379406 4.730175 10.039449 10.109488 11.420962 10.007076 11.447197 10.236678 3.669539 4.579609 5.427879 4.519777 5.997627 5.823489 7.135536 6.599576 0.000000 3.008908 5.850430 2.053879 6.649581 3.769052 8.435386 5.337697 6.873373 4.440263 9.096286 9.094258 4.917121 6.204130 6.332686 3.301710 5.714126 1.101312 4.478622 2.188709 8.844277 6.150408 6.631345 6.619161 4.302419 5.212710 8.974515 8.859876 10.186967 8.901293 10.187012 8.916184 4.343175 4.584893 5.910470 5.764348 6.996655 6.817468 6.587108 6.016114 1.815828 0.000000 2.490291 2.801190 5.317925 2.708248 6.180167 5.523997 8.609154 4.278798 7.211744 5.912558 5.837779 8.808546 9.222644 2.970587 6.109648 2.180643 4.404464 1.102072 3.072762 6.382314 9.320841 4.607214 4.401915 7.098949 7.359847 5.386750 6.036862 6.955179 5.246073 6.867754 5.986127 8.340546 8.580544 9.895459 8.718493 10.248054 9.384215 2.501073 3.104674 5.064826 4.494894 0.000000 2.469304 3.441707 4.967299 4.028910 5.299105 6.691667 7.843819 5.533671 6.397874 6.717549 7.161274 8.329736 8.272493 4.153725 5.375917 2.151597 4.336730 1.105620 2.825838 7.580654 8.533693 5.663119 5.891622 6.453283 6.309509 6.058488 6.668855 7.747896 6.517067 8.112475 7.490860 7.927294 8.266552 9.415511 7.783927 9.346067 8.258272 2.495711 2.514236 4.922124 4.829970 1.800356 0.000000 2.491163 5.325264 2.801545 6.170371 2.721127 8.607794 5.534310 7.199760 4.288100 8.842375 9.200323 5.904320 5.864548 6.104143 2.978642 4.418807 2.181000 3.081452 1.102115 9.316759 6.392944 7.099140 7.319408 4.606286 4.423039 8.374365 8.637483 9.930272 8.705195 10.237896 9.327108 5.380573 6.010928 6.951262 5.265450 6.886715 6.037180 5.080825 4.515866 2.501714 3.104621 3.518966 2.680364 0.000000 2.469338 4.954218 3.441279 5.263541 4.035714 7.808464 6.687154 6.363536 5.538394 8.323799 8.212470 6.689707 7.170619 5.347034 4.157680 4.328907 2.151131 2.818202 1.105681 8.496353 7.576331 6.437984 6.250497 5.663262 5.910507 7.920856 8.285263 9.405567 7.734872 9.292374 8.165752 6.032662 6.623742 7.720374 6.522181 8.108741 7.526069 4.912793 4.828574 2.494588 2.513448 2.663642 2.849593 1.800221 0.000000 0.9750708 0.0827985 0.0814602 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= 232 232 232 232 232 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 14535 NPrTT= 71352 LenC2= 10936 LenP2D= 32864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.09D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 226 226 226 226 226 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1246.34415388112 -1246.35406925554 -0.009915374415 -1246.66777094456 -0.313701689022 -1245.60421474110 1.063556203458 -1246.74726016873 -1.143045427632 -1246.85428330655 -0.107023137813 -1246.85627674964 -0.001993443096 -1246.85637150537 -0.000094755722 -1246.85638299175 -0.000011486388 -1246.85697510372 -0.000592111965 -1246.85697583031 -0.000000726593 -1246.85697571700 0.000000113314 -1246.85697598603 -0.000000269035 -1246.85697602466 -0.000000038627 -1246.85697602547 -0.000000000808 -1246.85697602550 -0.000000000036 -1246.85697602558 -0.000000000075 -1246.85697602553 0.000000000047 -1246.85697603 18 1.242739096704e+03 -6.261575522302e+03 2.105388454230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.24160080e-04 2.13286294e-01 -1.32365492e-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 36 37 38 39 40 41 42 43 44 45 16 8 8 8 8 6 6 6 6 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 1 1 1 1 1 1 1 1 0.000112614 0.021541080 -0.001469398 0.004656448 0.019959741 0.010013770 -0.004684902 0.018609819 -0.012435827 -0.044268791 -0.052540875 -0.005952923 0.044278992 -0.051258908 0.012308687 -0.000023737 0.006987029 -0.005974216 0.000013157 0.007698892 0.005102969 0.002849350 0.014330022 -0.011012093 -0.002931584 0.015411439 0.009170819 -0.001340313 0.002056482 0.003678702 -0.005281705 -0.006353036 -0.000426577 0.001221985 0.001660009 -0.003719433 0.005330799 -0.006223450 0.001178990 0.037518381 0.043608610 0.003146918 -0.037539402 0.042817165 -0.008565979 -0.001868309 -0.002801727 0.018906326 0.001700179 -0.005219837 -0.018352168 -0.010548240 -0.020873549 0.004067849 0.010646716 -0.021371901 -0.001477902 0.000319283 -0.005846775 0.002749773 -0.000301507 -0.006132813 -0.002042195 -0.003452070 -0.006813371 0.000873841 -0.002619202 -0.001027742 0.001871205 0.003478121 -0.006828457 -0.000045194 0.002645995 -0.001235592 -0.001687100 -0.000302148 -0.005973481 0.001354306 0.005553767 0.003844288 0.002992642 -0.005642826 0.003334060 0.000024771 0.000750817 -0.000451501 0.001261941 -0.006441104 0.004559104 0.001162549 0.001661078 0.000786271 -0.007906254 0.000396542 -0.006086373 -0.000682295 -0.005553365 0.003425282 -0.003468706 0.005643674 0.003324590 -0.000436833 -0.000748712 -0.000633973 -0.001167199 0.006437310 0.004380229 -0.001732284 -0.001656861 0.001769031 0.007752646 0.001911962 -0.002422887 0.000478661 -0.000172629 -0.007212004 -0.001137006 -0.001886845 -0.002492273 -0.000258433 0.000205047 -0.007002288 0.002012833 0.001119332 0.002093716 0.002354182 0.002152875 0.001459342 0.002311976 -0.001137662 0.001924415 -0.002469898 -0.002202508 0.001222197 -0.002356446 0.052540875 0.012605653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1246.88753605602 -1246.88755434876 -0.000018292744 -1246.88755425881 0.000000089956 -1246.88755438264 -0.000000123830 -1246.88755439865 -0.000000016009 -1246.88755440066 -0.000000002010 -1246.88755440077 -0.000000000117 -1246.88755440078 -0.000000000011 -1246.88755440 8 1.241594059180e+03 -6.023879510071e+03 1.987147833505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.074679 -18.805345 -18.805285 -18.759554 -18.759541 -10.027045 -10.026997 -9.963576 -9.963498 -9.931518 -9.931458 -9.912898 -9.912748 -9.908551 -9.908482 -9.881951 -9.881908 -9.875643 -9.875482 -7.675203 -5.698708 -5.694347 -5.683570 -1.005499 -1.005464 -0.928301 -0.928242 -0.748481 -0.739331 -0.733533 -0.709581 -0.666566 -0.650017 -0.627053 -0.611156 -0.610749 -0.584299 -0.556477 -0.520827 -0.517394 -0.489984 -0.480182 -0.447560 -0.441826 -0.432133 -0.430022 -0.425884 -0.425799 -0.405899 -0.400159 -0.392885 -0.387155 -0.385345 -0.384252 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0.81424 0.71799 0.76765 0.88377 0.86330 0.90005 0.16848 0.15708 0.19592 0.51698 0.27277 0.51702 0.27231 0.51017 0.24599 0.50741 0.26857 0.51019 0.24600 0.50750 0.26891 0.51076 0.27012 0.51088 0.26919 0.51087 0.27617 0.50783 0.24222 0.51086 0.28481 0.51143 0.28122 0.51072 0.27031 0.51084 0.26852 0.51088 0.27619 0.50786 0.24195 0.51087 0.28441 0.51144 0.28118 0.50864 0.25117 0.51251 0.24528 0.50861 0.25131 0.51252 0.24537 0.50835 0.19822 0.50782 0.23501 0.50836 0.19837 0.50777 0.23539 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 36 37 38 39 40 41 42 43 44 45 S O O O O C C C C 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 H H H H H H H H 0.191532 -0.255139 -0.254986 -0.251778 -0.251571 -0.052992 -0.053384 -0.503497 -0.503025 -0.695202 -0.694099 -0.695759 -0.694716 0.275574 0.274957 -0.300040 -0.299315 -0.643720 -0.642792 0.210248 0.210666 0.243843 0.224021 0.243812 0.223589 0.219115 0.219923 0.212967 0.249953 0.204331 0.207346 0.218972 0.220643 0.212928 0.250194 0.204720 0.207379 0.240193 0.242211 0.240073 0.242109 0.293431 0.257176 0.293270 0.256838 0.00000 -4.29745832e-03 4.30162750e-01 -2.98646591e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0109 1.0934 -0.0759 1.0961 -123.6464 -124.3398 -117.0067 0.0272 -1.4511 0.2928 -1.9821 -2.6755 4.6576 0.0272 -1.4511 0.2928 -0.6534 -62.7132 -2.2124 -0.1864 98.9078 -8.6953 -0.2447 -34.3185 -3.2082 1.5120 -15105.7716 -991.8300 -1266.8006 80.9904 1353.5137 80.7844 -3.3676 1422.5727 -5.3082 -2795.2962 -2732.9356 -376.1922 5.3831 478.0108 27.5493 0 -1246.8875544 7.358E-9 6.042E-6 -1.4736669,-1.9891711,3.4628379,0.0202193,-1.0788254,0.2176992 C01 [X(C14H26O4S1)] -0.0042975 0.4301627 -0.0298647 @ 0.000005510 -0.000014948 -0.000002501 0.000012997 -0.000001499 0.000000665 0.000002599 -0.000000433 0.000001284 -0.000000404 0.000006083 -0.000000466 -0.000000623 -0.000007017 -0.000000319 0.000014654 -0.000009508 -0.000001288 0.000000402 -0.000004716 0.000002096 -0.000014066 0.000012919 -0.000000072 -0.000004333 -0.000007373 0.000015852 -0.000004511 -0.000002688 0.000008592 -0.000010986 0.000001362 0.000006719 0.000004304 0.000009465 -0.000006411 0.000004120 0.000001024 -0.000003157 -0.000008361 -0.000012735 -0.000004740 0.000002108 0.000014196 -0.000013130 0.000003212 -0.000009551 0.000006704 0.000001545 -0.000005127 -0.000005273 -0.000001396 -0.000009540 -0.000012428 -0.000021789 0.000013737 0.000001484 -0.000004349 0.000000617 0.000008441 0.000002873 0.000001335 0.000002504 0.000000051 0.000000043 0.000002791 0.000003450 -0.000002354 0.000004322 -0.000001284 0.000001895 0.000004241 -0.000002871 -0.000002243 0.000000510 -0.000001437 -0.000006119 0.000000209 0.000000355 -0.000001704 0.000007526 0.000008409 -0.000004613 0.000007246 0.000000618 0.000002525 -0.000004398 0.000005207 -0.000001285 -0.000002889 0.000004749 0.000002856 -0.000000378 -0.000000451 0.000006983 0.000003905 0.000001507 0.000004774 0.000004851 -0.000002553 0.000006985 -0.000001103 0.000000063 0.000000662 -0.000005024 -0.000003569 0.000000234 0.000004751 0.000000145 -0.000001450 -0.000002918 -0.000004039 -0.000005466 -0.000006387 0.000000962 -0.000003520 -0.000002428 -0.000002335 0.000002781 -0.000005644 0.000002922 0.000010716 0.000001906 -0.000000162 0.000005930 -0.000003137 0.000003057 0.000002559 -0.000002012 0.000002306 0.000001612 -0.000006152 0.000001395 0.000002597 -0.000004343 264.21239999999983 AuxInfo=1/0/N:10,11,12,13,16,17,18,19,8,9,6,7,14,15,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:45SOOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s6;s7;s7;s2s4s8;s3s5s9;s2;s3;s1s16;s1s17;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000250128 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H26O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.21239999999983 0 1 AuxInfo=1/0/N:10,11,12,13,16,17,18,19,8,9,6,7,14,15,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:45SOOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s6;s7;s7;s2s4s8;s3s5s9;s2;s3;s1s16;s1s17;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30548.inp" -scrdir="/scratch/" chk=000250128-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 000250128 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 32 16 16 16 16 12 12 12 12 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 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 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 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 0 0 0 0 1 1 1 1 1 1 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 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| 0.000201 0.000050 0.060465 0.025690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.440233e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1548.2500771233 250 572 250 79 79 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 45 45 45 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 0 0 0 0 0 0 0 0 0 0 264.21239999999983 AuxInfo=1/0/N:10,11,12,13,16,17,18,19,8,9,6,7,14,15,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:45SOOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s6;s7;s7;s2s4s8;s3s5s9;s2;s3;s1s16;s1s17;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.185081 0.000000 3.186903 6.295932 0.000000 4.522016 2.330881 7.609226 0.000000 4.534602 7.632672 2.331213 8.773867 0.000000 6.387635 3.503288 9.305592 3.196444 10.921722 0.000000 6.390700 9.323184 3.489530 10.912160 3.201776 12.417042 0.000000 4.934339 2.405009 7.784235 2.481870 9.453274 1.564638 10.955510 0.000000 4.947400 7.813924 2.404360 9.460068 2.481270 10.979016 1.565206 9.543076 0.000000 6.670480 3.527917 9.674398 3.693661 11.140964 1.546874 12.594170 2.572090 11.097964 0.000000 7.195023 4.421727 10.167326 3.212257 11.666839 1.546328 13.426495 2.585083 11.995155 2.556532 0.000000 6.647052 9.650774 3.500609 11.084544 3.694765 12.537184 1.547024 11.024938 2.573880 12.895701 13.493889 0.000000 7.214505 10.208724 4.414662 11.681650 3.223820 13.451009 1.546354 11.993806 2.583957 13.579346 14.385743 2.556688 0.000000 4.066120 1.404810 7.153756 1.254657 8.543860 2.575523 10.372663 1.516661 8.907469 3.050440 3.185789 10.556178 11.263418 0.000000 4.076109 7.172516 1.404757 8.539047 1.254626 10.378639 2.573416 8.896095 1.516265 10.608297 11.245742 3.042926 3.187971 8.140366 0.000000 2.828926 1.490212 5.942898 2.749018 6.857902 4.786384 8.872321 3.788865 7.336931 4.631878 5.470374 9.344662 9.565225 2.458823 6.596000 0.000000 2.829573 5.932689 1.489876 6.822117 2.750433 8.836341 4.771690 7.296093 3.788344 9.346602 9.503256 4.598274 5.463744 6.565783 2.459102 5.531760 0.000000 1.896646 2.503574 4.871605 3.224525 5.677943 5.734977 7.983651 4.492979 6.516072 5.889360 6.275954 8.343752 8.600106 3.182350 5.543154 1.528408 4.224640 0.000000 1.897129 4.867297 2.503448 5.653811 3.233263 7.963897 5.733895 6.490307 4.499331 8.356974 8.557856 5.866567 6.288924 5.523984 3.187969 4.226919 1.528307 2.826938 0.000000 6.991838 4.286582 9.733600 4.202860 11.501015 1.109961 12.775561 2.142661 11.383796 2.163799 2.163749 12.826745 13.896825 3.477245 10.865755 5.674589 9.338881 6.576133 8.607089 0.000000 6.995157 9.755281 4.272404 11.496828 4.207937 12.783715 1.109857 11.364820 2.142971 12.893455 13.882041 2.163954 2.164107 10.864548 3.475084 9.379018 5.659598 8.629263 6.575114 13.084750 0.000000 4.682078 2.385116 7.355258 3.322953 9.146972 2.200499 10.364487 1.102791 8.966935 2.855780 3.526153 10.455697 11.481444 2.139110 8.469128 3.872311 7.064447 4.607178 6.386306 2.417134 10.688540 0.000000 5.132545 3.158898 7.787389 2.775925 9.536968 2.187077 11.063123 1.106681 9.722503 3.516518 2.746168 10.981725 12.120615 2.132197 8.990481 4.437130 7.173225 4.822392 6.495909 2.497019 11.524562 1.792876 0.000000 4.683467 7.367543 2.387324 9.139801 3.322247 10.374332 2.200337 8.954728 1.102732 10.509730 11.470873 2.862114 3.524153 8.466044 2.139489 7.084622 3.873980 6.395795 4.607030 10.695736 2.413128 8.291320 9.138882 0.000000 5.170139 7.855910 3.167609 9.583264 2.769539 11.136130 2.187219 9.766007 1.106452 11.106024 12.172832 3.517254 2.739343 9.042561 2.132650 7.249763 4.446464 6.550450 4.843514 11.594177 2.501660 9.191514 10.058170 1.793707 0.000000 6.390019 3.211894 9.502302 3.185156 10.774310 2.199961 12.437190 2.893671 10.908779 1.106422 2.809263 12.814411 13.319188 2.790988 10.348382 4.022476 9.114744 5.345162 7.990118 3.095048 12.787732 3.328898 3.863558 10.416221 10.849975 0.000000 6.378778 3.367594 9.251300 4.203514 10.770864 2.207201 11.995949 2.783092 10.508883 1.105519 3.526113 12.346932 13.026600 3.302660 10.153109 4.527229 9.088539 5.836798 8.173794 2.536225 12.216939 2.624915 3.815047 9.865201 10.488990 1.788573 0.000000 7.774201 4.623950 10.770752 4.608531 12.235489 2.193907 13.656308 3.531659 12.160041 1.105356 2.814761 13.967550 14.649380 4.098884 11.699686 5.668070 10.450295 6.954410 9.456836 2.491807 13.927612 3.823697 4.356897 11.554856 12.147574 1.784551 1.790813 0.000000 6.894639 4.162939 9.954866 2.545366 11.273380 2.199012 13.244561 2.863782 11.790226 2.851330 1.103879 13.368918 14.105953 2.897791 10.959864 4.957086 9.212590 5.731639 8.143615 3.093768 13.756044 3.898506 3.098137 11.357243 11.919707 2.657012 3.856948 3.228723 0.000000 8.225055 5.328605 11.220185 4.195512 12.712171 2.191476 14.437549 3.542634 12.992148 2.779460 1.105966 14.533802 15.404929 4.182825 12.282769 6.353091 10.588734 7.265819 9.625562 2.516253 14.861412 4.363066 3.765242 12.448286 13.136084 3.112457 3.807310 2.583046 1.793109 0.000000 7.352303 4.901613 10.175012 3.533075 11.752611 2.203560 13.508704 2.835146 12.135718 3.523562 1.106063 13.450573 14.493465 3.572835 11.328529 5.979338 9.426820 6.560911 8.591657 2.501908 14.000666 3.791047 2.541484 11.605079 12.408043 3.843256 4.382409 3.812589 1.783506 1.789423 0.000000 6.370809 9.478963 3.191704 10.715700 3.188544 12.376122 2.201092 10.835687 2.899653 12.808923 13.227299 1.106558 2.807164 10.295463 2.788524 9.112259 3.992434 7.977572 5.325250 12.717197 3.095752 10.364685 10.726695 3.342557 3.864714 12.680959 12.346219 13.898214 13.048408 14.292928 13.137129 0.000000 6.335024 9.201479 3.329352 10.688165 4.196102 11.911487 2.207650 10.410174 2.783327 12.316740 12.913987 1.105475 3.526381 10.074746 3.288057 9.059742 4.480845 8.136449 5.796651 12.123745 2.539056 9.786775 10.340009 2.631610 3.817646 12.320244 11.742801 13.372145 12.869565 13.940219 12.843421 1.788494 0.000000 7.749753 10.744103 4.596676 12.174426 4.614604 13.589554 2.193291 12.077535 3.532399 13.961577 14.553296 1.105390 2.817174 11.642042 4.093547 10.449262 5.633812 9.444520 6.932821 13.848558 2.488838 11.491329 12.010859 3.826270 4.356770 13.900229 13.396827 15.027994 14.446152 15.592895 14.487506 1.784278 1.790910 0.000000 6.906849 9.984430 4.153779 11.276747 2.549822 13.255316 2.198721 11.779198 2.855477 13.437282 14.091224 2.857699 1.103873 10.966537 2.893693 9.261275 4.948946 8.175478 5.739386 13.757744 3.093528 11.359484 11.860810 3.893038 3.077373 13.122794 12.965424 14.522667 13.751165 15.130693 14.168473 2.662279 3.859919 3.242533 0.000000 8.235016 11.251823 5.311921 12.712770 4.200928 14.446161 2.191953 12.974688 3.542471 14.608293 15.386500 2.774090 1.105879 12.286928 4.179381 10.643751 6.332872 9.658829 7.267723 14.858782 2.522749 12.444671 13.063682 4.362974 3.763499 14.375445 14.043810 15.678431 15.128696 16.412622 15.460980 3.098524 3.805140 2.580297 1.793120 0.000000 7.398234 10.253353 4.910116 11.809598 3.558285 13.579461 2.203160 12.175157 2.838684 13.583027 14.543541 3.523064 1.106104 11.386545 3.587648 9.525513 5.992775 8.667316 6.598322 14.061494 2.496801 11.651663 12.397342 3.789035 2.540235 13.276494 13.000103 14.633396 14.232176 15.532970 14.732871 3.844547 4.382266 3.810133 1.783471 1.789593 0.000000 3.814436 2.122913 6.900641 2.483604 7.628101 4.783459 9.822447 4.057979 8.292236 4.515316 5.219815 10.320210 10.423533 2.612380 7.491619 1.105667 6.377301 2.165710 4.978880 5.789292 10.359086 4.376960 4.730285 8.107429 8.153254 3.697286 4.617510 5.456847 4.530926 6.022684 5.815978 10.038942 10.082409 11.424243 10.062956 11.510960 10.346296 0.000000 3.009529 2.054047 5.872008 3.769300 6.698750 5.361818 8.491200 4.442708 6.929431 4.964550 6.221328 9.115860 9.177083 3.302756 6.376430 1.101345 5.724468 2.189219 4.487674 6.175557 8.904734 4.299579 5.202770 6.663075 6.711865 4.386119 4.645596 5.962501 5.780514 7.030681 6.814115 8.993250 8.852179 10.209203 8.968770 10.266277 9.034582 1.815879 0.000000 3.815031 6.890195 2.122889 7.589017 2.481267 9.781083 4.768281 8.248158 4.054752 10.318920 10.353379 4.486055 5.209210 7.459257 2.610221 6.378124 1.105702 4.976726 2.165562 10.312624 5.774135 8.085328 8.072752 4.379405 4.730175 10.039449 10.109488 11.420962 10.007076 11.447197 10.236678 3.669539 4.579610 5.427879 4.519777 5.997627 5.823488 7.135537 6.599575 0.000000 3.008908 5.850430 2.053879 6.649581 3.769053 8.435386 5.337697 6.873372 4.440263 9.096286 9.094257 4.917121 6.204130 6.332686 3.301711 5.714125 1.101312 4.478621 2.188708 8.844276 6.150409 6.631344 6.619160 4.302419 5.212710 8.974514 8.859875 10.186967 8.901293 10.187011 8.916184 4.343175 4.584893 5.910470 5.764349 6.996655 6.817468 6.587108 6.016113 1.815829 0.000000 2.490292 2.801190 5.317925 2.708248 6.180168 5.523998 8.609154 4.278798 7.211745 5.912558 5.837779 8.808546 9.222644 2.970588 6.109649 2.180644 4.404465 1.102073 3.072762 6.382314 9.320842 4.607214 4.401915 7.098950 7.359848 5.386750 6.036861 6.955179 5.246073 6.867753 5.986126 8.340546 8.580545 9.895459 8.718494 10.248054 9.384215 2.501073 3.104674 5.064826 4.494894 0.000000 2.469303 3.441707 4.967298 4.028910 5.299105 6.691668 7.843819 5.533672 6.397873 6.717549 7.161274 8.329736 8.272492 4.153726 5.375917 2.151597 4.336729 1.105620 2.825837 7.580654 8.533693 5.663120 5.891622 6.453282 6.309508 6.058489 6.668855 7.747896 6.517068 8.112476 7.490860 7.927293 8.266551 9.415510 7.783927 9.346067 8.258271 2.495712 2.514235 4.922123 4.829969 1.800356 0.000000 2.491163 5.325264 2.801544 6.170371 2.721127 8.607795 5.534309 7.199760 4.288100 8.842375 9.200323 5.904319 5.864548 6.104143 2.978642 4.418807 2.180999 3.081452 1.102115 9.316758 6.392945 7.099140 7.319408 4.606285 4.423039 8.374365 8.637483 9.930272 8.705196 10.237896 9.327108 5.380573 6.010927 6.951261 5.265450 6.886715 6.037179 5.080826 4.515866 2.501713 3.104621 3.518966 2.680364 0.000000 2.469338 4.954217 3.441279 5.263541 4.035715 7.808464 6.687154 6.363535 5.538394 8.323799 8.212470 6.689707 7.170618 5.347034 4.157680 4.328906 2.151131 2.818202 1.105680 8.496352 7.576331 6.437983 6.250496 5.663262 5.910507 7.920855 8.285263 9.405566 7.734872 9.292373 8.165752 6.032662 6.623742 7.720373 6.522182 8.108741 7.526068 4.912793 4.828573 2.494588 2.513448 2.663642 2.849593 1.800220 0.000000 C14H26O4S 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 0 0 0 0 0 0 0 0 0 0 264.21239999999983 AuxInfo=1/0/N:10,11,12,13,16,17,18,19,8,9,6,7,14,15,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:45SOOO1O1CCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s6;s7;s7;s2s4s8;s3s5s9;s2;s3;s1s16;s1s17;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9750708 0.0827985 0.0814602 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= 14535 NPrTT= 71352 LenC2= 10936 LenP2D= 32864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.09D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 226 226 226 226 226 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1246.37790946186 -1246.29661110715 0.081298354704 -1246.63550066370 -0.338889556541 -1246.59460356428 0.040897099419 -1246.83244021032 -0.237836646041 -1246.88667404476 -0.054233834440 -1246.88725084110 -0.000576796341 -1246.88745752753 -0.000206686432 -1246.88747108400 -0.000013556469 -1246.88744328836 0.000027795640 -1246.88744104932 0.000002239041 -1246.88744391188 -0.000002862565 -1246.88744391199 -0.000000000107 -1246.88744392871 -0.000000016724 -1246.88744392923 -0.000000000514 -1246.88744392929 -0.000000000065 -1246.88744392931 -0.000000000020 -1246.88744392930 0.000000000010 -1246.88744393 18 1.241594572082e+03 -6.023880961767e+03 1.987148868633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327060. IVT= 209560 IEndB= 209560 NGot= 939524096 MDV= 447103537 LenX= 447103537 LenY= 447040596 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= 31375 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500130789. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 1.99D+02 4.25D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.54D+02 3.95D+00. 135 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 4.39D-01 5.71D-02. 135 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.40D-04 7.57D-04. 62 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 8.46D-09 7.29D-06. 3 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 6.75D-13 6.24D-08. 1 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.38D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 606 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.480 -0.220 161.515 5.602 0.165 154.965 307.150 -0.621 312.163 13.573 2.879 252.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2923S 2018-02-10T21:30:24.000+01:00 -88.07464 -18.80533 -18.80527 -18.75954 -18.75952 -10.02703 -10.02698 -9.96357 -9.96350 -9.93151 -9.93145 -9.91289 -9.91275 -9.90855 -9.90848 -9.88195 -9.88191 -9.87564 -9.87548 -7.67517 -5.69868 -5.69432 -5.68353 -1.00549 -1.00545 -0.92829 -0.92823 -0.74847 -0.73933 -0.73353 -0.70958 -0.66656 -0.65001 -0.62705 -0.61116 -0.61075 -0.58429 -0.55647 -0.52082 -0.51739 -0.48998 -0.48018 -0.44755 -0.44182 -0.43213 -0.43002 -0.42588 -0.42580 -0.40590 -0.40016 -0.39288 -0.38715 -0.38534 -0.38425 -0.37112 -0.36873 -0.36225 -0.34926 -0.34866 -0.34335 -0.33342 -0.33159 -0.32371 -0.31899 -0.31427 -0.31184 -0.30011 -0.28913 -0.28901 -0.28813 -0.28774 -0.28738 -0.28512 -0.26931 -0.25974 -0.25749 -0.22451 -0.22368 -0.18632 -0.04792 -0.04773 0.00002 0.01300 0.05267 0.06880 0.08510 0.08781 0.09063 0.09942 0.10104 0.11430 0.11546 0.11871 0.11926 0.12490 0.13016 0.13517 0.13998 0.14594 0.14761 0.14927 0.15045 0.15273 0.15524 0.15910 0.16150 0.16615 0.16938 0.18096 0.18334 0.18453 0.18623 0.19253 0.19366 0.20117 0.20439 0.20501 0.20852 0.21086 0.21979 0.22471 0.22495 0.23720 0.24740 0.26082 0.26332 0.26797 0.27037 0.28012 0.28261 0.28814 0.29962 0.30547 0.30832 0.31354 0.32293 0.32351 0.32848 0.33624 0.33741 0.34187 0.34328 0.34396 0.34982 0.35709 0.36389 0.37842 0.39760 0.40227 0.42197 0.42491 0.43835 0.44561 0.45597 0.45907 0.46321 0.47266 0.47376 0.47880 0.48565 0.48672 0.49459 0.49961 0.52345 0.52903 0.58343 0.59854 0.61825 0.64052 0.67434 0.67516 0.68582 0.70179 0.72809 0.73590 0.75222 0.76224 0.80952 0.82416 0.83132 0.84320 0.84670 0.86323 0.87712 0.88186 0.88343 0.91391 0.92022 0.95200 0.95516 0.95997 0.97225 0.97960 0.99512 1.00479 1.03204 1.03310 1.05398 1.06088 1.07126 1.08466 1.10036 1.10865 1.12136 1.12427 1.12751 1.12944 1.13717 1.14483 1.14751 1.14909 1.16081 1.16094 1.19475 1.20478 1.26268 1.26998 1.29169 1.30471 1.31550 1.31701 1.37898 1.38296 1.68929 1.69200 1.73281 1.74008 5.15844 5.16158 5.29559 7.36064 22.38971 22.39001 22.46515 22.50081 22.53812 22.53866 22.59931 22.61252 22.63177 22.63235 22.64203 22.64241 22.66030 22.66047 41.51438 41.51461 41.54488 41.54725 191.59366 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 36 37 38 39 40 41 42 43 44 45 S O O O O C C C C 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 H H H H H H H H 0.191696 -0.255207 -0.255007 -0.251835 -0.251616 -0.053379 -0.053597 -0.503406 -0.502922 -0.695118 -0.693934 -0.695723 -0.694628 0.275721 0.275062 -0.299939 -0.299306 -0.643897 -0.642937 0.210316 0.210707 0.243838 0.224001 0.243784 0.223560 0.219136 0.219934 0.212957 0.249945 0.204313 0.207324 0.218981 0.220647 0.212920 0.250183 0.204708 0.207363 0.240181 0.242205 0.240096 0.242099 0.293432 0.257204 0.293279 0.256859 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 16 17 18 19 S O O O O C C C C C C C C C C C C C C 0.191696 -0.255207 -0.255007 -0.251835 -0.251616 0.156936 0.157110 -0.035566 -0.035579 -0.043091 -0.032352 -0.043175 -0.032373 0.275721 0.275062 0.182447 0.182890 -0.093262 -0.092799 0.00000 -3.09463302e-03 4.31208069e-01 1.27236782e-02 2.36480266e+02 -2.20263879e-01 1.61515253e+02 5.60243366e+00 1.65093678e-01 1.54965460e+02 -18.2861 -11.6070 -4.3049 -0.0020 -0.0018 -0.0015 1.6384 8.3575 11.2957 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 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|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 -12.0881 -7.4839 11.1578 19.2193 24.5398 35.1668 44.8125 56.1018 72.6085 77.3118 108.5286 144.5005 146.6082 151.5809 169.7493 215.9519 216.6186 221.0747 237.5657 243.4876 249.1464 275.9979 280.3389 333.7291 337.6424 354.0674 356.0764 402.4718 407.8545 434.9502 438.2880 503.5791 506.0813 573.3150 574.5064 632.3365 640.9177 715.1135 718.4070 767.1023 771.2012 785.7940 786.3547 871.6275 872.6921 894.4537 896.1480 922.7565 924.5755 933.6707 937.4759 962.8542 963.9773 965.9008 966.3276 1001.7934 1008.2884 1046.9467 1054.3734 1065.9496 1069.8966 1104.5751 1105.3667 1159.0706 1161.4134 1180.1995 1183.0440 1191.0673 1192.1593 1222.5083 1238.5839 1240.1951 1246.4485 1272.8147 1274.7344 1291.0253 1316.6786 1327.5561 1327.6200 1349.5282 1349.6959 1366.7376 1367.3025 1382.6640 1383.4712 1400.4498 1401.7643 1435.6822 1437.3606 1440.8954 1447.3743 1448.3778 1450.4523 1465.1200 1465.2155 1471.5433 1472.9724 1483.7957 1484.3566 1487.3261 1489.9009 1633.6265 1633.8806 2970.5338 2971.4007 2973.6665 2974.6558 2979.2949 2980.0876 3007.5456 3008.8670 3009.7844 3010.9326 3021.0479 3021.2013 3067.7170 3068.0651 3069.7990 3069.8620 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