Gaussian 09 GINC-KIMIK2077 CBGUSER 000103821 EM64L-G09RevD.01 29-Jul-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 176.12719999999996 0 1 AuxInfo=1/0/N:12,11,14,9,8,5,3,6,7,10,13,4,2,1/CRV:9.3,11.3,12.3,13.1/rA:36OO1CC3CCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s6;s5;s1s4;s8;s9;s1s2;s13;s3;s3;s6;s6;s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6941.inp" -scrdir="/scratch/" chk=000103821.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103821 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 16 16 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 10 13 13 5 7 15 16 6 7 10 9 19 20 8 17 18 21 11 22 23 12 24 25 26 27 28 29 30 31 32 33 14 34 35 36 1.4217 1.3676 1.2235 1.5315 1.5025 1.0949 1.0974 1.5182 1.348 1.5067 1.5308 1.0978 1.0973 1.5332 1.0969 1.0975 1.089 1.5222 1.097 1.0961 1.5209 1.0959 1.0961 1.0966 1.0967 1.0943 1.0946 1.0945 1.0945 1.0947 1.0947 1.4988 1.0928 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 7 7 15 6 6 7 3 3 3 9 9 19 4 4 4 8 8 17 3 3 4 6 6 6 11 11 22 5 5 5 12 12 24 1 1 1 4 4 26 8 8 8 28 28 29 9 9 9 31 31 32 1 1 2 13 13 13 34 34 35 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 14 14 14 13 7 15 16 15 16 16 7 10 10 9 19 20 19 20 20 8 17 18 17 18 18 4 21 21 11 22 23 22 23 23 12 24 25 24 25 25 4 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 14 14 34 35 36 35 36 36 115.8007 113.2202 109.4982 109.3506 111.2736 107.8734 105.2936 119.662 116.28 124.0566 113.3421 109.1113 109.5408 109.0756 109.0584 106.4828 114.5793 110.401 109.3131 109.1338 108.7585 104.1243 127.5429 114.6809 117.7729 113.3905 109.3099 110.1389 108.6121 108.6469 106.501 111.3589 109.7716 109.7434 109.2709 109.3097 107.2946 109.4206 109.7045 109.2785 109.2467 110.7021 108.4715 110.3382 110.8683 110.8348 108.186 108.1925 108.3265 110.2396 111.0007 111.0129 108.0763 108.0781 108.3271 126.062 109.8864 124.0516 109.8045 109.7919 109.3785 110.6459 108.5979 108.5901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 7 7 7 15 15 15 16 16 16 5 5 15 15 16 16 7 7 7 10 10 10 6 6 10 10 6 6 6 7 7 7 3 3 3 19 19 19 20 20 20 4 4 4 17 17 17 18 18 18 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 4 26 27 2 14 9 19 20 9 19 20 9 19 20 4 21 4 21 4 21 8 17 18 8 17 18 3 21 3 21 1 26 27 1 26 27 12 24 25 12 24 25 12 24 25 11 22 23 11 22 23 11 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 179.9986 -60.1648 58.6382 -0.001 179.9748 -178.9386 -57.1869 59.0197 56.2604 178.0121 -65.7813 -58.632 63.1197 179.3263 -93.2342 86.0836 30.6002 -150.082 145.6221 -35.0601 -87.8546 35.8334 149.8011 91.7311 -144.5808 -30.6131 0.0064 -179.293 -179.5453 1.1554 59.9313 -60.186 -179.5727 -120.5032 119.3795 -0.0072 179.4015 58.2604 -59.4274 57.6299 -63.5113 178.8009 -58.2882 -179.4294 62.8828 179.4417 -59.2246 57.4586 55.0791 176.4128 -66.904 -57.9136 63.4202 -179.8967 179.587 59.7502 -60.5897 57.8624 -61.9743 177.6857 -57.6023 -177.439 62.221 179.9665 60.2457 -60.3026 -58.6002 -178.321 61.1307 58.5425 -61.1783 178.2734 61.0105 -60.8514 -179.9118 -119.0131 119.125 0.0645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7405 LenP2D= 23784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.28D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00049 0.00123 0.00204 0.00244 0.00315 0.00360 0.00400 0.00492 0.00505 0.00834 0.01721 0.01976 0.02357 0.02637 0.03547 0.03612 0.03663 0.04017 0.04164 0.04662 0.04811 0.04873 0.04924 0.05481 0.05541 0.05546 0.05601 0.05611 0.05736 0.06700 0.06953 0.07227 0.08080 0.08315 0.08384 0.09299 0.09486 0.10625 0.11309 0.12008 0.12263 0.12508 0.12787 0.13211 0.14056 0.15811 0.15987 0.15997 0.16009 0.16036 0.16049 0.16071 0.16224 0.16479 0.16603 0.18929 0.20947 0.21826 0.21907 0.22220 0.22558 0.22907 0.24137 0.25024 0.27541 0.27577 0.28951 0.29317 0.29559 0.30207 0.30719 0.30745 0.32184 0.32813 0.33537 0.33888 0.33932 0.33972 0.34002 0.34049 0.34078 0.34118 0.34137 0.34183 0.34249 0.34283 0.34289 0.34297 0.34311 0.34334 0.34361 0.34409 0.34498 0.34642 0.34830 0.35348 0.36379 0.38663 0.43556 0.57107 0.88820 RFO step: Lambda=-3.81958067D-09. 1 2 0.00088912 0.00000025 0.00000013 0.00000000 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 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 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 2.85325 2.64232 2.36889 2.93683 2.85859 2.08982 2.09980 2.87436 2.58140 2.86143 2.92071 2.09718 2.09449 2.93992 2.08929 2.09549 2.08451 2.91660 2.09104 2.09367 2.91776 2.09648 2.09604 2.08906 2.08211 2.08871 2.09047 2.09164 2.08918 2.09059 2.09087 2.86193 2.08762 2.08335 2.07793 2.04784 1.96199 1.90986 1.88604 1.94290 1.90394 1.85514 2.18304 2.02876 2.07067 1.96878 1.90781 1.90535 1.90778 1.91480 1.85591 1.98433 1.92807 1.90817 1.89836 1.88604 1.85391 2.23595 1.99532 2.05187 1.95455 1.90796 1.90353 1.90496 1.92001 1.87092 1.96892 1.90520 1.90603 1.91306 1.91235 1.85477 1.93464 1.86776 1.81966 1.95896 1.94938 1.92680 1.94195 1.93382 1.94175 1.87977 1.88228 1.88169 1.94604 1.93681 1.93726 1.88172 1.88131 1.87795 2.16136 1.92204 2.19971 1.91398 1.92798 1.91540 1.87412 1.90502 1.92678 -1.88040 0.26092 2.30280 0.02621 -3.10366 -3.07751 -0.95123 1.07219 1.03747 -3.11943 -1.09602 -0.97549 1.15079 -3.10898 -2.08894 1.04314 0.06086 -3.09024 2.10258 -1.04851 -1.84029 0.29958 2.33371 1.26011 -2.88321 -0.84908 -0.00026 -3.13209 -3.09975 0.05161 1.14373 -0.94374 -3.11849 -2.03627 2.15943 -0.01532 -3.14071 1.01122 -1.00976 1.01618 -1.11508 -3.13606 -1.01253 3.13939 1.11841 3.13877 -1.03103 1.00944 0.98264 3.09602 -1.14669 -1.02287 1.09052 3.13098 -3.13383 1.05856 -1.03453 1.03425 -1.05655 3.13355 -1.01395 -3.10474 1.08535 3.13829 1.04029 -1.04710 -1.01806 -3.11606 1.07973 1.01090 -1.08710 3.10869 1.23751 -0.82474 -2.95317 -1.89203 2.32890 0.20047 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00004 0.00009 0.00001 -0.00002 0.00000 -0.00007 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00004 0.00006 -0.00007 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00001 -0.00001 0.00001 0.00005 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00007 -0.00008 0.00000 -0.00011 0.00006 0.00004 0.00001 -0.00008 0.00008 -0.00051 -0.00056 -0.00053 0.00010 0.00022 -0.00003 -0.00003 -0.00003 -0.00011 -0.00010 -0.00011 -0.00008 -0.00007 -0.00008 0.00008 0.00013 0.00016 0.00021 0.00010 0.00014 -0.00029 -0.00023 -0.00034 -0.00033 -0.00027 -0.00038 0.00023 0.00019 0.00028 0.00023 -0.00071 -0.00063 -0.00069 -0.00075 -0.00067 -0.00073 -0.00008 -0.00007 -0.00008 -0.00009 -0.00009 -0.00010 -0.00009 -0.00008 -0.00009 -0.00003 0.00001 -0.00002 -0.00006 -0.00002 -0.00006 -0.00003 0.00001 -0.00003 -0.00017 -0.00017 -0.00017 -0.00021 -0.00021 -0.00022 -0.00017 -0.00017 -0.00017 0.00023 0.00024 0.00023 0.00023 0.00023 0.00022 0.00023 0.00023 0.00022 0.00098 0.00101 0.00084 0.00110 0.00112 0.00096 2.85336 2.64243 2.36885 2.93681 2.85858 2.08981 2.09980 2.87435 2.58140 2.86139 2.92071 2.09717 2.09448 2.93990 2.08930 2.09549 2.08450 2.91658 2.09104 2.09366 2.91775 2.09647 2.09604 2.08905 2.08211 2.08871 2.09048 2.09163 2.08917 2.09059 2.09087 2.86191 2.08764 2.08333 2.07792 2.04779 1.96207 1.90987 1.88602 1.94291 1.90388 1.85512 2.18304 2.02874 2.07070 1.96877 1.90782 1.90534 1.90778 1.91481 1.85590 1.98435 1.92806 1.90812 1.89840 1.88610 1.85384 2.23596 1.99532 2.05188 1.95459 1.90797 1.90353 1.90497 1.91999 1.87088 1.96893 1.90519 1.90604 1.91305 1.91234 1.85478 1.93464 1.86771 1.81967 1.95895 1.94939 1.92685 1.94194 1.93385 1.94175 1.87976 1.88228 1.88167 1.94604 1.93682 1.93726 1.88172 1.88130 1.87795 2.16144 1.92196 2.19972 1.91387 1.92804 1.91544 1.87413 1.90494 1.92686 -1.88091 0.26036 2.30226 0.02631 -3.10344 -3.07754 -0.95125 1.07215 1.03737 -3.11953 -1.09612 -0.97557 1.15072 -3.10906 -2.08886 1.04327 0.06102 -3.09003 2.10268 -1.04837 -1.84058 0.29935 2.33337 1.25977 -2.88348 -0.84947 -0.00003 -3.13190 -3.09947 0.05184 1.14303 -0.94438 -3.11919 -2.03702 2.15876 -0.01605 -3.14078 1.01115 -1.00984 1.01609 -1.11516 -3.13615 -1.01262 3.13931 1.11832 3.13874 -1.03102 1.00941 0.98258 3.09600 -1.14675 -1.02290 1.09052 3.13096 -3.13400 1.05839 -1.03470 1.03403 -1.05676 3.13333 -1.01411 -3.10491 1.08518 3.13853 1.04053 -1.04687 -1.01783 -3.11584 1.07995 1.01113 -1.08687 3.10892 1.23850 -0.82373 -2.95233 -1.89094 2.33002 0.20143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.003474 0.000889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.311063e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 10 13 13 5 7 15 16 6 7 10 9 19 20 8 17 18 21 11 22 23 12 24 25 26 27 28 29 30 31 32 33 14 34 35 36 1.5099 1.3983 1.2536 1.5541 1.5127 1.1059 1.1112 1.521 1.366 1.5142 1.5456 1.1098 1.1084 1.5557 1.1056 1.1089 1.1031 1.5434 1.1065 1.1079 1.544 1.1094 1.1092 1.1055 1.1018 1.1053 1.1062 1.1068 1.1055 1.1063 1.1064 1.5145 1.1047 1.1025 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 5 7 7 15 6 6 7 3 3 3 9 9 19 4 4 4 8 8 17 3 3 4 6 6 6 11 11 22 5 5 5 12 12 24 1 1 1 4 4 26 8 8 8 28 28 29 9 9 9 31 31 32 1 1 2 13 13 13 34 34 35 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 14 14 14 13 7 15 16 15 16 16 7 10 10 9 19 20 19 20 20 8 17 18 17 18 18 4 21 21 11 22 23 22 23 23 12 24 25 24 25 25 4 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 14 14 34 35 36 35 36 36 117.3324 112.4137 109.4271 108.0624 111.3202 109.0879 106.2916 125.0789 116.2395 118.6409 112.8026 109.3094 109.1684 109.3077 109.7098 106.3356 113.6937 110.4701 109.3299 108.7681 108.0622 106.2213 128.1107 114.3236 117.5636 111.9875 109.3179 109.0644 109.1463 110.0083 107.1955 112.8107 109.1599 109.2076 109.6102 109.5696 106.2703 110.8466 107.0149 104.2589 112.2403 111.6913 110.3978 111.2657 110.7997 111.2538 107.7027 107.8465 107.8129 111.4998 110.971 110.9967 107.8147 107.7912 107.5984 123.8371 110.1247 126.0344 109.6631 110.4654 109.7443 107.3792 109.1496 110.3965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 7 7 7 15 15 15 16 16 16 5 5 15 15 16 16 7 7 7 10 10 10 6 6 10 10 6 6 6 7 7 7 3 3 3 19 19 19 20 20 20 4 4 4 17 17 17 18 18 18 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 10 10 10 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 4 26 27 2 14 9 19 20 9 19 20 9 19 20 4 21 4 21 4 21 8 17 18 8 17 18 3 21 3 21 1 26 27 1 26 27 12 24 25 12 24 25 12 24 25 11 22 23 11 22 23 11 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 -107.7388 14.9499 131.9405 1.5017 -177.8264 -176.3282 -54.5012 61.4317 59.4429 -178.7301 -62.7972 -55.8915 65.9355 -178.1315 -119.6876 59.7678 3.4871 -177.0575 120.4692 -60.0754 -105.4407 17.1648 133.7118 72.1987 -165.1958 -48.6487 -0.0151 -179.4553 -177.6025 2.9573 65.5312 -54.0726 -178.6764 -116.6699 123.7264 -0.8775 -179.9492 57.9388 -57.8548 58.2229 -63.8892 -179.6828 -58.0139 179.874 64.0804 179.8383 -59.0738 57.8364 56.3011 177.389 -65.7008 -58.6059 62.4819 179.3922 -179.555 60.6511 -59.274 59.258 -60.5359 179.539 -58.0948 -177.8888 62.1862 179.811 59.6043 -59.9945 -58.3306 -178.5374 61.8639 57.9206 -62.2862 178.1151 70.9042 -47.2542 -169.2042 -108.4056 133.436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:12,11,14,9,8,5,3,6,7,10,13,4,2,1/CRV:9.3,11.3,12.3,13.1/rA:36OO1CC3CCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s6;s5;s1s4;s8;s9;s1s2;s13;s3;s3;s6;s6;s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310240 0.000000 4.780229 6.613743 0.000000 2.390718 4.205726 2.557977 0.000000 5.242769 7.263649 1.531550 3.444594 0.000000 2.975336 4.978655 3.017669 1.518228 3.733604 0.000000 3.470070 5.144041 1.502525 1.348039 2.533336 2.479498 0.000000 4.110695 5.730283 3.637924 2.567494 4.660156 1.533163 3.341185 0.000000 6.714071 8.770426 2.558655 4.820382 1.530764 4.856272 3.901052 5.521920 0.000000 1.421666 2.722181 3.950586 1.506651 4.770592 2.569159 2.522301 3.442705 6.223182 0.000000 5.147927 6.818907 4.713878 3.922120 5.487158 2.553562 4.685710 1.522199 6.092345 4.765265 0.000000 7.456334 9.570286 3.900214 5.887363 2.520398 5.884096 5.053512 6.727095 1.520942 7.198615 7.168545 0.000000 1.367609 1.223482 6.068479 3.657027 6.539310 4.258045 4.682309 5.227689 8.032648 2.363039 6.211214 8.728941 0.000000 2.347567 2.407634 7.010822 4.723147 7.221907 5.054343 5.748065 6.137931 8.670688 3.669258 6.880247 9.158278 1.498756 0.000000 5.083735 6.975223 1.094892 2.776884 2.159592 2.710837 2.156416 2.966098 2.774316 4.256800 3.857993 4.190278 6.406290 7.330797 0.000000 5.579553 7.198017 1.097399 3.340016 2.159568 3.966830 2.115181 4.358968 2.791216 4.589444 5.479987 4.194254 6.793987 7.839824 1.742676 0.000000 3.676417 5.850302 2.697017 2.160851 3.051787 1.096910 2.658875 2.157838 4.018804 3.426179 2.757404 4.948028 5.014397 5.634055 2.315484 3.747915 0.000000 2.537702 4.561970 4.006504 2.147494 4.511813 1.097515 3.322071 2.153451 5.668299 2.642566 2.773358 6.525085 3.705956 4.280188 3.765989 4.993191 1.730695 0.000000 5.320552 7.191189 2.156817 3.788973 1.097830 4.404032 2.756351 5.460439 2.155668 4.895601 6.414639 2.734939 6.513740 7.179312 3.061490 2.502025 3.860734 5.099467 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13232 0.85933 0.95025 0.86636 1.06662 1.23307 1.15856 0.20763 0.42048 0.32413 1.13249 0.85920 0.97547 0.84291 1.20432 1.04277 1.15009 0.36825 0.38350 0.27181 1.17422 0.81415 0.72549 0.63993 0.87604 0.91377 0.90680 0.09833 0.16607 0.13627 1.17439 0.81394 0.75397 0.36200 0.89730 0.84559 0.83622 -0.14086 -0.01658 -0.02418 1.17429 0.81422 0.72884 0.59277 0.87155 0.89972 0.89580 0.06554 0.16436 0.15161 1.17422 0.81412 0.72101 0.69741 0.93659 0.86590 0.89252 0.20757 0.06876 0.16342 1.17442 0.81397 0.74993 0.53531 0.90695 0.84717 0.84387 0.08257 0.22792 0.23241 1.17427 0.81425 0.72751 0.59140 0.92438 0.85513 0.89076 0.21534 0.06003 0.13959 1.17426 0.81427 0.72646 0.58838 0.87044 0.90212 0.90248 0.08996 0.15202 0.13834 1.17428 0.81412 0.74345 0.66706 0.90149 0.95835 0.78428 0.11572 0.23265 0.08763 1.17422 0.81434 0.72728 0.66772 0.92222 0.90140 0.89962 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:12,11,14,9,8,5,3,6,7,10,13,4,2,1/CRV:9.3,11.3,12.3,13.1/rA:36OO1CC3CCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s6;s5;s1s4;s8;s9;s1s2;s13;s3;s3;s6;s6;s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340633 0.000000 4.865133 6.281795 0.000000 2.489925 3.711827 2.589389 0.000000 5.509170 7.261804 1.554104 3.666288 0.000000 3.110920 3.580155 3.174248 1.521044 4.285345 0.000000 3.502972 5.027487 1.512702 1.366018 2.548776 2.562769 0.000000 4.016806 3.627271 4.096327 2.575988 5.451606 1.555738 3.566443 0.000000 6.990810 8.620919 2.581831 5.014399 1.545574 5.381161 3.926139 6.395310 0.000000 1.509873 2.805803 3.936557 1.514201 4.877239 2.577392 2.478241 3.258699 6.328481 0.000000 5.114182 4.338504 5.161650 3.938125 6.404969 2.569121 4.896815 1.543398 7.143707 4.648271 0.000000 7.882992 9.702403 3.962232 6.202411 2.573542 6.619710 5.121517 7.770788 1.544013 7.410869 8.482075 0.000000 1.398254 1.253562 5.956555 3.443333 6.708755 3.557173 4.661081 4.109037 8.131403 2.484661 4.922336 9.067233 0.000000 2.388707 2.469549 7.006088 4.662831 7.517243 4.706406 5.778734 5.417108 8.930044 3.802469 6.016948 9.682426 1.514469 0.000000 5.093602 6.214772 1.105888 2.758966 2.186665 2.763066 2.174328 3.585720 2.821680 4.255312 4.396216 4.257777 5.999235 7.043047 0.000000 5.636989 6.930158 1.111164 3.285766 2.172731 3.923962 2.149952 4.527949 2.774175 4.506374 5.628047 4.218449 6.721795 7.874878 1.774008 0.000000 3.986923 4.626259 2.768428 2.170751 3.748891 1.105605 2.713077 2.179331 4.627539 3.504197 2.770961 5.864358 4.516067 5.511668 2.058319 3.585851 0.000000 2.717720 3.033926 4.048151 2.158656 4.927465 1.108886 3.332712 2.172488 6.068678 2.757315 2.779427 7.162221 2.884637 3.832045 3.655023 4.909283 1.771143 0.000000 5.607901 7.544299 2.188028 4.003065 1.109779 4.929455 2.755143 6.095353 2.180520 4.960771 7.200993 2.803259 6.915935 7.698305 3.099640 2.538408 4.583772 5.545843 0.000000 5.114786 6.939569 2.185141 3.621995 1.108356 4.094088 2.806325 5.454063 2.184657 4.781828 6.299877 2.807356 6.266808 6.897283 2.531911 3.088990 3.534084 4.506990 1.775383 0.000000 3.660936 5.405123 2.208984 2.115959 2.858641 3.536350 1.103073 4.465527 4.280405 2.626463 5.880319 5.313186 4.947271 6.016155 3.122934 2.547695 3.797927 4.198223 2.612185 3.212443 0.000000 3.680269 2.837238 4.800038 2.819859 6.157972 2.187166 3.969023 1.106532 7.236353 2.949543 2.174110 8.589441 3.557298 4.955143 4.473938 5.193162 3.091480 2.513467 6.664788 6.150646 4.683535 0.000000 4.688533 4.498695 3.760785 2.806908 5.248291 2.184901 3.436511 1.107920 6.067562 3.633839 2.186256 7.533934 4.972908 6.351390 3.287031 3.932564 2.541308 3.087036 5.868546 5.472294 4.295445 1.782348 0.000000 7.519586 9.074623 2.804797 5.383389 2.178330 5.837908 4.191223 6.661646 1.109410 6.667493 7.475339 2.182787 8.678714 9.599384 3.146447 2.536576 5.150134 6.656801 2.532210 3.096477 4.438091 7.479011 6.158099 0.000000 7.165309 8.584207 2.804792 5.111236 2.178775 5.156299 4.229264 6.084098 1.109176 6.540954 6.614719 2.182088 8.176832 8.975912 2.590418 3.088284 4.246333 5.824484 3.094313 2.539361 4.820228 7.029054 5.784721 1.774985 0.000000 2.116284 2.308840 4.619777 2.186785 5.750063 2.838431 3.246700 2.963940 7.129381 1.105482 4.332992 8.313062 2.500119 3.983099 4.814017 5.049887 3.891226 3.028656 5.887172 5.730643 3.451369 2.320555 3.341757 7.383581 7.264778 0.000000 2.076822 3.648329 4.089990 2.177165 4.879816 3.525717 2.582191 4.218019 6.372592 1.101806 5.671503 7.367854 3.213806 4.367212 4.662458 4.530562 4.330595 3.788722 4.715524 4.892207 2.246882 3.909286 4.406836 6.630905 6.763202 1.812490 0.000000 5.908999 4.824443 5.958541 4.766437 7.292872 3.535287 5.696907 2.200275 7.975106 5.345053 1.105297 9.369881 5.607451 6.749481 5.211731 6.274576 3.790064 3.796408 8.065675 7.282757 6.628715 2.525091 2.531662 8.200632 7.434659 4.840907 6.331151 0.000000 4.911896 3.921885 5.764986 4.253945 6.876253 2.834070 5.365870 2.195084 7.697763 4.775597 1.106230 8.935088 4.485704 5.384588 5.030200 6.375454 3.131548 2.589184 7.660549 6.602764 6.324451 2.526807 3.108949 8.151700 7.170299 4.481850 5.861600 1.785784 0.000000 5.713688 5.259556 4.935107 4.252594 6.072779 2.830332 4.992131 2.201298 6.605020 5.238241 1.106847 7.917872 5.680372 6.693736 4.007039 5.404089 2.577174 3.142206 6.980580 5.969705 6.053235 3.104543 2.558394 6.957307 5.944491 5.101937 6.218928 1.787920 1.788291 0.000000 8.916716 10.658028 4.779972 7.135630 3.537377 7.445160 6.059517 8.505123 2.203953 8.404471 9.111399 1.105544 10.069550 10.700258 4.947583 4.900039 6.610456 8.020044 3.820110 3.823533 6.295182 9.383736 8.205551 2.531988 2.528663 9.265276 8.391281 9.955040 9.608640 8.452284 0.000000 7.657765 9.507089 4.284815 6.218701 2.838107 6.535692 5.296049 7.808519 2.197845 7.393275 8.434482 1.106293 8.789437 9.252483 4.475751 4.786070 5.763539 6.918345 3.163798 2.619728 5.554240 8.622948 7.725855 3.108758 2.549137 8.343783 7.421606 9.392682 8.758768 7.866142 1.787309 0.000000 7.997706 9.959571 4.287856 6.449966 2.841616 7.092513 5.269913 8.272037 2.198283 7.511210 9.131299 1.106442 9.266172 9.867536 4.822990 4.450147 6.465162 7.640242 2.618454 3.170142 5.229074 8.999110 8.013349 2.547573 3.108461 8.452785 7.306004 10.015517 9.586124 8.663110 1.787162 1.785571 0.000000 2.741587 3.107926 7.522836 5.208721 7.958152 5.512678 6.206312 6.242282 9.428126 4.141611 6.979526 10.110145 2.154057 1.104721 7.700499 8.349486 6.346111 4.742345 7.991980 7.366755 6.253740 5.707056 7.098452 10.070050 9.587761 4.353485 4.451179 7.683312 6.410514 7.680243 11.164798 9.695688 10.181585 0.000000 2.572734 3.238817 6.711170 4.618499 7.034138 4.609134 5.621867 5.569004 8.394120 4.041908 6.105500 9.027670 2.162544 1.102463 6.721190 7.670265 5.235115 3.672821 7.254741 6.293348 5.912440 5.318158 6.507337 9.155475 8.420088 4.460617 4.605612 6.961711 5.459783 6.621112 10.033310 8.504622 9.242964 1.778595 0.000000 3.326714 2.631452 7.815433 5.428339 8.400182 5.229632 6.635630 5.731567 9.764862 4.619269 6.097053 10.554584 2.151248 1.099591 7.739080 8.679398 6.031911 4.277015 8.660152 7.767225 6.959968 5.210943 6.738560 10.442323 9.720679 4.606161 5.282080 6.734441 5.323761 6.826518 11.542289 10.100108 10.805755 1.796237 1.808178 0.000000 0.8935214 0.2582390 0.2217781 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= 178 178 179 179 179 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7361 LenP2D= 23637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.28D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.656342080943 -619.704069177465 -0.047727096522 -619.941229149457 -0.237159971992 -618.888984276885 1.052244872571 -619.959088208952 -1.070103932067 -620.073171438841 -0.114083229888 -620.075322636663 -0.002151197823 -620.075590753967 -0.000268117303 -620.075619882846 -0.000029128879 -620.075623949957 -0.000004067111 -620.075748221766 -0.000124271809 -620.075748279599 -0.000000057833 -620.075748281094 -0.000000001495 -620.075748331969 -0.000000050876 -620.075748337519 -0.000000005549 -620.075748337669 -0.000000000150 -620.075748337664 0.000000000004 -620.075748338 17 6.177188429164e+02 -3.233283401605e+03 1.100846612737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.42079728e-01 -1.38628399e-01 4.93351299e-01 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 8 8 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 0.002392614 0.004092236 0.025684671 -0.016144229 -0.005308006 -0.041198859 -0.002132212 -0.005177161 -0.004181195 0.001965866 -0.010800520 0.015932225 0.001554937 0.001119926 -0.000711832 -0.003793823 0.002313596 0.006065840 -0.001947305 0.009783771 -0.010878930 -0.001914928 -0.000989193 -0.004811848 -0.004164208 0.001248452 -0.000387104 0.027847680 -0.008069549 -0.032020129 -0.000238879 -0.001383119 0.001646203 0.005420443 0.000247488 0.001827301 -0.005250943 0.009239291 0.036745595 -0.007058261 0.002559478 0.002025632 0.000551563 -0.007271952 0.003897123 0.005053177 0.002017954 -0.005709288 0.006885945 0.001185502 0.001121268 -0.006671843 -0.000542416 0.003831832 -0.001422477 0.007011365 -0.001033587 -0.004144114 -0.000387690 0.005984006 -0.002197830 0.007328213 -0.005527606 -0.006035509 -0.000931816 -0.005277519 0.004480191 0.001805161 -0.006284078 0.003301372 -0.000715851 -0.007670315 0.001032219 -0.008185129 0.000642450 -0.006762951 -0.004868742 -0.003273113 -0.001470244 0.002608030 -0.006363806 0.000792796 -0.007236453 -0.001323993 -0.004463050 -0.000961214 0.006061001 0.006236415 0.000506657 0.004668797 0.007520278 0.000648920 0.002618439 -0.002765983 0.000231809 0.006738766 -0.000741555 0.007163289 -0.001021800 0.004940111 0.002893797 0.005940244 0.003540818 -0.002059931 0.007141557 -0.004196079 0.000883807 -0.000897951 0.041198859 0.008699216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -620.088835319360 -620.089207855046 -0.000372535686 -620.089202628990 0.000005226056 -620.089208882728 -0.000006253738 -620.089519530071 -0.000310647343 -620.089519699654 -0.000000169583 -620.089519709352 -0.000000009698 -620.089519740391 -0.000000031039 -620.089519753898 -0.000000013507 -620.089519754208 -0.000000000310 -620.089519754308 -0.000000000101 -620.089519754311 -0.000000000003 -620.089519754 12 6.168363809962e+02 -3.222907365396e+03 1.096378338296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -18.799157 -18.757626 -10.027602 -9.948160 -9.907525 -9.906351 -9.900060 -9.895677 -9.890719 -9.890708 -9.890638 -9.885423 -9.880876 -9.875613 -0.999530 -0.923849 -0.748292 -0.718313 -0.694728 -0.684395 -0.658943 -0.617145 -0.603793 -0.557990 -0.523350 -0.516637 -0.502878 -0.464294 -0.441832 -0.437587 -0.414941 -0.413673 -0.403153 -0.388951 -0.385129 -0.376414 -0.363990 -0.361753 -0.355812 -0.346008 -0.341655 -0.328602 -0.325872 -0.317933 -0.305037 -0.300057 -0.291614 -0.290043 -0.285951 -0.280428 -0.278103 -0.273730 -0.250658 -0.227378 -0.207448 -0.043352 -0.022871 0.059910 0.082653 0.086654 0.094682 0.098389 0.110536 0.112235 0.118543 0.125673 0.135431 0.136177 0.142419 0.147709 0.152107 0.158202 0.166076 0.169962 0.171130 0.175144 0.177054 0.180937 0.183086 0.188154 0.193593 0.197965 0.199273 0.206396 0.217306 0.223443 0.231484 0.238741 0.244244 0.247877 0.257777 0.263176 0.266536 0.271509 0.272876 0.279857 0.286099 0.295904 0.303073 0.316369 0.323945 0.334296 0.337984 0.347639 0.359424 0.371529 0.375137 0.380428 0.386695 0.402456 0.413566 0.418906 0.433685 0.449920 0.454904 0.472606 0.485173 0.494679 0.496583 0.504776 0.531622 0.556509 0.567195 0.586735 0.613369 0.623431 0.639230 0.643941 0.699862 0.717635 0.741805 0.762739 0.819446 0.843494 0.856227 0.861272 0.889512 0.893956 0.913205 0.930178 0.967256 0.982178 1.005837 1.014455 1.030388 1.039117 1.046732 1.058336 1.070631 1.076374 1.085465 1.092578 1.100974 1.109527 1.120400 1.145892 1.156349 1.167896 1.185389 1.199560 1.219715 1.253971 1.265675 1.291007 1.321684 1.377309 1.430636 1.481706 1.647563 1.739605 22.369941 22.405823 22.520825 22.565579 22.588588 22.608626 22.615280 22.658154 22.661147 22.674218 22.689665 22.752800 41.506345 41.533176 29.116097 29.117154 15.958320 15.957626 15.955977 15.954954 15.955606 15.957220 15.959392 15.956872 15.957937 15.958819 15.957716 15.957718 2.487473 2.814014 1.457571 1.360248 1.459977 1.435515 1.450220 1.515648 1.454017 1.516698 1.306859 1.276382 1.760182 1.289329 1.286492 1.131279 1.646981 1.019652 1.057623 1.476894 1.050819 1.026203 1.240119 1.149365 1.157808 1.325086 1.208283 1.456308 1.137684 1.200814 1.162701 1.799395 1.395772 1.326623 1.304673 1.344987 1.087319 1.172789 2.207400 2.329196 1.410386 2.200533 1.698723 1.754533 1.102239 1.041509 1.272917 1.074431 1.106910 1.166186 1.122098 1.050475 1.242293 1.053479 1.201542 1.073667 1.166077 1.010193 1.233240 1.166882 1.154302 1.129657 1.126028 1.194166 1.097760 1.098792 1.184637 1.405740 1.165380 1.525267 1.246845 1.332460 1.447001 1.373929 1.570004 1.340982 1.321507 1.310791 1.349639 1.350673 1.492030 1.378659 1.427778 1.345857 1.324640 1.473903 1.740486 1.449444 1.683191 1.714048 1.738652 1.788026 1.790689 1.703420 1.959657 1.770483 1.949312 1.971844 2.317239 2.115935 2.200333 2.537324 2.164287 2.297358 2.735864 2.425255 2.291082 2.116392 1.729867 1.739754 2.380187 1.941665 1.921960 2.609405 2.301993 2.562730 2.266632 2.230122 2.786195 2.701251 3.037078 2.823735 2.982787 3.008812 2.874653 3.077177 2.867732 3.063566 2.613562 3.008022 2.768033 2.921142 2.628606 2.566474 2.728038 2.602901 2.715279 2.670006 2.629185 2.758430 2.645999 2.673268 2.641392 2.597134 2.635970 2.555914 2.735635 2.922141 2.768769 2.693727 2.815226 2.868021 2.820013 2.836480 5.209714 4.957915 57.405404 57.410227 57.416795 57.410312 57.396600 57.388778 57.396175 57.386537 57.381842 57.376608 57.390777 57.397618 105.846713 105.846403 6.168363809962D+02 PT11104.500S 2017-07-29T08:35:09.000+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 33 34 35 36 O O 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 -0.218750 -0.230806 -0.451072 0.498213 -0.358700 -0.541513 -0.414515 -0.392662 -0.358716 -0.479041 -0.690423 -0.698900 0.280575 -0.762003 0.216866 0.203271 0.212888 0.222590 0.204071 0.205916 0.228637 0.206356 0.212199 0.200092 0.201562 0.231805 0.243544 0.222937 0.214171 0.211795 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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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13245 0.85925 0.95404 0.89750 1.07745 1.19798 1.12746 0.27107 0.39782 0.34103 1.13253 0.85916 0.97508 0.86003 1.19208 1.04266 1.14148 0.41794 0.25480 0.38152 1.17427 0.81418 0.72368 0.65054 0.87205 0.89186 0.90882 0.10409 0.14507 0.16026 1.17444 0.81400 0.75578 0.37297 0.89439 0.84965 0.81878 -0.13737 -0.09871 0.01918 1.17433 0.81426 0.72703 0.60638 0.86338 0.87500 0.90636 0.05597 0.12421 0.19518 1.17426 0.81413 0.72034 0.70299 0.92901 0.85859 0.88677 0.21376 0.07100 0.16521 1.17446 0.81398 0.75020 0.55253 0.90624 0.85577 0.81375 0.06787 0.20127 0.24576 1.17431 0.81428 0.72561 0.61223 0.92816 0.83919 0.88097 0.20050 0.05548 0.14435 1.17431 0.81429 0.72479 0.60677 0.86022 0.88308 0.90642 0.08255 0.12941 0.16471 1.17441 0.81405 0.74322 0.71979 0.86557 0.94915 0.77607 0.12520 0.22482 0.11922 1.17426 0.81437 0.72567 0.68283 0.91617 0.88863 0.89491 0.22576 0.17747 0.18966 1.17426 0.81436 0.72490 0.68514 0.90666 0.88585 0.90693 0.20917 0.17342 0.21342 1.17470 0.81404 0.81517 0.21993 0.77768 0.82385 0.81916 0.09409 0.07807 0.08792 1.17417 0.81433 0.72749 0.71280 0.92388 0.92980 0.89057 0.19935 0.20466 0.17421 0.51496 0.27653 0.50986 0.29247 0.51539 0.28039 0.51224 0.27912 0.51370 0.29477 0.51300 0.28044 0.51627 0.26594 0.51346 0.25705 0.51414 0.28242 0.51382 0.29324 0.51428 0.28900 0.50707 0.24976 0.51558 0.25343 0.51121 0.26758 0.51041 0.27219 0.51132 0.28398 0.51124 0.27228 0.51073 0.27768 0.51083 0.27902 0.50273 0.24861 0.50400 0.24724 0.50543 0.25110 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 O O 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 -0.256054 -0.257279 -0.444823 0.536892 -0.342107 -0.536061 -0.381850 -0.375079 -0.346542 -0.511493 -0.689738 -0.694110 0.295383 -0.751253 0.208508 0.197669 0.204223 0.208644 0.191533 0.206559 0.217796 0.229493 0.203447 0.192942 0.196718 0.243173 0.230995 0.221208 0.217404 0.204695 0.216481 0.211583 0.210148 0.248662 0.248767 0.243468 0.00000 5.77957933e-01 5.20385610e-01 1.37164787e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4690 1.3227 0.3486 2.0073 -87.9244 -90.0827 -83.9529 -7.0439 -4.5155 -1.3095 -0.6044 -2.7627 3.3671 -7.0439 -4.5155 -1.3095 -42.9318 32.8491 -22.4684 -12.5070 44.3857 9.8136 -29.1434 15.6809 -13.3018 -4.5673 -4830.4744 -1621.6157 -470.5317 -618.1729 -30.7287 -468.5789 -7.5148 59.6841 -11.1280 -1108.1474 -843.3738 -345.3957 -6.3832 18.0896 -156.0275 0 -620.0895198 6.137E-9 6.155E-6 -0.4493666,-2.0539985,2.5033651,-5.2369934,-3.3571849,-0.9735675 C01 [X(C12H22O2)] 0.5779579 0.5203856 0.1371648 @ -0.000005014 0.000019472 0.000020723 -0.000005202 -0.000004414 -0.000005239 0.000001144 0.000006939 0.000005075 -0.000003579 -0.000001755 0.000005642 -0.000009549 -0.000002698 0.000003050 -0.000004350 -0.000007951 0.000000790 0.000002132 0.000003044 -0.000005915 0.000001370 0.000007508 -0.000012933 0.000005421 0.000001021 -0.000000135 0.000013150 -0.000005327 -0.000018375 0.000002280 -0.000005023 -0.000008791 -0.000000089 0.000000109 0.000010928 -0.000005820 -0.000004036 0.000009091 0.000001496 -0.000022423 0.000006526 -0.000000398 -0.000000243 -0.000005661 -0.000000010 0.000005209 0.000001072 0.000000301 -0.000000300 -0.000003382 0.000002285 -0.000000154 -0.000005113 0.000000913 0.000003477 0.000006172 0.000002398 -0.000003107 0.000001990 0.000001729 0.000006819 0.000007893 0.000000240 0.000002422 -0.000005948 -0.000000859 0.000004461 -0.000004925 -0.000000501 0.000001096 0.000005434 -0.000001004 -0.000001087 0.000002801 0.000002498 0.000003909 -0.000000494 0.000000489 0.000006043 0.000005451 0.000000313 0.000000937 -0.000012582 -0.000000279 -0.000003170 -0.000009537 -0.000001504 -0.000001825 -0.000010993 -0.000000530 -0.000001051 0.000004962 0.000000375 -0.000006345 0.000006296 -0.000001353 -0.000000453 0.000009513 0.000001149 0.000001695 0.000001085 -0.000001284 -0.000001053 -0.000000119 0.000001641 -0.000001746 -0.000004355 176.12719999999996 AuxInfo=1/0/N:12,11,14,9,8,5,3,6,7,10,13,4,2,1/CRV:9.3,11.3,12.3,13.1/rA:36OO1CC3CCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s6;s5;s1s4;s8;s9;s1s2;s13;s3;s3;s6;s6;s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000103821 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:12,11,14,9,8,5,3,6,7,10,13,4,2,1/CRV:9.3,11.3,12.3,13.1/rA:36OO1CC3CCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s6;s5;s1s4;s8;s9;s1s2;s13;s3;s3;s6;s6;s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15007.inp" -scrdir="/scratch/" chk=000103821-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103821 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 16 16 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 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 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 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 (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| 0.000159 0.000038 0.090169 0.028852 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.556932e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 889.6031725558 184 424 184 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 36 36 36 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 0 176.12719999999996 AuxInfo=1/0/N:12,11,14,9,8,5,3,6,7,10,13,4,2,1/CRV:9.3,11.3,12.3,13.1/rA:36OO1CC3CCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s6;s5;s1s4;s8;s9;s1s2;s13;s3;s3;s6;s6;s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340632 0.000000 4.865133 6.281795 0.000000 2.489925 3.711827 2.589389 0.000000 5.509169 7.261803 1.554104 3.666287 0.000000 3.110919 3.580154 3.174248 1.521043 4.285345 0.000000 3.502972 5.027486 1.512702 1.366017 2.548776 2.562768 0.000000 4.016806 3.627270 4.096328 2.575988 5.451606 1.555738 3.566442 0.000000 6.990809 8.620919 2.581831 5.014399 1.545574 5.381161 3.926139 6.395309 0.000000 1.509873 2.805802 3.936557 1.514201 4.877238 2.577391 2.478241 3.258698 6.328481 0.000000 5.114181 4.338504 5.161650 3.938125 6.404969 2.569121 4.896815 1.543398 7.143707 4.648270 0.000000 7.882991 9.702402 3.962231 6.202411 2.573542 6.619710 5.121517 7.770787 1.544013 7.410868 8.482075 0.000000 1.398254 1.253561 5.956555 3.443333 6.708755 3.557173 4.661081 4.109037 8.131403 2.484661 4.922336 9.067232 0.000000 2.388707 2.469549 7.006089 4.662832 7.517242 4.706405 5.778734 5.417107 8.930045 3.802470 6.016947 9.682426 1.514469 0.000000 5.093601 6.214771 1.105887 2.758966 2.186665 2.763066 2.174328 3.585719 2.821680 4.255311 4.396216 4.257777 5.999235 7.043047 0.000000 5.636988 6.930157 1.111164 3.285765 2.172731 3.923961 2.149952 4.527949 2.774175 4.506374 5.628047 4.218449 6.721795 7.874878 1.774008 0.000000 3.986923 4.626259 2.768428 2.170751 3.748891 1.105606 2.713077 2.179331 4.627539 3.504197 2.770961 5.864357 4.516067 5.511668 2.058318 3.585851 0.000000 2.717720 3.033926 4.048151 2.158656 4.927464 1.108886 3.332712 2.172488 6.068677 2.757315 2.779427 7.162220 2.884638 3.832045 3.655023 4.909283 1.771143 0.000000 5.607900 7.544299 2.188027 4.003065 1.109778 4.929455 2.755143 6.095352 2.180520 4.960771 7.200993 2.803259 6.915935 7.698305 3.099640 2.538408 4.583772 5.545842 0.000000 5.114785 6.939568 2.185140 3.621994 1.108356 4.094087 2.806325 5.454062 2.184657 4.781827 6.299877 2.807356 6.266808 6.897283 2.531911 3.088989 3.534084 4.506989 1.775383 0.000000 3.660936 5.405122 2.208985 2.115959 2.858641 3.536350 1.103073 4.465527 4.280405 2.626463 5.880319 5.313185 4.947272 6.016155 3.122934 2.547695 3.797928 4.198223 2.612185 3.212442 0.000000 3.680269 2.837238 4.800038 2.819859 6.157972 2.187166 3.969023 1.106532 7.236354 2.949543 2.174110 8.589441 3.557298 4.955143 4.473938 5.193162 3.091481 2.513467 6.664788 6.150645 4.683535 0.000000 4.688533 4.498695 3.760785 2.806908 5.248290 2.184901 3.436511 1.107921 6.067561 3.633839 2.186256 7.533933 4.972909 6.351391 3.287031 3.932563 2.541308 3.087036 5.868546 5.472294 4.295445 1.782349 0.000000 7.519586 9.074622 2.804796 5.383388 2.178330 5.837908 4.191223 6.661646 1.109410 6.667492 7.475339 2.182786 8.678714 9.599384 3.146448 2.536576 5.150133 6.656800 2.532209 3.096477 4.438091 7.479011 6.158099 0.000000 7.165309 8.584206 2.804791 5.111236 2.178775 5.156299 4.229264 6.084098 1.109175 6.540953 6.614720 2.182088 8.176832 8.975913 2.590418 3.088284 4.246333 5.824484 3.094312 2.539361 4.820228 7.029054 5.784721 1.774985 0.000000 2.116284 2.308839 4.619778 2.186786 5.750062 2.838430 3.246700 2.963939 7.129381 1.105483 4.332992 8.313061 2.500119 3.983099 4.814016 5.049886 3.891226 3.028656 5.887172 5.730643 3.451369 2.320555 3.341757 7.383581 7.264778 0.000000 2.076822 3.648328 4.089991 2.177165 4.879816 3.525716 2.582191 4.218018 6.372592 1.101806 5.671502 7.367854 3.213806 4.367212 4.662458 4.530562 4.330595 3.788722 4.715524 4.892207 2.246882 3.909286 4.406835 6.630904 6.763202 1.812490 0.000000 5.908999 4.824443 5.958541 4.766437 7.292872 3.535288 5.696907 2.200275 7.975106 5.345053 1.105298 9.369881 5.607451 6.749481 5.211731 6.274576 3.790064 3.796409 8.065675 7.282757 6.628715 2.525091 2.531662 8.200633 7.434659 4.840907 6.331151 0.000000 4.911896 3.921885 5.764986 4.253945 6.876252 2.834070 5.365870 2.195083 7.697763 4.775597 1.106230 8.935087 4.485704 5.384588 5.030199 6.375453 3.131548 2.589184 7.660549 6.602763 6.324451 2.526807 3.108949 8.151700 7.170299 4.481850 5.861599 1.785785 0.000000 5.713688 5.259557 4.935108 4.252594 6.072779 2.830333 4.992132 2.201299 6.605020 5.238241 1.106848 7.917872 5.680372 6.693736 4.007040 5.404089 2.577174 3.142206 6.980580 5.969705 6.053235 3.104544 2.558394 6.957307 5.944491 5.101937 6.218928 1.787920 1.788291 0.000000 8.916716 10.658028 4.779971 7.135630 3.537378 7.445160 6.059518 8.505123 2.203953 8.404471 9.111400 1.105545 10.069550 10.700258 4.947583 4.900039 6.610456 8.020044 3.820110 3.823534 6.295182 9.383737 8.205551 2.531988 2.528663 9.265276 8.391281 9.955041 9.608640 8.452285 0.000000 7.657765 9.507089 4.284814 6.218701 2.838108 6.535692 5.296049 7.808519 2.197846 7.393275 8.434483 1.106293 8.789438 9.252483 4.475751 4.786070 5.763539 6.918345 3.163798 2.619729 5.554241 8.622948 7.725855 3.108758 2.549136 8.343784 7.421607 9.392682 8.758767 7.866142 1.787309 0.000000 7.997705 9.959571 4.287856 6.449966 2.841616 7.092513 5.269913 8.272037 2.198283 7.511210 9.131299 1.106441 9.266172 9.867536 4.822990 4.450147 6.465162 7.640242 2.618454 3.170143 5.229074 8.999110 8.013349 2.547572 3.108460 8.452785 7.306004 10.015517 9.586123 8.663110 1.787162 1.785571 0.000000 2.741587 3.107926 7.522837 5.208722 7.958152 5.512678 6.206312 6.242282 9.428127 4.141611 6.979526 10.110145 2.154057 1.104721 7.700499 8.349486 6.346111 4.742346 7.991980 7.366755 6.253741 5.707056 7.098453 10.070050 9.587762 4.353485 4.451179 7.683313 6.410514 7.680244 11.164798 9.695688 10.181585 0.000000 2.572734 3.238817 6.711170 4.618499 7.034137 4.609133 5.621867 5.569003 8.394120 4.041908 6.105499 9.027669 2.162544 1.102464 6.721190 7.670264 5.235115 3.672821 7.254741 6.293347 5.912440 5.318157 6.507337 9.155474 8.420088 4.460617 4.605612 6.961711 5.459782 6.621112 10.033310 8.504622 9.242964 1.778596 0.000000 3.326714 2.631452 7.815433 5.428339 8.400181 5.229632 6.635630 5.731567 9.764861 4.619270 6.097053 10.554584 2.151248 1.099591 7.739079 8.679397 6.031911 4.277015 8.660152 7.767225 6.959968 5.210942 6.738560 10.442322 9.720678 4.606161 5.282080 6.734441 5.323761 6.826518 11.542290 10.100108 10.805755 1.796237 1.808177 0.000000 C12H22O2 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 0 176.12719999999996 AuxInfo=1/0/N:12,11,14,9,8,5,3,6,7,10,13,4,2,1/CRV:9.3,11.3,12.3,13.1/rA:36OO1CC3CCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s6;s5;s1s4;s8;s9;s1s2;s13;s3;s3;s6;s6;s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8935216 0.2582390 0.2217781 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= 8256 NPrTT= 40830 LenC2= 7361 LenP2D= 23637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.28D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 180 180 180 180 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.692495523208 -619.701014192870 -0.008518669662 -619.911967155428 -0.210952962558 -619.202579426213 0.709387729215 -620.029428810370 -0.826849384157 -620.086545181412 -0.057116371042 -620.089310738102 -0.002765556690 -620.089506040952 -0.000195302850 -620.089530743809 -0.000024702857 -620.089536242746 -0.000005498937 -620.089515289590 0.000020953156 -620.089515384373 -0.000000094782 -620.089515364782 0.000000019591 -620.089515447232 -0.000000082450 -620.089515456822 -0.000000009590 -620.089515457096 -0.000000000274 -620.089515457128 -0.000000000032 -620.089515457115 0.000000000013 -620.089515457 18 6.168364019088e+02 -3.222907514686e+03 1.096378424764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024891. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 2.20D+02 9.15D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 7.62D+01 1.96D+00. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 1.68D-01 3.57D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 3.57D-05 4.81D-04. 44 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 1.43D-09 3.88D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 3.15D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 479 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.063 5.092 129.426 10.040 0.711 113.302 273.630 22.076 207.176 22.605 0.083 186.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1681.700S 2017-07-29T08:42:46.000+02:00 -18.79917 -18.75763 -10.02761 -9.94816 -9.90752 -9.90635 -9.90006 -9.89568 -9.89072 -9.89070 -9.89064 -9.88541 -9.88088 -9.87560 -0.99953 -0.92385 -0.74829 -0.71831 -0.69472 -0.68439 -0.65894 -0.61714 -0.60379 -0.55799 -0.52334 -0.51664 -0.50288 -0.46429 -0.44183 -0.43759 -0.41494 -0.41367 -0.40315 -0.38895 -0.38513 -0.37642 -0.36399 -0.36175 -0.35581 -0.34601 -0.34165 -0.32860 -0.32587 -0.31793 -0.30504 -0.30006 -0.29161 -0.29004 -0.28595 -0.28043 -0.27810 -0.27373 -0.25066 -0.22738 -0.20745 -0.04335 -0.02287 0.05991 0.08265 0.08666 0.09468 0.09840 0.11054 0.11224 0.11855 0.12567 0.13543 0.13618 0.14242 0.14772 0.15211 0.15820 0.16607 0.16996 0.17113 0.17515 0.17706 0.18094 0.18309 0.18816 0.19360 0.19797 0.19927 0.20639 0.21731 0.22344 0.23149 0.23874 0.24425 0.24787 0.25778 0.26318 0.26653 0.27152 0.27288 0.27986 0.28610 0.29591 0.30308 0.31638 0.32395 0.33430 0.33798 0.34763 0.35944 0.37152 0.37515 0.38042 0.38670 0.40245 0.41357 0.41891 0.43371 0.44993 0.45490 0.47261 0.48517 0.49470 0.49657 0.50477 0.53162 0.55651 0.56719 0.58676 0.61337 0.62343 0.63919 0.64395 0.69986 0.71765 0.74180 0.76276 0.81946 0.84350 0.85623 0.86127 0.88951 0.89396 0.91321 0.93017 0.96725 0.98218 1.00584 1.01445 1.03039 1.03912 1.04673 1.05834 1.07064 1.07638 1.08547 1.09258 1.10097 1.10953 1.12040 1.14589 1.15636 1.16790 1.18539 1.19956 1.21972 1.25397 1.26568 1.29101 1.32168 1.37730 1.43066 1.48171 1.64756 1.73962 22.36994 22.40582 22.52082 22.56559 22.58859 22.60863 22.61528 22.65816 22.66115 22.67422 22.68967 22.75280 41.50634 41.53317 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 O O 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 -0.256038 -0.257250 -0.444884 0.536885 -0.342092 -0.536141 -0.381653 -0.374958 -0.346510 -0.511519 -0.689758 -0.694119 0.295316 -0.751238 0.208529 0.197691 0.204196 0.208639 0.191523 0.206557 0.217737 0.229467 0.203406 0.192937 0.196702 0.243199 0.230988 0.221203 0.217394 0.204690 0.216480 0.211582 0.210146 0.248660 0.248766 0.243467 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 C C C C C C C C C C C C -0.256038 -0.257250 -0.038665 0.536885 0.055988 -0.123306 -0.163915 0.057914 0.043129 -0.037333 -0.046471 -0.055911 0.295316 -0.010344 0.00000 -6.84897807e-01 -3.71221123e-01 1.30646872e-01 1.83062901e+02 5.09160925e+00 1.29425523e+02 1.00402746e+01 7.10530958e-01 1.13301532e+02 -11.2152 -0.0004 0.0003 0.0005 4.1035 8.2747 16.2705 28.7344 40.2180 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1431 28.5964 40.1707 44.4844 46.4472 64.7520 68.8591 90.1807 99.5873 108.3982 170.8582 199.4212 213.7975 222.8689 230.7115 274.4362 289.1206 314.1614 343.6278 398.5222 445.1735 479.1889 528.0936 558.6781 601.8271 631.8964 727.1266 743.8884 773.2456 780.4749 813.5118 857.7913 873.9100 890.9127 901.3671 919.3842 928.4886 984.3098 994.7149 1010.8591 1041.6871 1042.9139 1052.6507 1068.1805 1087.6221 1094.1389 1103.5322 1133.7279 1198.0857 1201.4742 1218.9013 1237.0874 1241.4422 1256.3855 1270.9877 1275.0025 1285.4237 1290.1705 1316.6967 1334.3304 1347.2587 1347.7258 1377.7677 1382.8290 1388.4740 1388.6706 1453.4743 1454.7821 1457.3148 1460.8102 1466.1446 1471.1850 1475.2950 1476.4177 1476.6966 1479.8961 1487.0289 1493.1113 1642.6228 1677.1119 2955.0778 2961.5050 2970.5077 2971.9149 2972.9826 2976.8221 2987.9410 3002.3520 3007.4253 3014.9623 3021.4419 3026.6263 3042.1305 3047.5742 3061.9839 3070.0761 3071.9793 3072.2395 3074.7558 3095.6355 3097.7020 3142.1133 3.3442 3.8400 2.5975 2.5970 1.6152 1.7284 1.6567 2.6835 3.4432 2.2592 3.6626 3.5352 2.6296 1.1717 1.2229 3.5348 2.3874 2.7831 2.6755 3.1364 2.8321 2.5490 3.0189 3.0571 3.3661 4.0783 1.0875 1.1212 2.3620 1.8107 2.2995 1.3665 1.3898 1.8012 2.4698 2.6047 1.4326 2.0913 2.0083 3.0274 1.6552 2.0730 2.1388 2.5292 1.5513 2.1275 2.0708 2.2046 2.4905 2.0460 1.5615 1.2383 1.2122 1.4717 1.2774 1.2150 1.0729 1.1185 1.4112 1.4007 1.4603 1.4651 1.4962 1.2558 1.2139 1.2160 1.0659 1.0515 1.0935 1.1019 1.0704 1.0649 1.0688 1.0426 1.0424 1.0659 1.0810 1.0960 8.4775 7.3625 1.0643 1.0591 1.0610 1.0368 1.0366 1.0603 1.0607 1.0972 1.0371 1.0593 1.0968 1.0962 1.1002 1.0998 1.0919 1.1005 1.0996 1.0999 1.1008 1.1052 1.0964 1.1015 0.0005 0.0019 0.0025 0.0030 0.0021 0.0043 0.0046 0.0129 0.0201 0.0156 0.0630 0.0828 0.0708 0.0343 0.0384 0.1569 0.1176 0.1618 0.1861 0.2935 0.3307 0.3449 0.4961 0.5622 0.7183 0.9595 0.3388 0.3655 0.8321 0.6499 0.8966 0.5924 0.6254 0.8423 1.1823 1.2972 0.7277 1.1938 1.1708 1.8226 1.0582 1.3284 1.3963 1.7003 1.0812 1.5006 1.4858 1.6696 2.1063 1.7401 1.3669 1.1165 1.1008 1.3687 1.2158 1.1637 1.0445 1.0970 1.4415 1.4693 1.5617 1.5679 1.6734 1.4148 1.3789 1.3816 1.3267 1.3111 1.3683 1.3854 1.3557 1.3580 1.3705 1.3391 1.3393 1.3754 1.4084 1.4396 13.4771 12.2012 5.4761 5.4726 5.5159 5.3952 5.3983 5.5358 5.5793 5.8273 5.5268 5.6732 5.8992 5.9166 5.9988 6.0185 6.0319 6.1112 6.1137 6.1168 6.1315 6.2400 6.1985 6.4074 0.1423 0.3225 0.9805 0.3336 2.3865 0.4716 0.2507 1.0888 1.9257 0.0826 1.7051 1.9178 2.1246 0.3003 0.3345 0.7215 1.9052 8.3566 1.2906 4.6915 2.8765 3.9013 4.9266 4.7134 5.9677 2.7696 8.1804 10.3385 10.3329 7.1595 0.8643 26.0725 4.1412 4.7948 40.2975 77.7206 1.4711 15.1058 83.1811 0.7674 13.7578 1.9522 0.1112 2.8926 23.9265 8.8998 11.4513 0.6139 200.7218 108.9583 3.2829 11.6340 17.1181 0.6298 0.8575 0.2878 0.3552 0.7563 0.1546 0.4244 1.5410 4.3198 5.0062 56.1300 12.3103 10.2796 29.5985 14.1049 1.9521 19.9146 0.4537 3.0037 2.1378 12.6387 12.9799 10.1907 17.5557 17.4249 183.5483 4.2956 17.0053 2.1287 70.5188 34.3428 47.9883 8.3367 48.6331 3.4032 3.1763 26.5357 5.3169 5.2140 27.7427 7.3156 32.2431 91.8183 87.7840 47.1936 66.1867 16.5974 8.6144 10.9604 8 8 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 0.02 0.01 0.05 0.04 -0.01 -0.12 -0.01 0.01 0.16 0.00 -0.01 0.09 -0.09 -0.02 0.00 0.05 0.01 0.05 -0.02 -0.01 0.14 0.03 -0.01 -0.02 -0.08 0.00 -0.02 -0.03 -0.03 0.06 0.09 0.02 -0.06 -0.17 -0.03 -0.21 0.05 0.01 -0.04 0.11 0.05 -0.04 0.01 -0.08 0.27 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