Gaussian 09 GINC-KIMIK2124 CBGUSER 000069651 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.10459999999995 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:32OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s5;s6;s6;s6;s1s3;s2s4s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4271.inp" -scrdir="/scratch/" chk=000069651.chk nprocshared=8 mem=31GB #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 000069651 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 5 13 6 14 13 14 7 8 9 10 11 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 14 1.428 1.3497 1.4308 1.3483 1.2157 1.2159 1.5281 1.5271 1.528 1.5279 1.5271 1.528 1.0963 1.0965 1.093 1.0962 1.096 1.0949 1.0929 1.0964 1.0963 1.0963 1.0965 1.0931 1.0961 1.0961 1.0949 1.0929 1.0964 1.0963 1.5133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 1 7 7 8 2 2 2 10 10 11 5 5 5 15 15 16 5 5 5 18 18 19 5 5 5 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 1 1 3 2 2 4 1 2 5 5 5 5 5 5 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 14 14 14 13 14 7 8 9 8 9 9 10 11 12 11 12 12 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 3 14 14 4 13 13 115.3801 115.2881 108.5568 107.5373 108.5685 110.5996 110.8835 110.5888 108.5558 107.535 108.5617 110.6027 110.8902 110.5887 110.9575 110.4564 114.3755 107.8461 107.1053 105.7633 110.7559 110.758 111.8754 106.3881 108.4346 108.4332 114.3674 110.4845 110.905 105.8763 107.006 107.8709 110.9649 110.4595 114.38 107.8481 107.0947 105.7559 110.7516 110.7463 111.87 106.3916 108.4417 108.4451 114.3607 110.4864 110.9031 105.8702 107.0255 107.8643 128.8404 108.6687 122.4909 128.9363 108.5737 122.49 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 5 5 14 14 14 6 6 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 11 1 1 3 3 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 13 13 13 13 5 5 5 13 13 6 6 6 14 14 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 7 8 9 3 14 10 11 12 4 13 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 4 2 4 59.9976 179.6876 -60.6287 0.0043 -179.9631 59.9978 179.6896 -60.632 0.003 179.9996 45.9508 165.4974 -75.3368 -71.8074 47.7391 166.905 165.1338 -75.3197 43.8461 58.8629 -58.9325 179.9654 177.2441 59.4487 -61.6535 -59.5263 -177.3216 61.5762 74.4138 -166.2593 -46.6974 -44.7621 74.5647 -165.8734 -167.8271 -48.5003 71.0616 45.9475 165.5034 -75.335 -71.809 47.7468 166.9085 165.1254 -75.3187 43.8429 58.8506 -58.9391 179.9555 177.2308 59.4411 -61.6643 -59.5289 -177.3186 61.576 74.431 -166.2532 -46.6996 -44.7434 74.5724 -165.874 -167.817 -48.5012 71.0524 179.9731 -0.0301 0.0032 -180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6645 LenP2D= 21754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.26D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00389 0.00395 0.00396 0.00405 0.00407 0.00591 0.01292 0.01322 0.02351 0.02385 0.03453 0.03895 0.05286 0.05514 0.05522 0.05525 0.05541 0.05637 0.05642 0.05700 0.05701 0.05720 0.05785 0.05801 0.05824 0.06021 0.06109 0.06866 0.07354 0.07450 0.14081 0.15817 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16010 0.16011 0.16018 0.16154 0.16426 0.16568 0.16890 0.17011 0.21250 0.24997 0.25000 0.25112 0.25484 0.26952 0.28371 0.29608 0.29620 0.29648 0.29690 0.30027 0.31935 0.34015 0.34074 0.34077 0.34082 0.34094 0.34099 0.34099 0.34110 0.34119 0.34122 0.34125 0.34213 0.34256 0.34368 0.34467 0.34473 0.34484 0.34902 0.39491 0.41159 0.55290 0.59394 0.94095 0.97292 RFO step: Lambda=-1.47899255D-07. 1 2 0.00090208 0.00000076 0.00000047 0.00000030 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 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 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 2.90423 2.59752 2.90422 2.59750 2.36301 2.36301 2.91229 2.90390 2.91233 2.91228 2.90392 2.91229 2.08673 2.08886 2.08121 2.08471 2.08471 2.08777 2.08122 2.08887 2.08672 2.08672 2.08887 2.08121 2.08471 2.08471 2.08777 2.08125 2.08886 2.08672 2.93932 2.11084 2.11054 1.90112 1.77414 1.90110 1.95257 1.97086 1.95258 1.90110 1.77419 1.90088 1.95266 1.97084 1.95270 1.92857 1.90345 1.94474 1.88628 1.90457 1.89500 1.93051 1.93053 1.91704 1.88962 1.89768 1.89770 1.94472 1.90353 1.92859 1.89490 1.90456 1.88631 1.92857 1.90345 1.94474 1.88629 1.90455 1.89502 1.93052 1.93054 1.91704 1.88961 1.89768 1.89769 1.94469 1.90352 1.92861 1.89491 1.90456 1.88633 2.21662 1.89527 2.17129 2.21654 1.89529 2.17135 1.07769 3.14101 -1.07886 0.00007 -3.14147 1.07814 3.14157 -1.07823 -0.00003 -3.14069 0.94745 3.01848 -1.17305 -0.99989 1.07115 -3.12039 3.06189 -1.15026 0.94140 1.04623 -1.04727 3.14106 3.07224 0.97874 -1.11612 -0.97975 -3.07324 1.11509 1.17221 -3.01940 -0.94828 -0.94224 1.14933 -3.06273 3.11954 -1.07207 0.99905 0.94753 3.01857 -1.17294 -0.99990 1.07114 -3.12037 3.06166 -1.15048 0.94120 1.04609 -1.04741 3.14092 3.07213 0.97863 -1.11623 -0.97972 -3.07321 1.11511 1.17191 -3.01972 -0.94856 -0.94235 1.14921 -3.06282 3.11924 -1.07239 0.99877 -3.13965 0.00284 0.00199 -3.13870 -0.00005 -0.00009 -0.00001 -0.00006 0.00002 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0.00006 0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00004 -0.00009 0.00017 -0.00029 0.00021 0.00019 0.00020 0.00029 0.00026 0.00028 0.00027 0.00024 0.00026 -0.00006 -0.00008 -0.00007 -0.00005 -0.00007 -0.00006 -0.00003 -0.00005 -0.00004 -0.00028 -0.00028 -0.00030 -0.00036 -0.00036 -0.00038 -0.00038 -0.00038 -0.00040 0.00017 0.00014 0.00015 0.00026 0.00024 0.00025 0.00028 0.00025 0.00027 -0.00004 -0.00007 -0.00006 -0.00004 -0.00006 -0.00005 -0.00004 -0.00006 -0.00006 -0.00024 -0.00024 -0.00027 -0.00036 -0.00036 -0.00038 -0.00034 -0.00035 -0.00037 0.00020 -0.00025 0.00025 -0.00020 0.00000 -0.00021 0.00006 -0.00018 0.00008 0.00008 0.00001 -0.00001 -0.00002 0.00001 -0.00005 0.00006 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 0.00001 0.00033 -0.00016 0.00020 -0.00009 -0.00009 -0.00020 0.00013 0.00006 0.00015 -0.00013 -0.00019 0.00017 0.00002 0.00011 -0.00003 -0.00005 0.00000 -0.00010 -0.00002 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-0.00025 -0.00042 -0.00050 -0.00031 0.00033 0.00022 0.00028 0.00009 -0.00001 0.00004 0.00024 0.00014 0.00019 0.00108 0.00132 0.00118 0.00093 0.00117 0.00103 0.00084 0.00108 0.00094 0.00070 -0.00015 0.00078 -0.00007 2.90414 2.59737 2.90422 2.59739 2.36305 2.36305 2.91234 2.90386 2.91234 2.91233 2.90384 2.91238 2.08673 2.08880 2.08116 2.08470 2.08470 2.08771 2.08119 2.08879 2.08672 2.08673 2.08879 2.08117 2.08470 2.08470 2.08771 2.08117 2.08880 2.08672 2.93941 2.11054 2.11067 1.90108 1.77396 1.90092 1.95270 1.97093 1.95273 1.90103 1.77390 1.90111 1.95267 1.97097 1.95266 1.92853 1.90341 1.94466 1.88626 1.90452 1.89524 1.93052 1.93052 1.91689 1.88970 1.89772 1.89773 1.94464 1.90345 1.92857 1.89516 1.90451 1.88629 1.92854 1.90341 1.94466 1.88626 1.90452 1.89523 1.93051 1.93051 1.91689 1.88971 1.89772 1.89774 1.94466 1.90346 1.92856 1.89515 1.90452 1.88627 2.21669 1.89526 2.17124 2.21674 1.89523 2.17122 1.07831 -3.14152 -1.07819 0.00032 -3.14114 1.07759 3.14086 -1.07904 -0.00004 -3.14159 0.94696 3.01793 -1.17338 -1.00021 1.07076 -3.12055 3.06119 -1.15103 0.94085 1.04635 -1.04724 3.14114 3.07227 0.97867 -1.11613 -0.97938 -3.07298 1.11541 1.17291 -3.01848 -0.94744 -0.94141 1.15038 -3.06176 3.12001 -1.07139 0.99966 0.94679 3.01775 -1.17357 -1.00026 1.07070 -3.12062 3.06125 -1.15098 0.94089 1.04641 -1.04719 3.14120 3.07222 0.97862 -1.11618 -0.97947 -3.07308 1.11531 1.17299 -3.01840 -0.94738 -0.94142 1.15037 -3.06179 3.12008 -1.07131 0.99971 -3.13895 0.00269 0.00278 -3.13877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000021 0.004224 0.000902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.313260e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 5 13 6 14 13 14 7 8 9 10 11 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 14 1.5369 1.3745 1.5368 1.3745 1.2505 1.2504 1.5411 1.5367 1.5411 1.5411 1.5367 1.5411 1.1042 1.1054 1.1013 1.1032 1.1032 1.1048 1.1013 1.1054 1.1042 1.1042 1.1054 1.1013 1.1032 1.1032 1.1048 1.1013 1.1054 1.1042 1.5554 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 1 1 1 7 7 8 2 2 2 10 10 11 5 5 5 15 15 16 5 5 5 18 18 19 5 5 5 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 1 1 3 2 2 4 1 2 5 5 5 5 5 5 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 14 14 14 13 14 7 8 9 8 9 9 10 11 12 11 12 12 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 3 14 14 4 13 13 120.9422 120.9253 108.9262 101.6506 108.925 111.8741 112.9221 111.8744 108.925 101.6536 108.9124 111.879 112.9207 111.8813 110.4992 109.0597 111.4255 108.0761 109.1236 108.5754 110.6104 110.6112 109.8381 108.267 108.7293 108.73 111.4244 109.0642 110.5002 108.5698 109.1235 108.0773 110.4991 109.0597 111.4252 108.0763 109.1226 108.5766 110.6105 110.6118 109.8381 108.2666 108.7292 108.7298 111.4225 109.0638 110.501 108.5702 109.1232 108.0788 127.0032 108.5909 124.4059 126.9985 108.5924 124.409 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 5 5 14 14 14 6 6 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 11 1 1 3 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 13 13 13 5 5 5 13 13 6 6 6 14 14 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 7 8 9 3 14 10 11 12 4 13 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 4 2 61.7474 -180.0333 -61.8142 0.004 -179.9932 61.773 179.9988 -61.778 -0.0015 -179.9485 54.2847 172.9464 -67.2107 -57.2896 61.3721 -178.7849 175.4333 -65.9049 53.938 59.9448 -60.0039 179.9697 176.0261 56.0774 -63.9489 -56.1353 -176.0839 63.8897 67.1628 -172.999 -54.3323 -53.9866 65.8516 -175.4817 178.7366 -61.4252 57.2414 54.2896 172.9516 -67.2042 -57.2902 61.3718 -178.784 175.4205 -65.9176 53.9266 59.9364 -60.0122 179.9613 176.0201 56.0715 -63.955 -56.1336 -176.0822 63.8914 67.1455 -173.0172 -54.3485 -53.9926 65.8447 -175.4866 178.7193 -61.4434 57.2253 -179.8885 0.1628 0.1143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:32OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s5;s6;s6;s6;s1s3;s2s4s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.489515 0.000000 2.314676 2.608035 0.000000 2.610746 2.314451 3.486478 0.000000 1.428044 4.669646 2.745783 4.038606 0.000000 4.672088 1.430795 4.038642 2.745723 5.961859 0.000000 2.400687 4.983339 2.821232 4.758811 1.528088 6.321478 0.000000 2.384469 5.872327 4.239211 4.712405 1.527125 7.038423 2.511820 0.000000 2.400788 4.990625 2.832680 4.759380 1.527998 6.327641 2.516840 2.511582 0.000000 4.986082 2.402729 4.759022 2.821167 6.321624 1.527924 6.538675 7.230178 7.009086 0.000000 5.874441 2.386626 4.712306 4.239136 7.038344 1.527142 7.229950 8.258204 7.241106 2.511745 0.000000 4.992869 2.402915 4.759086 2.832661 6.327378 1.528041 7.008761 7.240977 6.544278 2.516841 2.511630 0.000000 1.349731 2.325447 1.215670 2.396890 2.348064 3.661108 2.834323 3.639174 2.840458 4.200194 4.690477 4.203834 0.000000 2.327971 1.348278 2.396730 1.215869 3.661087 2.348008 4.199905 4.690614 4.204109 2.834292 3.638994 2.840459 1.513293 0.000000 2.567613 4.926107 3.209159 4.535120 2.176055 6.149678 1.096270 2.866523 3.462224 6.112667 7.112890 6.942679 3.008469 4.108807 0.000000 3.343367 6.067071 3.795158 5.796459 2.169915 7.415097 1.096493 2.668195 2.895177 7.622166 8.297734 8.082498 3.894437 5.282273 1.772250 0.000000 2.839757 4.659010 2.283658 4.956130 2.215470 6.046556 1.092991 3.484178 2.710918 6.398665 6.753976 6.860706 2.751432 4.156261 1.761050 1.745875 0.000000 2.639066 6.010122 4.656905 4.626473 2.172609 7.075812 3.470458 1.096184 2.761607 7.337928 8.363073 7.043705 3.921458 4.772967 3.835691 3.709939 4.346394 0.000000 2.639577 6.006645 4.652293 4.627116 2.172511 7.072856 2.761213 1.096018 3.470150 7.029565 8.357125 7.349699 3.918872 4.771216 2.681491 2.958333 3.820564 1.755229 0.000000 3.353871 6.798808 4.901608 5.784479 2.185587 8.025152 2.795081 1.094868 2.794203 8.251034 9.181898 8.260827 4.502391 5.681732 3.296267 2.502889 3.745816 1.777470 1.777320 0.000000 2.832350 4.654315 2.289107 4.944650 2.215246 6.039904 2.716581 3.485314 1.092933 6.854047 6.753317 6.384776 2.747354 4.148276 3.688440 3.176035 2.451482 3.818995 4.346952 3.750621 0.000000 3.344929 6.071808 3.799308 5.799309 2.170126 7.419963 2.889051 2.673759 1.096406 8.081243 8.305969 7.629671 3.897703 5.285975 3.915155 2.845707 3.156742 2.968865 3.713742 2.507030 1.747062 0.000000 2.571985 4.950028 3.236954 4.543323 2.175309 6.171571 3.463179 2.859206 1.096260 6.953374 7.144382 6.132737 3.027573 4.125607 4.286548 3.917913 3.689164 2.672990 3.830195 3.285852 1.759867 1.772451 0.000000 4.928710 2.568994 4.535556 3.209009 6.149935 2.175992 6.112757 7.113165 6.943100 1.096256 2.866558 3.462251 4.109266 3.008372 5.589324 7.167392 5.915958 7.382744 6.852528 8.078078 6.738119 7.976300 7.059167 0.000000 6.069806 3.345713 5.796664 3.795068 7.415219 2.169799 7.622170 8.297932 8.082797 1.096479 2.668218 2.895209 5.282528 3.894405 7.167320 8.702314 7.460803 8.373094 8.067243 9.328326 7.906119 9.160513 7.990243 1.772250 0.000000 4.661896 2.841454 4.956422 2.283639 6.046739 2.215446 6.398708 6.754238 6.861101 1.093082 3.484231 2.711013 4.156676 2.751570 5.915860 7.460826 6.443179 6.784241 6.462534 7.812523 6.878528 7.913497 6.748843 1.760990 1.745851 0.000000 6.011626 2.640388 4.625916 4.656624 7.075357 2.172481 7.337315 8.362713 7.043492 3.470209 1.096067 2.761555 4.772362 3.921007 7.382091 8.372527 6.783586 8.427477 8.601225 9.235010 6.461267 8.078456 6.890358 3.835517 3.709849 4.346277 0.000000 6.008518 2.641017 4.627072 4.652044 7.072742 2.172430 7.029253 8.357042 7.349808 2.760975 1.096088 3.470171 4.771072 3.918505 6.852159 8.066959 6.462235 8.601517 8.413296 9.229828 6.789439 8.380186 7.414859 2.681323 2.958239 3.820432 1.755230 0.000000 6.801056 3.356260 5.784379 4.901521 8.025065 2.185535 8.250848 9.181898 8.260911 2.795057 1.094868 2.794162 5.681611 4.502235 8.077871 9.328167 7.812306 9.235346 9.229932 10.139726 7.810001 9.336034 8.107364 3.296382 2.502976 3.745885 1.777455 1.777509 0.000000 4.656791 2.834074 4.944538 2.289178 6.039796 2.215207 6.853862 6.753348 6.384997 2.716435 3.485299 1.092936 4.148215 2.747556 6.737768 7.905956 6.878269 6.461661 6.789419 7.810087 6.410364 7.450661 5.910433 3.688301 3.175832 2.451386 3.818933 4.346862 3.750483 0.000000 6.074164 3.347377 5.799066 3.799382 7.419758 2.170218 8.081009 8.305904 7.629670 2.889204 2.673858 1.096446 5.285778 3.897777 7.976007 9.160297 7.913186 8.078705 8.380175 9.336006 7.450425 8.711986 7.189805 3.915334 2.845907 3.156983 2.968892 3.713875 2.507029 1.747026 0.000000 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6.381692 3.461549 6.049576 4.034726 7.857178 2.170133 8.139128 8.554130 8.554908 1.105381 2.796723 2.856131 5.533968 4.115198 7.800126 9.242288 7.864889 8.537689 8.250730 9.624585 8.294427 9.628688 8.521434 1.788491 0.000000 4.903070 2.823523 5.107307 2.469168 6.396854 2.197258 6.773308 6.925337 7.245769 1.101330 3.512609 2.796801 4.316191 2.869588 6.376438 7.864364 6.685058 6.897190 6.555356 8.006796 7.163422 8.295063 7.203513 1.796965 1.791772 0.000000 5.988190 2.602273 4.533673 4.718977 7.183340 2.184474 7.525824 8.348423 7.212805 3.507746 1.103182 2.777132 4.704692 3.919007 7.694667 8.538758 6.898499 8.327652 8.518789 9.285069 6.554438 8.249731 7.169604 3.783790 3.817591 4.356088 0.000000 5.989342 2.602975 4.533100 4.719286 7.184377 2.184490 7.214956 8.349875 7.525236 2.776628 1.103182 3.507812 4.705084 3.919608 7.172052 8.252046 6.556934 8.518960 8.330594 9.286574 6.896858 8.537908 7.694171 2.556132 3.121504 3.791374 1.787998 0.000000 6.935219 3.378089 5.796132 5.108459 8.277376 2.175843 8.557219 9.304429 8.556125 2.828401 1.104799 2.827919 5.743788 4.623388 8.516735 9.625477 8.008052 9.284700 9.286047 10.310869 8.006248 9.624223 8.515703 3.175951 2.623765 3.835488 1.794517 1.794523 0.000000 4.901288 2.822758 5.108295 2.468459 6.395439 2.197239 7.244031 6.923052 6.773361 2.797251 3.512619 1.101348 4.315826 2.868614 7.200242 8.293405 7.162937 6.552565 6.894850 8.004528 6.685053 7.864503 6.377563 3.798665 3.187558 2.573094 3.791467 4.356101 3.835410 0.000000 6.380714 3.461501 6.051431 4.034046 7.856588 2.170186 8.554512 8.552555 8.139555 2.855589 2.797414 1.105380 5.534339 4.114806 8.519657 9.628449 8.295391 8.248265 8.536287 9.623051 7.865356 9.242763 7.801205 3.866196 2.699081 3.185928 3.123253 3.817905 2.623927 1.791715 0.000000 5.336534 2.704803 4.838734 3.547995 6.689533 2.187782 7.502471 7.504044 6.715864 3.521756 2.785519 1.104245 4.440205 3.308817 7.674056 8.521509 7.203962 7.168800 7.693231 8.515156 6.378564 7.801567 6.320658 4.353060 3.866333 3.798689 2.556157 3.783808 3.174438 1.796985 1.788516 0.000000 1.5696767 0.3016551 0.2861320 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6558 LenP2D= 21389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.92D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -691.400110757812 -691.555638030845 -0.155527273033 -691.674404241240 -0.118766210395 -690.909694839997 0.764709401243 -691.801888910287 -0.892194070290 -691.858485586282 -0.056596675994 -691.872370369264 -0.013884782983 -691.872907283085 -0.000536913821 -691.872919218299 -0.000011935213 -691.873109104085 -0.000189885787 -691.873109072575 0.000000031510 -691.873109339612 -0.000000267037 -691.873109542603 -0.000000202991 -691.873109590318 -0.000000047716 -691.873109591711 -0.000000001392 -691.873109591747 -0.000000000036 -691.873109591774 -0.000000000027 -691.873109591769 0.000000000005 -691.873109592 18 6.897620832419e+02 -3.599081032042e+03 1.226775209852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 4160749568 MDV= 4039321887 LenX= 4039321887 LenY= 4039290470 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.21395052e-03 8.50487880e-04 5.00109819e-04 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017031812 -0.023211214 0.000104426 -0.014416681 0.023037687 0.000082770 -0.007346219 0.051482537 0.000161270 0.007366872 -0.051257654 0.000141498 -0.042008385 0.020935454 -0.000061460 0.041030805 -0.020434194 0.000022963 -0.009451120 0.007669612 -0.012838001 0.006005513 -0.009397703 0.000058061 -0.008891508 0.007230865 0.012939853 0.009237399 -0.007702296 -0.012852185 -0.006200124 0.009397118 -0.000039630 0.008718031 -0.007124333 0.012900159 0.026370178 -0.028733874 -0.000032298 -0.027508044 0.027981054 0.000050491 0.000341462 -0.005087653 -0.004834608 -0.006364818 -0.002325812 -0.000504305 0.004139326 0.002526652 0.003815960 0.000683596 -0.002083858 0.005829277 0.000719048 -0.002066098 -0.005946088 -0.003393923 0.004156209 0.000022557 0.004102543 0.002741384 -0.003916194 -0.006340030 -0.002126686 0.000362381 0.000177306 -0.005225801 0.004817199 -0.000327786 0.005088218 -0.004852590 0.006382427 0.002356458 -0.000486438 -0.004121112 -0.002467910 0.003827037 -0.000677437 0.002137578 0.005883441 -0.000677616 0.002050625 -0.005904896 0.003382915 -0.004158101 0.000017014 -0.004117704 -0.002725451 -0.003895202 0.006327670 0.002160344 0.000330029 -0.000174398 0.005176844 0.004797511 0.051482537 0.013124603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.903037988644 -691.903077721311 -0.000039732667 -691.903077851443 -0.000000130132 -691.903077942935 -0.000000091491 -691.903078020954 -0.000000078019 -691.903078032666 -0.000000011712 -691.903078032839 -0.000000000173 -691.903078032845 -0.000000000006 -691.903078032871 -0.000000000026 -691.903078033 9 6.885797846352e+02 -3.532924759253e+03 1.194663493050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 4160749568 MDV= 4039321887 LenX= 4039321887 LenY= 4039290470 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= 15576 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 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 -18.805993 -18.805988 -18.766088 -18.766086 -10.037227 -10.037181 -9.980066 -9.980055 -9.890575 -9.890573 -9.890445 -9.890426 -9.890423 -9.890412 -1.019981 -0.996882 -0.942273 -0.927952 -0.747327 -0.742288 -0.631328 -0.630674 -0.630595 -0.630097 -0.625169 -0.563014 -0.499098 -0.459473 -0.451374 -0.428387 -0.414043 -0.412493 -0.409966 -0.406324 -0.395975 -0.392340 -0.371912 -0.371808 -0.364599 -0.349966 -0.346818 -0.344436 -0.335094 -0.326284 -0.325006 -0.314661 -0.311668 -0.309371 -0.308730 -0.297578 -0.286429 -0.263717 -0.255905 -0.255773 -0.208178 -0.099512 0.016016 0.029560 0.056708 0.080297 0.083747 0.110295 0.112464 0.117290 0.118348 0.118785 0.118861 0.137274 0.152812 0.154249 0.155801 0.159194 0.159255 0.167985 0.168460 0.168470 0.175120 0.179023 0.195808 0.196395 0.198173 0.203473 0.205845 0.226601 0.237547 0.237713 0.263643 0.265371 0.265701 0.275734 0.276218 0.277874 0.283115 0.286632 0.304639 0.312509 0.320328 0.333621 0.365647 0.366456 0.368674 0.370366 0.370880 0.374960 0.377622 0.380668 0.400801 0.418099 0.429267 0.477876 0.482314 0.498871 0.500204 0.502767 0.514327 0.521531 0.547524 0.549191 0.616919 0.628401 0.707561 0.742115 0.761124 0.774777 0.802023 0.816907 0.839427 0.869437 0.876457 0.893387 0.894601 0.941420 0.945463 0.945502 0.966821 0.973399 0.997034 1.027413 1.057998 1.058450 1.073016 1.087147 1.101517 1.116240 1.129570 1.134340 1.139015 1.158326 1.161350 1.168584 1.209250 1.212795 1.224198 1.242998 1.250126 1.250287 1.282625 1.293365 1.651412 1.720098 1.749150 1.806967 22.310066 22.472588 22.483864 22.555858 22.619127 22.620237 22.625354 22.626304 22.639428 22.639754 41.519050 41.536046 41.540209 41.563688 29.114867 29.115334 29.116618 29.116635 15.958940 15.954040 15.962643 15.962645 15.955384 15.955371 15.955575 15.955443 15.956056 15.956180 2.435697 2.571775 2.749384 2.861143 1.537118 1.513067 1.531812 1.347494 1.348478 1.367129 1.664208 1.795663 1.644079 1.558637 1.570579 1.396686 2.075998 1.733962 1.177213 1.471971 1.104681 1.420919 1.335210 1.310548 1.556681 1.129029 1.079532 1.179323 1.347754 1.071813 1.145374 1.529862 1.299832 1.415787 1.376414 1.886398 2.169983 2.259191 2.310791 2.383758 2.589188 2.353370 2.476236 2.501670 2.322990 1.122966 1.073847 1.217867 1.125204 1.113191 1.191307 1.249021 1.148494 2.122844 1.091234 1.432763 1.120138 1.110299 0.882578 0.848287 0.791645 0.963172 1.213537 1.586062 1.797381 1.261086 1.272031 1.302638 1.567551 2.406212 1.472182 1.472745 2.257920 1.428907 2.001346 1.209855 1.220372 1.290129 1.050448 2.157429 1.121738 1.138336 1.104238 1.999419 1.349171 1.609943 2.316198 1.761030 2.035635 2.402610 1.213051 2.220769 2.594269 2.952603 1.924293 2.562522 1.868875 1.966588 2.310402 2.115670 2.013171 3.311569 1.723386 1.985117 2.392232 2.183565 2.506319 2.750839 2.815866 2.542292 2.558385 2.802196 2.993984 2.860503 2.772853 2.919542 2.741092 3.155154 3.061932 3.035163 2.968110 2.960979 2.689371 2.716232 2.750104 2.596680 2.624647 2.837576 2.823725 2.646477 2.579900 2.587221 2.712090 2.694715 2.615922 2.642757 3.026856 3.101479 2.924256 2.552655 2.552239 2.966222 2.871316 2.803522 5.157315 5.204600 5.279994 5.407831 57.415894 57.414858 57.418834 57.387689 57.398584 57.398556 57.367049 57.367621 57.397931 57.398922 105.844138 105.845482 105.848099 105.839752 6.885797846352D+02 PT1392.900S 2017-06-10T18:12:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.214169 -0.214133 -0.174684 -0.175143 0.350575 0.350366 -0.757995 -0.725461 -0.757647 -0.757778 -0.725334 -0.757336 0.142207 0.143046 0.228175 0.225294 0.276386 0.231637 0.231793 0.213402 0.276227 0.225163 0.228279 0.228288 0.225364 0.276503 0.231754 0.231826 0.213494 0.276340 0.225203 0.228356 0.00000 -10.03718 -9.98007 -9.98005 -9.89057 -9.89057 -9.89045 -9.89043 -9.89042 -9.89041 -1.01998 -0.99688 -0.94227 -0.92795 -0.74733 -0.74229 -0.63133 -0.63067 -0.63060 -0.63010 -0.62517 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|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 1.13243 0.85921 0.95271 0.90966 0.98315 1.19509 1.22838 0.16609 0.36458 0.46480 1.13243 0.85921 0.95272 0.90967 0.98316 1.19507 1.22838 0.16607 0.36457 0.46479 1.13255 0.85911 0.97899 0.85529 1.31977 1.04890 1.00201 0.43025 0.20717 0.37365 1.13255 0.85911 0.97898 0.85529 1.31978 1.04890 1.00201 0.43024 0.20719 0.37367 1.17464 0.81392 0.75850 0.44619 0.64493 0.89724 0.90996 0.02338 -0.00620 0.00346 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0.26496 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.256103 -0.256069 -0.207682 -0.207719 0.333980 0.333995 -0.709411 -0.695413 -0.709386 -0.709429 -0.695451 -0.709455 0.161187 0.161310 0.226320 0.214934 0.265480 0.233700 0.233691 0.201960 0.265447 0.214946 0.226308 0.226327 0.214940 0.265477 0.233700 0.233688 0.201970 0.265532 0.214935 0.226290 0.00000 -3.49037615e-04 -3.20925334e-04 1.33482606e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0009 -0.0008 0.0034 0.0036 -60.4109 -94.8904 -81.9349 -0.5071 -0.0018 0.0049 18.6678 -15.8117 -2.8561 -0.5071 -0.0018 0.0049 -0.0415 -0.0203 0.0997 -0.0117 -0.0037 0.0259 -0.0131 -0.0032 0.0590 -0.0128 -3976.0310 -651.5575 -434.4140 10.5496 -0.0824 51.9782 0.0559 -0.0650 0.0402 -835.5359 -802.0298 -172.9756 0.0188 -0.0252 22.2128 0 -691.903078 4.782E-9 3.253E-5 13.8790889,-11.7556174,-2.1234716,-0.3770322,-0.0013724,0.0036157 C01 [X(C10H18O4)] -0.000349 -0.0003209 0.0013348 @ 0.000044909 -0.000017747 0.000007152 -0.000046792 0.000021624 0.000005840 0.000020523 0.000024066 -0.000000023 -0.000045920 -0.000034100 0.000026998 -0.000039696 0.000023645 -0.000006087 0.000026188 -0.000019531 0.000021517 -0.000020572 0.000071611 -0.000026716 0.000020649 -0.000038629 0.000001033 -0.000002512 0.000065287 0.000020205 0.000020295 -0.000062703 -0.000032229 -0.000021685 0.000024944 0.000001231 0.000038289 -0.000078650 0.000032301 -0.000127256 -0.000050007 0.000041905 0.000110875 0.000060414 -0.000092775 0.000003462 0.000003680 0.000002060 0.000024099 -0.000032896 0.000003169 0.000008994 -0.000032857 0.000003802 -0.000001928 0.000010589 -0.000002039 0.000000202 0.000011668 0.000003427 0.000026745 0.000012267 -0.000000582 0.000012016 -0.000028456 -0.000005145 0.000025169 -0.000037702 -0.000006656 0.000006130 0.000005477 -0.000002014 -0.000001941 -0.000002011 0.000000632 -0.000026193 0.000031773 0.000003071 -0.000003801 0.000032343 0.000004558 0.000001528 -0.000013293 -0.000001477 -0.000001542 -0.000012606 0.000001352 -0.000027640 -0.000013005 -0.000000889 0.000002737 0.000040425 -0.000002915 -0.000021527 0.000037700 -0.000000160 -0.000003809 -0.000003322 -0.000000546 184.10459999999995 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:32OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s5;s6;s6;s6;s1s3;s2s4s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000069651 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:32OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s5;s6;s6;s6;s1s3;s2s4s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18292.inp" -scrdir="/scratch/" chk=000069651-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 000069651 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000130 0.000041 0.006997 0.002199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.549727e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 957.7784355327 176 408 176 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 184.10459999999995 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:32OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s5;s6;s6;s6;s1s3;s2s4s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.564175 0.000000 2.349888 2.713817 0.000000 2.713848 2.349827 3.615255 0.000000 1.536851 4.907167 2.934799 4.244158 0.000000 4.906958 1.536845 4.244154 2.934333 6.338690 0.000000 2.504674 5.304249 3.087924 5.004265 1.541120 6.765283 0.000000 2.382672 5.942348 4.371796 4.696802 1.536678 7.236197 2.549719 0.000000 2.504671 5.303658 3.088987 5.005814 1.541139 6.765081 2.569096 2.549739 0.000000 5.303783 2.504646 5.003822 3.087720 6.764962 1.541115 7.035447 7.495947 7.490139 0.000000 5.942441 2.382727 4.697139 4.371468 7.236638 1.536689 7.496783 8.323177 7.495707 2.549798 0.000000 5.302947 2.504448 5.005742 3.087604 6.764500 1.541115 7.489900 7.494627 7.035839 2.569049 2.549832 0.000000 1.374548 2.381598 1.250452 2.486194 2.534492 3.856905 3.068324 3.704880 3.068888 4.454321 4.703433 4.454825 0.000000 2.381584 1.374536 2.486161 1.250450 3.857001 2.534266 4.454791 4.703241 4.455161 3.068227 3.704827 3.068015 1.555422 0.000000 2.704558 5.337163 3.546969 4.835146 2.187767 6.689362 1.104248 2.785852 3.521756 6.714536 7.505709 7.500931 3.308050 4.438874 0.000000 3.461566 6.382199 4.035130 6.049917 2.170137 7.857535 1.105380 2.796631 2.856072 8.139124 8.555085 8.554661 4.115372 5.534398 1.788488 0.000000 2.823611 4.903843 2.469413 5.108011 2.197265 6.397593 1.101328 3.512549 2.796937 6.773772 6.926604 7.245993 2.869816 4.316928 1.796975 1.791756 0.000000 2.602278 5.988028 4.719448 4.533096 2.184461 7.182795 3.507692 1.103182 2.777013 7.524907 8.348265 7.211594 3.919185 4.704349 3.783733 3.817489 4.356065 0.000000 2.602824 5.989006 4.719221 4.532762 2.184472 7.183630 2.776563 1.103182 3.507749 7.213795 8.349543 7.523869 3.919347 4.704796 2.556030 3.121464 3.791309 1.788003 0.000000 3.378047 6.935231 5.108932 5.795816 2.175833 8.277048 2.828254 1.104798 2.827784 8.556444 9.304608 8.555146 4.623519 5.743662 3.175761 2.623581 3.835361 1.794518 1.794525 0.000000 2.823187 4.902571 2.470349 5.108883 2.197275 6.396710 2.797285 3.512557 1.101336 7.244981 6.924821 6.774115 2.869885 4.316672 3.798775 3.187396 2.573239 3.791429 4.356096 3.835220 0.000000 3.461654 6.381506 4.035562 6.051411 2.170214 7.857231 2.855705 2.797157 1.105381 8.554743 8.553833 8.139554 4.115658 5.534679 3.866246 2.699094 3.186208 3.122906 3.817699 2.623594 1.791701 0.000000 2.704943 5.336946 3.549241 4.838421 2.187796 6.689791 3.521787 2.785517 1.104247 7.502418 7.504717 6.715554 3.309594 4.440184 4.353092 3.866313 3.798770 2.556121 3.783792 3.174468 1.796979 1.788503 0.000000 5.336867 2.704563 4.834585 3.547199 6.689253 2.187760 6.714741 7.505136 7.501357 1.104248 2.785952 3.521705 4.438404 3.308237 6.319422 7.800359 6.377072 7.694026 7.171165 8.516227 7.201316 8.520124 7.674188 0.000000 6.381692 3.461550 6.049575 4.034726 7.857178 2.170133 8.139127 8.554130 8.554908 1.105380 2.796723 2.856131 5.533969 4.115198 7.800126 9.242288 7.864889 8.537689 8.250730 9.624586 8.294427 9.628688 8.521434 1.788491 0.000000 4.903070 2.823522 5.107306 2.469168 6.396855 2.197258 6.773308 6.925337 7.245769 1.101330 3.512608 2.796801 4.316191 2.869589 6.376439 7.864364 6.685058 6.897190 6.555356 8.006797 7.163421 8.295063 7.203513 1.796965 1.791772 0.000000 5.988189 2.602273 4.533673 4.718977 7.183341 2.184474 7.525824 8.348423 7.212806 3.507746 1.103182 2.777132 4.704692 3.919007 7.694667 8.538758 6.898498 8.327652 8.518789 9.285069 6.554438 8.249732 7.169604 3.783790 3.817591 4.356087 0.000000 5.989342 2.602975 4.533099 4.719287 7.184377 2.184489 7.214956 8.349875 7.525237 2.776629 1.103182 3.507813 4.705083 3.919608 7.172051 8.252046 6.556934 8.518960 8.330593 9.286574 6.896857 8.537908 7.694171 2.556132 3.121505 3.791374 1.787998 0.000000 6.935218 3.378089 5.796131 5.108459 8.277377 2.175843 8.557219 9.304429 8.556126 2.828401 1.104799 2.827919 5.743787 4.623388 8.516736 9.625477 8.008052 9.284699 9.286047 10.310869 8.006248 9.624223 8.515703 3.175951 2.623765 3.835488 1.794517 1.794524 0.000000 4.901288 2.822758 5.108295 2.468460 6.395439 2.197239 7.244031 6.923052 6.773361 2.797250 3.512619 1.101348 4.315826 2.868615 7.200242 8.293405 7.162937 6.552565 6.894850 8.004529 6.685053 7.864503 6.377564 3.798665 3.187558 2.573094 3.791467 4.356100 3.835410 0.000000 6.380713 3.461500 6.051430 4.034046 7.856588 2.170186 8.554511 8.552555 8.139556 2.855589 2.797413 1.105380 5.534339 4.114806 8.519658 9.628448 8.295391 8.248265 8.536287 9.623051 7.865356 9.242763 7.801205 3.866196 2.699081 3.185928 3.123253 3.817905 2.623927 1.791714 0.000000 5.336533 2.704802 4.838733 3.547995 6.689533 2.187781 7.502470 7.504043 6.715864 3.521755 2.785519 1.104245 4.440205 3.308816 7.674055 8.521508 7.203961 7.168799 7.693230 8.515156 6.378563 7.801566 6.320658 4.353059 3.866333 3.798689 2.556157 3.783808 3.174438 1.796984 1.788516 0.000000 C10H18O4 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 0 184.10459999999995 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:32OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s5;s6;s6;s6;s1s3;s2s4s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5696770 0.3016551 0.2861320 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= 7260 NPrTT= 36394 LenC2= 6558 LenP2D= 21389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.92D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -691.432153891907 -691.574059273985 -0.141905382078 -691.651536618988 -0.077477345003 -690.973065019443 0.678471599545 -691.854719507669 -0.881654488226 -691.899531459418 -0.044811951748 -691.902599890686 -0.003068431269 -691.902837047710 -0.000237157024 -691.902845962461 -0.000008914750 -691.903072205822 -0.000226243362 -691.903072099177 0.000000106646 -691.903072148507 -0.000000049330 -691.903072766196 -0.000000617689 -691.903072786757 -0.000000020561 -691.903072789559 -0.000000002802 -691.903072789984 -0.000000000424 -691.903072790002 -0.000000000018 -691.903072790002 0.000000000000 -691.903072790 18 6.885798205287e+02 -3.532924861286e+03 1.194663532435e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095576. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.72D-15 1.01D-09 XBig12= 1.74D+02 6.67D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.72D-15 1.01D-09 XBig12= 1.40D+02 2.70D+00. 96 vectors produced by pass 2 Test12= 6.72D-15 1.01D-09 XBig12= 4.36D-01 8.71D-02. 96 vectors produced by pass 3 Test12= 6.72D-15 1.01D-09 XBig12= 4.77D-05 8.20D-04. 48 vectors produced by pass 4 Test12= 6.72D-15 1.01D-09 XBig12= 6.39D-09 9.62D-06. 6 vectors produced by pass 5 Test12= 6.72D-15 1.01D-09 XBig12= 5.16D-13 8.13D-08. 1 vectors produced by pass 6 Test12= 6.72D-15 1.01D-09 XBig12= 1.93D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.92D-15 Solved reduced A of dimension 439 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.167 -4.154 115.572 0.002 0.001 99.190 212.397 -14.845 241.457 0.004 0.011 148.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1448S 2017-06-10T18:18:12.000+02:00 -18.80599 -18.80599 -18.76609 -18.76608 -10.03723 -10.03718 -9.98006 -9.98005 -9.89058 -9.89058 -9.89044 -9.89042 -9.89042 -9.89041 -1.01998 -0.99688 -0.94227 -0.92795 -0.74733 -0.74229 -0.63133 -0.63067 -0.63059 -0.63010 -0.62517 -0.56302 -0.49910 -0.45947 -0.45137 -0.42839 -0.41404 -0.41249 -0.40997 -0.40632 -0.39598 -0.39234 -0.37191 -0.37181 -0.36460 -0.34997 -0.34682 -0.34444 -0.33509 -0.32628 -0.32501 -0.31466 -0.31167 -0.30937 -0.30873 -0.29758 -0.28643 -0.26372 -0.25590 -0.25577 -0.20818 -0.09951 0.01602 0.02956 0.05671 0.08030 0.08375 0.11030 0.11247 0.11729 0.11835 0.11879 0.11886 0.13727 0.15282 0.15425 0.15580 0.15919 0.15925 0.16799 0.16846 0.16846 0.17512 0.17902 0.19581 0.19639 0.19817 0.20347 0.20584 0.22660 0.23755 0.23771 0.26364 0.26536 0.26570 0.27573 0.27622 0.27787 0.28311 0.28664 0.30463 0.31251 0.32033 0.33363 0.36565 0.36646 0.36867 0.37036 0.37088 0.37495 0.37762 0.38067 0.40080 0.41810 0.42927 0.47787 0.48231 0.49887 0.50023 0.50280 0.51434 0.52153 0.54752 0.54920 0.61692 0.62839 0.70755 0.74211 0.76112 0.77478 0.80202 0.81691 0.83942 0.86944 0.87646 0.89339 0.89460 0.94143 0.94547 0.94551 0.96682 0.97340 0.99703 1.02742 1.05799 1.05845 1.07302 1.08714 1.10151 1.11624 1.12957 1.13434 1.13902 1.15833 1.16135 1.16859 1.20925 1.21278 1.22419 1.24300 1.25013 1.25029 1.28262 1.29336 1.65140 1.72008 1.74915 1.80696 22.31006 22.47259 22.48387 22.55586 22.61913 22.62024 22.62536 22.62630 22.63943 22.63975 41.51905 41.53605 41.54021 41.56369 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.256112 -0.256078 -0.207689 -0.207726 0.333999 0.334014 -0.709418 -0.695416 -0.709392 -0.709435 -0.695455 -0.709463 0.161191 0.161314 0.226317 0.214931 0.265481 0.233706 0.233697 0.201968 0.265447 0.214942 0.226305 0.226323 0.214937 0.265478 0.233706 0.233695 0.201979 0.265534 0.214932 0.226287 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 O O O O C C C C C C C C C C -0.256112 -0.256078 -0.207689 -0.207726 0.333999 0.334014 -0.002689 -0.026045 -0.002698 -0.002696 -0.026075 -0.002711 0.161191 0.161314 0.00000 -3.41856293e-04 3.28410976e-04 -1.33570816e-03 1.56166552e+02 -4.15379151e+00 1.15572486e+02 1.64062822e-03 6.11970684e-04 9.91902942e+01 -22.4672 -16.1733 0.0005 0.0007 0.0008 6.7142 9.0489 42.2940 81.3241 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.4667 42.2940 81.1979 82.3667 100.3055 112.7651 169.9868 170.0340 174.1407 205.8515 236.0957 236.4442 241.6940 242.1660 253.8791 298.2119 308.9262 324.3432 338.8046 391.7379 398.9947 411.7120 426.2150 443.2206 466.5071 506.4511 515.1661 657.2733 738.4691 753.2031 764.4594 802.9780 805.4662 865.7641 917.3558 917.4005 923.4006 925.9654 958.0814 958.1019 1031.5448 1031.5805 1034.0426 1034.5735 1097.7750 1165.4202 1184.1786 1215.6214 1256.7411 1256.7978 1269.7858 1271.3614 1379.4985 1379.5423 1382.8090 1383.1172 1405.5017 1405.8239 1446.1797 1446.1917 1467.2093 1467.2769 1467.7431 1468.2858 1472.7878 1473.1573 1477.8814 1477.9597 1500.8730 1501.1351 1619.9402 1624.1516 2991.2544 2991.2910 2992.8755 2992.9122 2998.1210 2998.3590 3083.4854 3083.6230 3086.1851 3086.3052 3098.6237 3098.7817 3104.6074 3104.6653 3113.2180 3113.2342 3116.4533 3116.4838 3.6873 3.5301 5.1948 4.0682 3.6426 3.2226 1.0975 1.0986 3.9072 3.6675 1.0661 1.0699 1.0650 1.0724 3.6998 3.1535 3.6010 2.7701 2.5725 2.9563 2.5023 2.9864 2.6789 3.0216 2.3860 7.9990 7.7298 5.4142 6.2736 9.4627 12.2086 3.0759 4.0333 6.0422 1.5845 1.5850 1.5993 1.6829 1.2025 1.2024 1.4260 1.4256 1.4132 1.4231 7.5375 2.5720 2.2402 4.9397 3.0277 3.0265 3.1259 3.2034 1.2191 1.2190 1.2311 1.2326 1.2130 1.2141 1.0460 1.0462 1.0479 1.0479 1.0555 1.0560 1.0685 1.0675 1.0533 1.0537 1.0562 1.0560 11.1084 10.9927 1.0363 1.0363 1.0361 1.0361 1.0364 1.0364 1.0991 1.0991 1.0990 1.0990 1.0992 1.0991 1.1005 1.1006 1.1005 1.1005 1.0998 1.0998 0.0011 0.0037 0.0202 0.0163 0.0216 0.0241 0.0187 0.0187 0.0698 0.0916 0.0350 0.0352 0.0367 0.0371 0.1405 0.1652 0.2025 0.1717 0.1740 0.2673 0.2347 0.2983 0.2867 0.3497 0.3059 1.2088 1.2087 1.3781 2.0157 3.1629 4.2036 1.1685 1.5417 2.6683 0.7856 0.7860 0.8035 0.8502 0.6504 0.6503 0.8940 0.8939 0.8903 0.8974 5.3518 2.0582 1.8508 4.3008 2.8175 2.8166 2.9695 3.0507 1.3668 1.3669 1.3869 1.3892 1.4118 1.4137 1.2889 1.2891 1.3291 1.3292 1.3397 1.3414 1.3656 1.3650 1.3554 1.3561 1.4018 1.4021 17.1751 17.0847 5.4632 5.4634 5.4682 5.4681 5.4890 5.4897 6.1573 6.1577 6.1675 6.1678 6.2180 6.2182 6.2499 6.2503 6.2843 6.2845 6.2936 6.2936 1.1775 2.7574 0.0150 3.2309 0.1047 0.0000 0.0164 0.0153 0.0000 0.0000 1.1336 0.0003 0.3206 0.0004 9.0181 0.0001 22.4753 1.2825 0.0000 0.0000 0.1146 0.3427 12.6926 0.0000 0.0000 0.0297 29.8483 8.9631 0.0001 40.3041 0.0002 12.6055 0.0001 0.0000 0.0781 1.7448 2.4524 0.0000 0.0995 0.1331 0.0558 0.0121 0.3806 0.0000 1096.9595 0.0002 25.0292 0.0001 1.8637 54.5375 40.5293 0.0015 8.3110 75.5264 80.0760 0.0218 37.8121 0.0075 0.2857 2.0290 4.0943 0.0013 0.0022 1.3289 46.5399 0.0375 8.9263 0.2840 44.9699 0.0395 332.3763 0.0033 0.0005 42.9306 15.1374 0.0137 53.1267 0.0008 0.0041 19.7808 31.1703 0.0132 102.5123 0.0001 0.0568 44.5018 4.4233 9.4939 32.9329 2.6645 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 0.00 0.05 0.03 -0.12 -0.02 0.00 0.00 0.19 -0.03 0.12 -0.02 -0.03 0.12 -0.02 0.00 0.00 0.19 0.03 -0.12 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.07 0.08 -0.22 0.02 0.03 -0.11 -0.01 0.02 -0.13 -0.14 -0.02 0.09 0.25 0.02 -0.09 0.25 0.00 0.00 0.20 -0.02 0.13 -0.14 -0.03 0.11 -0.01 -0.08 0.22 0.02 -0.08 0.22 0.02 -0.03 0.11 -0.01 -0.02 0.13 -0.14 0.02 -0.09 0.25 -0.02 0.09 0.25 0.00 0.00 0.20 0.02 -0.13 -0.14 0.03 -0.11 -0.01 0.08 -0.22 0.02 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 -0.05 0.00 0.00 -0.05 -0.11 -0.09 -0.13 0.00 0.00 -0.01 0.11 0.09 -0.13 0.11 0.09 -0.13 0.00 0.00 -0.01 -0.11 -0.09 -0.13 0.00 0.00 0.11 0.00 0.00 0.11 -0.15 -0.17 -0.06 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