Gaussian 09 GINC-KIMIK2020 CBGUSER 000138244 EM64L-G09RevD.01 11-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 148.1171 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,2,3,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:34O1CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;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-3525.inp" -scrdir="/scratch/" chk=000138244.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138244 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 16 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 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 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 (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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 4 7 8 9 5 10 11 12 6 13 14 6 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.2318 1.5453 1.5378 1.5413 1.537 1.5452 1.5371 1.5378 1.5414 1.5204 1.0947 1.0979 1.5206 1.0949 1.0979 1.0963 1.0956 1.0946 1.095 1.0966 1.096 1.0957 1.0957 1.0957 1.0963 1.0955 1.0949 1.0951 1.0957 1.0961 1.0959 1.0959 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 4 7 7 8 5 5 5 10 10 11 2 2 2 6 6 13 3 3 3 6 6 15 1 1 4 2 2 2 17 17 18 2 2 2 20 20 21 2 2 2 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 3 3 3 32 32 33 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 7 8 9 8 9 9 10 11 12 11 12 12 6 13 14 13 14 14 6 15 16 15 16 16 4 5 5 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 111.2707 108.0427 111.2934 108.361 109.2894 108.4908 111.2995 111.2837 108.0409 109.2742 108.4798 108.3695 114.8152 109.4726 110.3715 109.1522 106.9445 105.6672 114.8021 109.6808 110.4067 108.8849 106.8498 105.8014 121.1178 121.1225 117.7597 110.8738 111.0477 112.0953 107.4628 106.7762 108.372 112.3706 110.7273 111.3026 106.6347 108.2089 107.3512 111.0936 110.8308 111.5048 107.7053 107.7548 107.7854 110.9286 111.2787 111.725 107.4534 106.8947 108.3544 111.6984 111.1347 111.0801 107.9117 107.1731 107.6458 111.3035 111.1842 111.1536 107.6325 107.628 107.7612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 7 7 7 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 2 2 13 13 14 14 3 3 15 15 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 6 6 6 6 13 14 6 13 14 6 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 6 15 16 6 15 16 6 15 16 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 5 1 5 1 5 1 4 1 4 1 4 -62.7045 60.4483 176.3506 56.1327 179.2855 -64.8122 175.142 -61.7052 54.1971 -175.6957 -56.2978 65.0818 65.658 -174.9441 -53.5645 -52.3893 67.0086 -171.6118 -66.933 173.9409 54.6129 53.7385 -65.3875 175.2845 172.2933 53.1672 -66.1608 -58.451 61.2533 -178.6686 178.256 -62.0396 58.0385 60.2901 179.9945 -59.9275 -62.7051 60.2487 176.4565 59.4424 -177.6038 -61.396 178.2965 -58.7498 57.4581 -173.695 -54.1209 67.1409 63.002 -177.4239 -56.1621 -54.9593 64.6148 -174.1234 -65.8716 54.7054 174.5277 57.4407 178.0178 -62.16 175.4712 -63.9518 55.8705 -179.9363 -59.9483 60.1019 59.29 179.278 -60.6717 -59.2453 60.7427 -179.207 -86.2944 93.6709 150.3815 -29.6532 36.5118 -143.5229 -86.3682 93.6665 150.252 -29.7134 36.404 -143.5613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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 34 34 34 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= 6786 NPrTT= 33214 LenC2= 6453 LenP2D= 21739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.90D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00231 0.00245 0.00255 0.00270 0.00283 0.00285 0.00334 0.00481 0.00759 0.02725 0.03984 0.04247 0.04545 0.04726 0.04818 0.05004 0.05059 0.05285 0.05357 0.05365 0.05387 0.05402 0.05419 0.05426 0.05482 0.05491 0.05522 0.05528 0.05537 0.05540 0.05568 0.05848 0.09069 0.09449 0.12889 0.12983 0.14306 0.14535 0.14700 0.15168 0.15541 0.15711 0.15977 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16037 0.16069 0.16098 0.16210 0.22144 0.22204 0.24914 0.25338 0.26695 0.28216 0.28499 0.28586 0.28746 0.28851 0.28998 0.29752 0.30338 0.31183 0.33821 0.33922 0.33943 0.34063 0.34094 0.34112 0.34125 0.34130 0.34136 0.34145 0.34146 0.34154 0.34163 0.34171 0.34188 0.34227 0.34249 0.34262 0.34278 0.34296 0.34349 0.34937 0.82060 RFO step: Lambda=-8.94444999D-08. 1 2 3 0.00223410 0.00000220 0.00000000 0.00000138 0.00000012 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.39281 2.98101 2.93306 2.92940 2.93331 2.98120 2.93332 2.92940 2.93318 2.88988 2.09063 2.09204 2.89007 2.09067 2.09203 2.09002 2.09169 2.08950 2.08503 2.09111 2.08977 2.09048 2.09118 2.09056 2.09004 2.09176 2.08953 2.08504 2.08974 2.09109 2.09060 2.09055 2.09121 1.93306 1.92619 1.87328 1.91486 1.90613 1.90970 1.93297 1.92604 1.87371 1.91484 1.90583 1.90983 1.99167 1.89243 1.87702 1.91831 1.88673 1.89529 1.99047 1.89238 1.87731 1.91885 1.88739 1.89508 2.10494 2.10488 2.07336 1.92260 1.94494 1.94728 1.87988 1.87733 1.88918 1.94827 1.92151 1.93669 1.89447 1.87460 1.88634 1.93890 1.94311 1.92758 1.88633 1.88210 1.88364 1.92263 1.94496 1.94734 1.87964 1.87755 1.88908 1.94794 1.93667 1.92158 1.87463 1.89464 1.88645 1.92752 1.93921 1.94319 1.88199 1.88351 1.88621 -0.97909 1.16504 -3.07181 1.14493 -2.99412 -0.94779 -3.05846 -0.91432 1.13201 -3.06449 -0.97903 1.13493 1.08803 -3.10970 -0.99574 -1.00504 1.08041 -3.08881 -1.02623 -3.13148 1.06417 1.10854 -0.99672 -3.08426 -3.08376 1.09417 -0.99337 -1.02180 1.08149 -3.10941 -3.11839 -1.01510 1.07718 1.06856 -3.11134 -1.01906 -0.97662 1.16736 -3.06962 1.14722 -2.99199 -0.94579 -3.05584 -0.91186 1.13434 -3.06477 -0.97958 1.13431 1.08801 -3.10999 -0.99609 -1.00503 1.08016 -3.08913 -1.02347 1.06673 -3.12876 1.11107 -3.08192 -0.99422 -3.08152 -0.99132 1.09637 -3.10821 -1.02057 1.08284 1.07841 -3.11714 -1.01372 -1.01771 1.06993 -3.10984 -1.38565 1.75641 2.76755 -0.37358 0.70160 -2.43952 -1.38677 1.75435 2.76694 -0.37512 0.70055 -2.44151 0.00004 -0.00003 0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00004 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00001 -0.00005 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00004 -0.00015 0.00002 0.00003 0.00013 -0.00009 0.00002 0.00002 0.00011 0.00005 0.00002 0.00001 0.00007 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00005 0.00000 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-0.00090 -0.00092 -0.00089 -0.00010 -0.00008 -0.00010 0.00000 0.00002 0.00000 -0.00012 -0.00010 -0.00012 -0.00008 -0.00010 -0.00005 -0.00028 -0.00031 -0.00025 -0.00014 -0.00017 -0.00011 -0.00051 -0.00052 -0.00051 -0.00036 -0.00037 -0.00036 -0.00046 -0.00046 -0.00045 -0.00102 -0.00038 -0.00102 -0.00038 -0.00116 -0.00053 -0.00010 -0.00074 -0.00004 -0.00068 -0.00011 -0.00075 0.00002 0.00013 0.00008 0.00008 -0.00018 0.00002 -0.00001 0.00009 -0.00004 0.00007 0.00007 0.00006 0.00008 0.00008 0.00004 0.00008 0.00002 0.00004 -0.00001 0.00005 0.00003 0.00005 0.00004 0.00007 0.00006 0.00003 0.00004 0.00001 0.00002 0.00005 0.00004 0.00005 0.00004 0.00022 -0.00008 0.00007 -0.00014 -0.00011 0.00004 0.00027 -0.00011 -0.00005 -0.00005 -0.00010 0.00003 0.00007 0.00019 0.00004 -0.00012 -0.00017 -0.00002 0.00010 0.00005 -0.00008 -0.00019 -0.00003 0.00016 0.00008 -0.00006 -0.00001 0.00002 0.00013 -0.00023 -0.00011 0.00013 0.00006 -0.00034 0.00009 -0.00008 0.00017 0.00017 0.00000 0.00008 -0.00001 0.00008 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0.00010 0.00005 0.00007 0.00005 0.00006 0.00005 0.00006 0.00002 0.00007 0.00006 0.00007 0.00006 0.00006 0.00006 0.00004 0.00002 0.00007 0.00004 0.00006 0.00006 0.00009 -0.00012 0.00003 -0.00009 -0.00003 0.00013 0.00010 -0.00010 -0.00002 -0.00004 -0.00001 0.00008 -0.00001 0.00019 -0.00002 -0.00004 -0.00020 0.00008 0.00008 -0.00001 -0.00007 -0.00016 -0.00004 0.00020 0.00005 -0.00002 -0.00003 -0.00002 0.00011 -0.00018 -0.00009 0.00014 0.00004 -0.00030 0.00005 -0.00003 0.00015 0.00008 0.00007 0.00008 0.00003 0.00005 -0.00012 -0.00002 -0.00002 -0.00012 0.00001 0.00000 0.00004 0.00010 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00007 -0.00005 0.00007 -0.00002 0.00003 0.00002 -0.00005 -0.00232 -0.00224 -0.00206 -0.00246 -0.00237 -0.00219 -0.00236 -0.00227 -0.00209 -0.00106 -0.00110 -0.00110 -0.00091 -0.00095 -0.00095 -0.00099 -0.00104 -0.00103 0.00213 0.00211 0.00201 0.00211 0.00209 0.00199 0.00210 0.00208 0.00198 -0.00039 -0.00046 -0.00045 -0.00050 -0.00057 -0.00055 -0.00044 -0.00052 -0.00050 0.00009 -0.00007 0.00013 0.00004 -0.00012 0.00008 0.00006 -0.00009 0.00010 0.00014 0.00011 0.00009 0.00023 0.00020 0.00018 0.00016 0.00014 0.00012 0.00006 0.00000 0.00009 0.00009 0.00003 0.00012 0.00011 0.00004 0.00013 -0.00140 -0.00135 -0.00138 -0.00150 -0.00145 -0.00147 -0.00149 -0.00145 -0.00147 0.00058 0.00050 0.00036 0.00028 0.00041 0.00033 -0.00177 -0.00169 -0.00169 -0.00161 -0.00183 -0.00175 2.39287 2.98098 2.93315 2.92952 2.93326 2.98113 2.93333 2.92951 2.93324 2.89000 2.09073 2.09211 2.89022 2.09077 2.09208 2.09009 2.09174 2.08956 2.08507 2.09117 2.08979 2.09055 2.09123 2.09063 2.09010 2.09182 2.08959 2.08508 2.08976 2.09115 2.09064 2.09061 2.09127 1.93315 1.92607 1.87331 1.91477 1.90610 1.90983 1.93307 1.92594 1.87369 1.91480 1.90582 1.90991 1.99166 1.89262 1.87701 1.91827 1.88654 1.89537 1.99055 1.89237 1.87724 1.91869 1.88736 1.89529 2.10499 2.10486 2.07333 1.92258 1.94505 1.94710 1.87979 1.87746 1.88922 1.94797 1.92156 1.93667 1.89462 1.87468 1.88641 1.93898 1.94313 1.92763 1.88621 1.88208 1.88362 1.92251 1.94498 1.94734 1.87967 1.87765 1.88906 1.94791 1.93666 1.92159 1.87460 1.89464 1.88652 1.92747 1.93928 1.94317 1.88202 1.88353 1.88617 -0.98142 1.16280 -3.07387 1.14247 -2.99649 -0.94998 -3.06081 -0.91659 1.12992 -3.06555 -0.98014 1.13383 1.08712 -3.11066 -0.99668 -1.00603 1.07938 -3.08984 -1.02409 -3.12936 1.06618 1.11064 -0.99463 -3.08227 -3.08167 1.09625 -0.99139 -1.02219 1.08102 -3.10986 -3.11889 -1.01567 1.07663 1.06811 -3.11186 -1.01956 -0.97653 1.16729 -3.06949 1.14726 -2.99211 -0.94570 -3.05577 -0.91196 1.13445 -3.06463 -0.97947 1.13440 1.08824 -3.10978 -0.99591 -1.00487 1.08030 -3.08902 -1.02340 1.06673 -3.12867 1.11116 -3.08189 -0.99411 -3.08142 -0.99128 1.09650 -3.10961 -1.02192 1.08147 1.07691 -3.11859 -1.01520 -1.01920 1.06848 -3.11131 -1.38508 1.75690 2.76791 -0.37329 0.70202 -2.43919 -1.38854 1.75267 2.76525 -0.37673 0.69872 -2.44326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000013 0.008545 0.002234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.516043e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 4 7 8 9 5 10 11 12 6 13 14 6 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.2662 1.5775 1.5521 1.5502 1.5522 1.5776 1.5522 1.5502 1.5522 1.5293 1.1063 1.1071 1.5294 1.1063 1.1071 1.106 1.1069 1.1057 1.1033 1.1066 1.1059 1.1062 1.1066 1.1063 1.106 1.1069 1.1057 1.1034 1.1058 1.1066 1.1063 1.1063 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 4 7 7 8 5 5 5 10 10 11 2 2 2 6 6 13 3 3 3 6 6 15 1 1 4 2 2 2 17 17 18 2 2 2 20 20 21 2 2 2 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 3 3 3 32 32 33 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 7 8 9 8 9 9 10 11 12 11 12 12 6 13 14 13 14 14 6 15 16 15 16 16 4 5 5 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 110.7563 110.3628 107.3311 109.7132 109.2129 109.4179 110.7512 110.3539 107.3559 109.7121 109.1961 109.4255 114.1141 108.4284 107.5455 109.9111 108.1019 108.5922 114.0457 108.4252 107.5619 109.942 108.1396 108.5803 120.6044 120.6007 118.7949 110.1566 111.437 111.5712 107.709 107.5628 108.242 111.6276 110.0947 110.9644 108.5454 107.4065 108.0796 111.0908 111.3318 110.4423 108.0786 107.8364 107.9247 110.1584 111.4382 111.5745 107.6952 107.5758 108.2363 111.6089 110.963 110.0987 107.4083 108.5548 108.0854 110.4388 111.1086 111.3366 107.8302 107.9172 108.0721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 7 7 7 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 2 2 13 13 14 14 3 3 15 15 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 6 6 6 13 14 6 13 14 6 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 6 15 16 6 15 16 6 15 16 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 5 1 5 1 5 1 4 1 4 1 -56.0979 66.752 -176.002 65.5996 -171.5505 -54.3044 -175.2367 -52.3868 64.8592 -175.5821 -56.0945 65.0269 62.3395 -178.1728 -57.0514 -57.5846 61.9031 -176.9755 -58.7984 -179.4204 60.9723 63.5144 -57.1076 -176.7149 -176.6867 62.6913 -56.916 -58.545 61.9646 -178.1563 -178.6706 -58.161 61.7181 61.2237 -178.2667 -58.3876 -55.9559 66.8846 -175.8764 65.7309 -171.4286 -54.1896 -175.0865 -52.246 64.993 -175.5984 -56.126 64.9911 62.3385 -178.1891 -57.072 -57.5838 61.8886 -176.9943 -58.6402 61.1194 -179.2645 63.6595 -176.5809 -56.9647 -176.5582 -56.7986 62.8176 -178.0873 -58.4744 62.0423 61.7883 -178.5988 -58.0821 -58.3104 61.3025 -178.1808 -79.392 100.6347 158.569 -21.4043 40.199 -139.7743 -79.4562 100.517 158.5341 -21.4927 40.1388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,2,3,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:34O1CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.280066 0.000000 3.280698 4.724934 0.000000 2.400916 1.545281 3.506551 0.000000 2.401226 3.506806 1.545232 2.603347 0.000000 1.231776 2.582904 2.582912 1.520353 1.520636 0.000000 3.982260 1.537822 4.727823 2.544987 3.389127 3.107836 0.000000 3.099911 1.541257 5.481665 2.497738 4.139964 2.979505 2.496716 0.000000 4.604461 1.536974 5.877772 2.544632 4.848881 3.925445 2.507741 2.498068 0.000000 3.982898 4.728216 1.537061 3.389392 2.544757 3.107857 4.916187 5.766953 5.535914 0.000000 3.210041 5.572439 1.537784 4.234955 2.545114 3.076075 5.834769 6.026207 6.765325 2.507545 0.000000 4.598710 5.811163 1.541365 4.801357 2.497758 3.895614 5.447371 6.619765 6.971653 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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 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|14 H 1S|2S|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 1.13248 0.85918 0.97387 0.85591 1.20532 1.08599 1.09964 0.39858 0.19493 0.37236 1.17438 0.81406 0.72976 0.45418 0.84175 0.86817 0.85774 -0.00500 -0.03369 -0.03135 1.17438 0.81406 0.72988 0.45589 0.84096 0.86853 0.85766 -0.00481 -0.03350 -0.02933 1.17424 0.81404 0.72544 0.67117 0.88053 0.92310 0.89452 0.08380 0.22365 0.16667 1.17424 0.81404 0.72536 0.67193 0.87977 0.92309 0.89472 0.07921 0.21711 0.17070 1.17464 0.81371 0.79301 0.37276 0.84116 0.86864 0.74395 0.07268 0.00374 0.15221 1.17423 0.81424 0.72546 0.70132 0.92552 0.90451 0.89057 0.23400 0.19988 0.17199 1.17423 0.81423 0.72502 0.69840 0.91580 0.88174 0.92270 0.20972 0.13587 0.25136 1.17424 0.81423 0.72690 0.69380 0.89608 0.91411 0.90725 0.18522 0.21774 0.20028 1.17423 0.81424 0.72546 0.70109 0.92556 0.90510 0.89027 0.23268 0.20153 0.16981 1.17423 0.81424 0.72529 0.69715 0.91250 0.88463 0.92521 0.20392 0.14060 0.24735 1.17425 0.81421 0.72692 0.69238 0.90016 0.90951 0.90466 0.19411 0.21339 0.19831 0.51925 0.24942 0.51293 0.25523 0.51899 0.24908 0.51292 0.25646 0.51435 0.26651 0.51594 0.27681 0.51803 0.25423 0.51577 0.25016 0.51575 0.27926 0.51442 0.26056 0.51478 0.26610 0.51571 0.27243 0.51441 0.26568 0.51436 0.26713 0.51597 0.27679 0.51773 0.25506 0.51517 0.25025 0.51436 0.26428 0.51510 0.27917 0.51489 0.26552 0.51506 0.26635 0.51595 0.27218 0.0230 -2.8858 -0.0298 2.8861 -73.5307 -85.0471 -76.0765 0.1277 -0.0880 -0.0680 4.6874 -6.8290 2.1416 0.1277 -0.0880 -0.0680 -0.0464 -4.4452 0.0231 -0.0513 4.6307 -0.4376 0.0151 9.5726 -0.5177 3.1794 -2718.9597 -661.2103 -448.4546 1.9436 -30.3780 0.8754 0.2212 7.1043 0.2945 -577.0630 -532.9954 -179.4079 0.2481 2.3418 0.4461 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 0 148.1171 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,2,3,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:34O1CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.259815 0.000000 3.259260 4.908754 0.000000 2.431785 1.577480 3.610733 0.000000 2.431832 3.612760 1.577581 2.632610 0.000000 1.266218 2.607345 2.606505 1.529257 1.529358 0.000000 3.844741 1.552109 4.964080 2.575442 3.479197 3.061066 0.000000 3.189893 1.550174 5.729786 2.567739 4.418575 3.146602 2.536780 0.000000 4.638136 1.552238 5.966503 2.521258 4.844645 3.920023 2.530643 2.532277 0.000000 3.841921 4.960676 1.552247 3.474568 2.575558 3.058459 5.330569 5.934531 5.677440 0.000000 3.190224 5.730562 1.550172 4.417751 2.567681 3.146656 5.938774 6.205235 6.919738 2.536875 0.000000 4.638656 5.967320 1.552170 4.842484 2.521686 3.919710 5.682219 6.920264 6.969316 2.530436 2.532336 0.000000 3.299413 2.194483 3.443640 1.106316 2.695574 2.171386 2.853488 3.509343 2.666284 3.025648 4.549343 4.481676 0.000000 2.623511 2.183335 4.138039 1.107058 3.445080 2.148546 3.512137 2.727943 2.759512 3.744575 4.704818 5.517491 1.797357 0.000000 3.299710 3.446534 2.194543 2.696474 1.106336 2.171884 3.030112 4.550864 4.485738 2.854666 3.509166 2.665669 2.418761 3.680858 0.000000 2.623894 4.141886 2.183637 3.445974 1.107054 2.149124 3.751993 4.707320 5.521606 3.512349 2.727201 2.761475 3.680604 4.265651 1.797235 0.000000 4.753855 2.194381 6.056630 3.538252 4.552036 4.103221 1.105990 2.798806 2.751032 6.425471 7.006889 6.713297 3.828144 4.352859 4.074749 4.717819 0.000000 4.371756 2.211334 4.724327 2.805461 3.379518 3.345229 1.106876 3.513520 2.806403 4.987705 5.922750 5.228734 2.640647 3.829002 2.615469 3.788410 1.786937 0.000000 3.388052 2.212146 4.595972 2.879447 3.024321 2.776681 1.105716 2.777165 3.509169 5.270939 5.414163 5.265471 3.312540 3.847855 2.776621 2.994008 1.784336 1.792767 0.000000 2.535634 2.209348 5.372336 2.818913 4.049137 2.815172 2.828874 1.103349 3.508327 5.823364 5.645514 6.562709 3.855536 3.059965 4.387476 4.124969 3.216764 3.836744 2.618444 0.000000 4.197440 2.192316 6.684423 3.533763 5.283295 4.142124 2.754513 1.106570 2.795011 6.937616 7.207641 7.776886 4.356165 3.754839 5.294354 5.471901 2.558276 3.789109 3.070786 1.794026 0.000000 3.422436 2.202876 6.101629 2.827575 4.980027 3.543259 3.508836 1.105861 2.760431 6.106398 6.454486 7.425595 3.786665 2.530244 5.212965 5.382027 3.797212 4.378302 3.815940 1.780540 1.790797 0.000000 4.786457 2.206583 6.277571 2.751061 5.326447 4.217996 3.506430 2.798122 1.106233 5.798326 7.103538 7.422591 2.969117 2.528853 5.117871 6.081230 3.781949 3.818682 4.379625 3.801554 3.182559 2.568263 0.000000 5.130675 2.209912 5.829694 2.783917 4.831770 4.194232 2.774105 3.509167 1.106602 5.408820 6.969437 6.667962 2.464297 3.169290 4.270664 5.606878 3.079283 2.593215 3.813025 4.380532 3.802837 3.795887 1.791113 0.000000 5.401386 2.198367 6.915320 3.501945 5.678170 4.777904 2.789712 2.765008 1.106279 6.730266 7.857617 7.855450 3.710333 3.760457 5.274169 6.229581 2.550226 3.182813 3.794876 3.801285 2.569612 3.076055 1.788101 1.789404 0.000000 4.751183 6.052928 2.194535 4.547231 3.538418 4.100792 6.425573 7.002391 6.707595 1.106002 2.798931 2.750807 4.069992 4.709782 3.829119 4.353244 7.518599 6.037962 6.346801 6.868109 8.021552 7.115704 6.764226 6.389518 7.775200 0.000000 4.369013 4.720299 2.211497 3.374265 2.805823 3.342579 4.986671 5.918183 5.223572 1.106911 3.513649 2.806067 2.609809 3.780585 2.642320 3.829821 6.036909 4.455515 5.103107 5.973387 6.839827 6.155598 5.428021 4.764688 6.257625 1.786819 0.000000 3.383941 4.591133 2.212322 3.019254 2.879293 2.773386 5.269289 5.408144 5.259074 1.105732 2.777487 3.509055 2.773263 2.985728 3.313800 3.847264 6.344646 5.102705 5.281188 5.342969 6.463904 5.404163 5.198097 5.138228 6.341469 1.784506 1.792744 0.000000 2.533269 5.371342 2.209114 4.047961 2.817244 2.813637 5.824960 5.643136 6.560797 2.829867 1.103353 3.508156 4.386692 4.122865 3.854507 3.056338 6.869517 5.975681 5.345786 5.068213 6.686671 5.748516 6.615808 6.754073 7.497258 3.218428 3.837513 2.619877 0.000000 3.426874 6.106074 2.202840 4.982064 2.828645 3.546249 6.114143 6.458878 7.428768 3.508859 1.105840 2.759566 5.213188 5.382926 3.786670 2.530835 7.124158 6.162885 5.413769 5.754960 7.385195 6.822521 7.713276 7.535273 8.281611 3.796668 4.378386 3.816680 1.780547 0.000000 4.196254 6.683303 2.192354 5.280373 3.533757 4.140841 6.940924 7.205701 7.773807 2.753477 1.106555 2.796230 5.290919 5.466353 4.356203 3.755019 8.025160 6.843679 6.469571 6.687765 8.233743 7.378221 7.887957 7.750817 8.758386 2.557268 3.788330 3.069355 1.794122 1.790834 0.000000 5.401206 6.915486 2.198276 5.675568 3.502263 4.777188 6.734668 7.857336 7.854480 2.789956 2.764419 1.106298 5.270070 6.224556 3.710209 3.761768 7.780485 6.262561 6.347656 7.498778 8.760529 8.277256 8.221357 7.517168 8.789338 2.550474 3.183193 3.795110 3.801207 3.073647 2.570340 0.000000 4.788666 6.279874 2.206777 5.325434 2.751257 4.218719 5.804424 7.105964 7.424234 3.506470 2.799140 1.106271 5.114383 6.078845 2.967096 2.530940 6.771604 5.433944 5.205850 6.619236 7.893477 7.712055 7.964759 7.204099 8.224190 3.782170 3.818222 4.379875 3.801708 2.568455 3.185460 1.788076 0.000000 5.131277 5.830573 2.209924 4.829347 2.785158 4.194050 5.413693 6.970170 6.668187 2.773238 3.509235 1.106619 4.265973 5.602344 2.464755 3.172733 6.395504 4.770050 5.144509 6.755872 7.754096 7.532711 7.202844 6.215374 7.518357 3.078022 2.592105 3.812298 4.380357 3.795600 3.803415 1.789347 1.791083 0.000000 1.6497714 0.4574841 0.4305789 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= 163 163 163 163 163 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 6786 NPrTT= 33214 LenC2= 6432 LenP2D= 21560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.04D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -506.470280479442 -506.626274254411 -0.155993774969 -506.816538764728 -0.190264510316 -506.208558108949 0.607980655779 -506.821497431511 -0.612939322562 -506.888696093896 -0.067198662385 -506.888969150104 -0.000273056208 -506.889047028436 -0.000077878332 -506.889048421052 -0.000001392617 -506.889082231409 -0.000033810357 -506.889082775065 -0.000000543655 -506.889082771846 0.000000003219 -506.889082789370 -0.000000017524 -506.889082790099 -0.000000000729 -506.889082790508 -0.000000000409 -506.889082790500 0.000000000008 -506.889082790519 -0.000000000018 -506.889082791 17 5.047433403039e+02 -2.730662876813e+03 9.425660799447e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 939524096 MDV= 847885608 LenX= 847885608 LenY= 847858271 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.04465670e-03 -1.13537487e+00 -1.17142005e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 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 0.000623352 0.044789591 -0.000120827 -0.008041157 0.011014525 0.011060347 0.011114699 -0.001225935 -0.001964959 0.005786815 -0.005304459 -0.010644851 -0.007740007 0.001179891 0.006093578 0.000435250 -0.037397917 0.000034463 -0.000101259 -0.003124992 0.000527455 -0.006328589 0.002134092 0.002350137 0.005795770 -0.001683738 -0.005272146 -0.000613083 -0.000565572 -0.002302923 -0.001029669 0.003212312 -0.000821541 -0.001552145 -0.001059259 0.002683301 0.001978467 -0.008567253 0.000104540 -0.005907760 0.005274253 -0.003416137 -0.000603417 -0.008512683 -0.000943861 0.005847764 0.005186934 0.003548454 -0.006013534 -0.000938510 0.001723581 0.003505482 -0.006963319 -0.001108865 0.004438493 0.003163894 0.004011313 0.004649520 0.003206080 0.001706467 -0.006495435 -0.002438358 0.002437376 0.000725323 0.004284459 -0.004121482 -0.001442643 0.003876271 -0.005581663 0.001804936 -0.006975898 -0.002961226 -0.004361581 -0.000214369 0.004489091 0.006037259 -0.000909699 -0.001637770 -0.003685976 -0.006434565 0.001285030 -0.004247388 0.003056463 -0.004640845 -0.004062247 0.004216649 -0.002585117 -0.000000563 0.004167433 0.004574947 0.005817692 -0.003148527 -0.002441532 0.005137915 -0.000581216 -0.003916294 0.001202536 0.003694945 0.005623386 -0.002674820 -0.006411521 0.002228576 0.044789591 0.007279756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -506.896466796443 -506.896516579148 -0.000049782705 -506.896782809670 -0.000266230521 -506.896782524993 0.000000284677 -506.896783285226 -0.000000760234 -506.896783424074 -0.000000138848 -506.896783460618 -0.000000036544 -506.896783461040 -0.000000000422 -506.896783461090 -0.000000000050 -506.896783461068 0.000000000023 -506.896783461 10 5.040956276509e+02 -2.709080485353e+03 9.322285837371e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 939524096 MDV= 847885608 LenX= 847885608 LenY= 847858271 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= 13530 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 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 -18.747041 -9.981049 -9.922365 -9.922351 -9.897508 -9.897487 -9.884133 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0.696704 0.708596 0.761795 0.772561 0.824622 0.839039 0.865687 0.901927 0.940605 0.947013 0.963557 0.965642 0.986490 0.990792 1.026258 1.049926 1.051959 1.065567 1.079420 1.092812 1.111511 1.120713 1.131395 1.151141 1.159092 1.165446 1.178328 1.192590 1.212510 1.230052 1.245526 1.271768 1.292827 1.314625 1.323506 1.336797 1.339927 1.479280 1.720319 22.431051 22.519905 22.573534 22.641102 22.641799 22.643558 22.648396 22.652172 22.660976 22.682315 22.695836 41.563007 29.116738 15.956369 15.961679 15.961678 15.955017 15.955627 15.956465 15.956461 15.956467 15.956526 15.956365 15.956368 2.624709 1.368733 1.329411 1.512770 1.349458 1.334375 1.355923 1.336686 1.351544 1.506903 1.357004 1.409669 1.016018 1.073087 1.050307 0.978072 0.972723 1.308186 1.027764 1.086988 1.247043 1.093785 1.144311 1.277697 1.217196 1.059167 1.067759 1.367092 1.267436 1.263554 1.316324 1.269678 1.274501 1.312537 1.577356 2.296286 2.023088 1.033961 1.047081 1.085541 1.147674 1.108163 1.092315 1.114799 1.122608 1.197925 1.124072 0.972598 1.101385 0.914598 1.264140 0.880737 1.092591 0.928904 1.362764 1.000269 1.414061 1.089212 0.801731 0.980933 1.143641 1.351608 1.390594 1.349564 1.458293 1.656216 1.509941 1.575138 1.558308 1.238011 1.314336 1.118529 1.157358 1.330205 1.292635 1.671329 1.354497 2.166487 1.541983 1.984986 1.892308 2.056342 1.834490 1.060256 1.045919 2.175526 1.885733 2.840256 2.672911 2.034590 1.881430 1.984096 2.402521 1.854702 2.312299 2.047776 2.109092 2.080502 2.264751 2.030740 2.067873 1.764666 2.164169 2.415065 2.415976 2.997286 3.016041 2.471037 2.813616 3.131778 3.146340 3.160427 3.127377 3.090156 2.923286 2.784670 2.698180 2.698274 2.811159 2.637070 2.668151 2.722170 2.634319 2.601815 2.619193 2.730359 2.693626 2.572491 2.667586 2.765396 2.706601 2.702188 2.678895 2.686649 2.827847 2.740758 2.710339 3.013400 3.027789 5.194644 57.417204 57.414309 57.399724 57.396383 57.399146 57.397721 57.399052 57.394350 57.379825 57.387524 57.380991 105.843265 5.040956276509D+02 PT1579S 2017-07-11T15:46:29.000+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 O 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 -0.178252 0.329989 0.326285 -0.557152 -0.550163 0.163504 -0.741734 -0.729068 -0.729851 -0.739973 -0.725118 -0.727921 0.231331 0.231836 0.231930 0.230615 0.219138 0.207251 0.227735 0.234073 0.204989 0.225015 0.219114 0.211864 0.219915 0.218506 0.207236 0.227208 0.234575 0.221352 0.205729 0.219583 0.218589 0.211870 0.00000 -9.89749 -9.88413 -9.88412 -9.88394 -9.88394 -9.87339 -9.87338 -0.94117 -0.75045 -0.74353 -0.66400 -0.62570 -0.61696 -0.61494 -0.61070 -0.60953 -0.50259 -0.48001 -0.45446 -0.41947 -0.41244 -0.41236 -0.39445 -0.39437 -0.37911 -0.37024 -0.36531 -0.34542 -0.34538 -0.33281 -0.33206 -0.32555 -0.31577 -0.31538 -0.31270 -0.30818 -0.28724 -0.28602 -0.28315 -0.28114 -0.27728 -0.27029 -0.18878 -0.06553 0.06165 0.08443 0.10095 0.10165 0.10606 0.11353 0.12261 0.12579 0.13391 0.13546 0.13933 0.14299 0.14820 0.15567 0.16318 0.16344 0.16651 0.16752 0.17041 0.17303 0.17623 0.17869 0.18846 0.19195 0.21533 0.21979 0.22607 0.23190 0.23671 0.24685 0.24857 0.27615 0.27950 0.28069 0.28810 0.28960 0.29029 0.29929 0.30577 0.33191 0.33978 0.34659 0.34724 0.35457 0.36177 0.38081 0.38709 0.38835 0.40078 0.40911 0.41546 0.42624 0.44531 0.47659 0.48002 0.50093 0.50421 0.50942 0.51947 0.53396 0.53600 0.56375 0.57079 0.60970 0.69670 0.70860 0.76180 0.77256 0.82462 0.83904 0.86569 0.90193 0.94060 0.94701 0.96356 0.96564 0.98649 0.99079 1.02626 1.04993 1.05196 1.06557 1.07942 1.09281 1.11151 1.12071 1.13139 1.15114 1.15909 1.16545 1.17833 1.19259 1.21251 1.23005 1.24553 1.27177 1.29283 1.31463 1.32351 1.33680 1.33993 1.47928 1.72032 22.43105 22.51991 22.57353 22.64110 22.64180 22.64356 22.64840 22.65217 22.66098 22.68232 22.69584 41.56301 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 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 -18.74704 -9.98105 -9.92237 -9.92235 -9.89751 -9.89749 -9.88413 -9.88412 -9.88394 -9.88394 -9.87339 -9.87338 -0.94117 -0.75045 -0.74353 -0.66400 -0.62570 -0.61696 -0.61494 -0.61070 -0.60953 -0.50259 -0.48001 -0.45446 -0.41947 -0.41244 -0.41236 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|14 H 1S|2S|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 1.13254 0.85914 0.97558 0.86623 1.21393 1.06335 1.08941 0.41342 0.20950 0.38410 1.17444 0.81405 0.72851 0.47979 0.82629 0.86411 0.84847 0.00565 -0.02171 -0.01847 1.17444 0.81405 0.72853 0.47967 0.82654 0.86409 0.84819 0.00498 -0.02135 -0.01828 1.17430 0.81407 0.72525 0.67694 0.86672 0.91462 0.88942 0.07438 0.20017 0.16955 1.17430 0.81407 0.72522 0.67714 0.86738 0.91265 0.89065 0.07656 0.19623 0.17182 1.17471 0.81373 0.79375 0.39524 0.84058 0.85523 0.72577 0.08397 -0.00517 0.15847 1.17427 0.81427 0.72397 0.70971 0.91970 0.90609 0.87589 0.22190 0.21352 0.15543 1.17426 0.81427 0.72403 0.70339 0.90978 0.87492 0.92048 0.21047 0.14371 0.23732 1.17428 0.81424 0.72547 0.70225 0.89611 0.89804 0.90243 0.19759 0.20141 0.20280 1.17427 0.81427 0.72396 0.70981 0.91952 0.90744 0.87466 0.22137 0.21610 0.15338 1.17426 0.81427 0.72402 0.70342 0.90873 0.87609 0.92040 0.20947 0.14564 0.23644 1.17428 0.81424 0.72547 0.70229 0.89674 0.89622 0.90361 0.19858 0.19824 0.20508 0.51368 0.27408 0.50845 0.27237 0.51365 0.27399 0.50846 0.27223 0.51049 0.27644 0.51144 0.28665 0.51263 0.26193 0.50948 0.23891 0.51084 0.28950 0.51095 0.28060 0.51093 0.27489 0.51156 0.28019 0.51055 0.27315 0.51049 0.27644 0.51144 0.28668 0.51264 0.26183 0.50945 0.23869 0.51097 0.28066 0.51085 0.28947 0.51054 0.27316 0.51092 0.27487 0.51155 0.28019 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 O 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 -0.207189 0.298867 0.299153 -0.505408 -0.506011 0.163733 -0.714747 -0.712620 -0.714618 -0.714790 -0.712744 -0.714741 0.212241 0.219180 0.212364 0.219310 0.213063 0.201908 0.225440 0.251618 0.199654 0.208449 0.214185 0.208254 0.216298 0.213070 0.201876 0.225527 0.251859 0.208375 0.199681 0.216296 0.214210 0.208258 0.00000 -9.30813880e-03 -1.13438248e+00 -1.66475130e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0237 -2.8833 -0.0423 2.8837 -73.6206 -84.4257 -76.3723 -0.1012 -0.0161 -0.1353 4.5189 -6.2862 1.7672 -0.1012 -0.0161 -0.1353 -0.6080 0.6949 -0.7912 -0.4673 6.8021 -0.2666 -0.0834 10.7395 -0.8148 2.3176 -2891.0874 -638.4469 -460.3089 9.1182 -19.7246 9.6788 -1.5372 29.0018 -1.3540 -611.9852 -557.2983 -181.8697 -0.4971 5.2518 2.8722 0 -506.8967835 4.334E-9 1.761E-5 3.3597231,-4.6736213,1.3138982,-0.0752287,-0.0119384,-0.100569 C01 [X(C11H22O1)] -0.0093081 -1.1343825 -0.0166475 @ -0.000002798 0.000042709 0.000007799 0.000017392 -0.000018319 -0.000041040 -0.000026412 -0.000036524 0.000001877 -0.000035595 -0.000028071 -0.000000985 0.000069205 -0.000001486 0.000006895 -0.000042613 0.000012609 0.000001096 -0.000008880 -0.000010959 0.000011618 -0.000016391 0.000054570 -0.000003963 0.000032593 0.000022687 0.000023748 0.000010700 0.000012257 0.000004448 -0.000005365 0.000025867 0.000017791 0.000001551 -0.000001798 0.000011475 0.000024497 -0.000014884 0.000000981 0.000007799 0.000005323 -0.000012091 -0.000021160 -0.000018621 -0.000003057 0.000010444 0.000020863 -0.000006787 -0.000015764 -0.000006545 -0.000006452 -0.000012138 -0.000012858 0.000008785 0.000013132 0.000019316 -0.000013486 0.000037629 -0.000010400 -0.000012444 -0.000004790 -0.000002160 0.000000159 -0.000009368 -0.000013056 -0.000007907 -0.000004969 -0.000008446 -0.000026042 0.000003276 -0.000009515 -0.000014391 -0.000013665 -0.000008478 -0.000005445 0.000015458 -0.000003043 0.000016319 -0.000007230 -0.000011394 0.000006568 -0.000009343 0.000004096 0.000000025 -0.000010238 0.000005079 -0.000000200 -0.000004991 0.000000578 0.000002866 0.000008855 -0.000003503 -0.000008427 0.000001950 -0.000002944 0.000002048 0.000005762 0.000001256 0.000020515 -0.000008531 -0.000004212 0.000017704 148.1171 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,2,3,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:34O1CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000138244 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,2,3,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:34O1CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;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-18875.inp" -scrdir="/scratch/" chk=000138244-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 000138244 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 16 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 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 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 (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| 0.000092 0.000021 0.025060 0.009770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.426233e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 765.8594981741 164 376 164 48 48 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 34 34 34 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 0 148.1171 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,2,3,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:34O1CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.259815 0.000000 3.259259 4.908755 0.000000 2.431785 1.577480 3.610733 0.000000 2.431831 3.612760 1.577581 2.632610 0.000000 1.266218 2.607345 2.606506 1.529257 1.529359 0.000000 3.844741 1.552110 4.964080 2.575442 3.479197 3.061066 0.000000 3.189893 1.550174 5.729786 2.567738 4.418574 3.146601 2.536780 0.000000 4.638136 1.552239 5.966503 2.521259 4.844646 3.920023 2.530644 2.532277 0.000000 3.841921 4.960676 1.552248 3.474568 2.575558 3.058459 5.330570 5.934531 5.677441 0.000000 3.190224 5.730562 1.550171 4.417752 2.567681 3.146657 5.938774 6.205235 6.919739 2.536875 0.000000 4.638655 5.967320 1.552169 4.842484 2.521686 3.919710 5.682219 6.920263 6.969317 2.530436 2.532335 0.000000 3.299413 2.194482 3.443641 1.106316 2.695574 2.171386 2.853489 3.509343 2.666285 3.025649 4.549344 4.481676 0.000000 2.623510 2.183335 4.138039 1.107058 3.445079 2.148545 3.512137 2.727942 2.759513 3.744575 4.704818 5.517490 1.797357 0.000000 3.299710 3.446534 2.194543 2.696474 1.106336 2.171884 3.030113 4.550864 4.485739 2.854666 3.509165 2.665668 2.418761 3.680858 0.000000 2.623894 4.141886 2.183637 3.445973 1.107053 2.149124 3.751993 4.707320 5.521607 3.512349 2.727201 2.761474 3.680604 4.265650 1.797235 0.000000 4.753855 2.194381 6.056631 3.538252 4.552036 4.103221 1.105990 2.798806 2.751032 6.425471 7.006889 6.713297 3.828144 4.352859 4.074750 4.717819 0.000000 4.371756 2.211334 4.724328 2.805461 3.379518 3.345229 1.106877 3.513520 2.806404 4.987706 5.922750 5.228734 2.640647 3.829002 2.615469 3.788410 1.786938 0.000000 3.388052 2.212146 4.595972 2.879447 3.024321 2.776681 1.105715 2.777164 3.509169 5.270940 5.414164 5.265471 3.312541 3.847855 2.776622 2.994008 1.784335 1.792767 0.000000 2.535634 2.209349 5.372336 2.818914 4.049137 2.815172 2.828874 1.103350 3.508329 5.823364 5.645514 6.562709 3.855536 3.059965 4.387477 4.124968 3.216764 3.836744 2.618444 0.000000 4.197440 2.192316 6.684422 3.533763 5.283295 4.142123 2.754512 1.106570 2.795011 6.937615 7.207641 7.776885 4.356164 3.754839 5.294354 5.471900 2.558275 3.789109 3.070785 1.794026 0.000000 3.422436 2.202876 6.101629 2.827574 4.980026 3.543258 3.508836 1.105860 2.760431 6.106397 6.454486 7.425594 3.786665 2.530244 5.212965 5.382026 3.797211 4.378302 3.815940 1.780540 1.790797 0.000000 4.786457 2.206582 6.277572 2.751061 5.326447 4.217995 3.506430 2.798122 1.106233 5.798326 7.103539 7.422591 2.969117 2.528854 5.117871 6.081230 3.781948 3.818682 4.379624 3.801555 3.182559 2.568263 0.000000 5.130675 2.209912 5.829694 2.783917 4.831770 4.194231 2.774105 3.509166 1.106602 5.408820 6.969437 6.667962 2.464297 3.169290 4.270664 5.606877 3.079283 2.593215 3.813024 4.380532 3.802836 3.795887 1.791113 0.000000 5.401386 2.198367 6.915321 3.501946 5.678171 4.777904 2.789713 2.765008 1.106279 6.730267 7.857618 7.855451 3.710333 3.760458 5.274169 6.229581 2.550226 3.182813 3.794876 3.801286 2.569612 3.076055 1.788101 1.789404 0.000000 4.751183 6.052927 2.194535 4.547230 3.538418 4.100792 6.425573 7.002390 6.707595 1.106002 2.798931 2.750807 4.069992 4.709782 3.829118 4.353243 7.518599 6.037961 6.346801 6.868109 8.021552 7.115704 6.764226 6.389517 7.775200 0.000000 4.369013 4.720299 2.211497 3.374265 2.805822 3.342579 4.986672 5.918183 5.223573 1.106911 3.513648 2.806067 2.609809 3.780585 2.642319 3.829820 6.036909 4.455515 5.103107 5.973387 6.839827 6.155597 5.428021 4.764688 6.257625 1.786818 0.000000 3.383941 4.591133 2.212324 3.019254 2.879293 2.773387 5.269290 5.408143 5.259074 1.105733 2.777487 3.509056 2.773263 2.985727 3.313800 3.847264 6.344646 5.102705 5.281188 5.342969 6.463904 5.404163 5.198096 5.138227 6.341469 1.784506 1.792744 0.000000 2.533268 5.371342 2.209114 4.047960 2.817244 2.813638 5.824960 5.643135 6.560798 2.829866 1.103354 3.508156 4.386692 4.122864 3.854507 3.056338 6.869517 5.975681 5.345787 5.068212 6.686670 5.748515 6.615807 6.754073 7.497258 3.218428 3.837513 2.619878 0.000000 3.426874 6.106074 2.202840 4.982064 2.828646 3.546250 6.114143 6.458878 7.428769 3.508859 1.105840 2.759566 5.213188 5.382926 3.786671 2.530835 7.124158 6.162885 5.413770 5.754960 7.385195 6.822521 7.713276 7.535273 8.281612 3.796669 4.378385 3.816680 1.780548 0.000000 4.196253 6.683302 2.192353 5.280372 3.533756 4.140841 6.940923 7.205700 7.773807 2.753476 1.106554 2.796229 5.290919 5.466352 4.356202 3.755019 8.025160 6.843679 6.469570 6.687764 8.233742 7.378220 7.887956 7.750817 8.758386 2.557268 3.788329 3.069355 1.794122 1.790833 0.000000 5.401206 6.915486 2.198276 5.675568 3.502263 4.777189 6.734668 7.857336 7.854481 2.789956 2.764419 1.106299 5.270070 6.224556 3.710209 3.761769 7.780486 6.262561 6.347657 7.498778 8.760529 8.277257 8.221357 7.517169 8.789339 2.550474 3.183192 3.795111 3.801208 3.073647 2.570340 0.000000 4.788666 6.279874 2.206776 5.325433 2.751257 4.218720 5.804424 7.105964 7.424234 3.506470 2.799140 1.106270 5.114383 6.078844 2.967096 2.530939 6.771604 5.433943 5.205850 6.619236 7.893477 7.712055 7.964759 7.204099 8.224191 3.782170 3.818222 4.379876 3.801709 2.568456 3.185459 1.788077 0.000000 5.131276 5.830573 2.209924 4.829347 2.785158 4.194050 5.413693 6.970169 6.668188 2.773238 3.509235 1.106620 4.265973 5.602344 2.464754 3.172732 6.395504 4.770049 5.144509 6.755872 7.754095 7.532710 7.202843 6.215374 7.518357 3.078022 2.592105 3.812299 4.380358 3.795600 3.803414 1.789347 1.791082 0.000000 C11H22O 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 0 148.1171 AuxInfo=1/0/N:7,8,9,10,11,12,4,5,6,2,3,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:34O1CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6497716 0.4574841 0.4305789 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= 6786 NPrTT= 33214 LenC2= 6432 LenP2D= 21560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.04D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -506.493064809094 -506.641011712502 -0.147946903408 -506.795793413773 -0.154781701271 -505.921369238387 0.874424175386 -506.794327980684 -0.872958742297 -506.896384823971 -0.102056843287 -506.896353036674 0.000031787297 -506.896468358589 -0.000115321915 -506.896471231167 -0.000002872578 -506.896796085384 -0.000324854217 -506.896796459331 -0.000000373947 -506.896796319602 0.000000139730 -506.896796504813 -0.000000185212 -506.896796509426 -0.000000004612 -506.896796509624 -0.000000000198 -506.896796509628 -0.000000000004 -506.896796510 16 5.040955534944e+02 -2.709080412889e+03 9.322285647108e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884749. IVT= 101554 IEndB= 101554 NGot= 402653184 MDV= 311014416 LenX= 311014416 LenY= 310987079 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= 13530 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93792992. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 5.57D-15 1.00D-09 XBig12= 1.29D+02 4.76D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.57D-15 1.00D-09 XBig12= 4.77D+01 2.06D+00. 102 vectors produced by pass 2 Test12= 5.57D-15 1.00D-09 XBig12= 1.65D-02 1.35D-02. 102 vectors produced by pass 3 Test12= 5.57D-15 1.00D-09 XBig12= 4.74D-06 2.33D-04. 39 vectors produced by pass 4 Test12= 5.57D-15 1.00D-09 XBig12= 2.56D-10 1.27D-06. 3 vectors produced by pass 5 Test12= 5.57D-15 1.00D-09 XBig12= 7.09D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 450 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.249 -0.001 115.833 2.608 -0.002 107.061 196.907 -0.006 209.696 2.424 -0.026 173.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1552.100S 2017-07-12T17:04:12.000+02:00 -18.74704 -9.98105 -9.92236 -9.92235 -9.89751 -9.89749 -9.88413 -9.88412 -9.88394 -9.88394 -9.87339 -9.87338 -0.94118 -0.75045 -0.74353 -0.66400 -0.62570 -0.61696 -0.61494 -0.61070 -0.60953 -0.50259 -0.48002 -0.45446 -0.41947 -0.41245 -0.41236 -0.39445 -0.39437 -0.37911 -0.37024 -0.36531 -0.34542 -0.34538 -0.33281 -0.33206 -0.32555 -0.31577 -0.31538 -0.31270 -0.30818 -0.28724 -0.28602 -0.28315 -0.28114 -0.27728 -0.27030 -0.18878 -0.06554 0.06165 0.08443 0.10095 0.10165 0.10606 0.11353 0.12261 0.12578 0.13391 0.13546 0.13933 0.14299 0.14819 0.15567 0.16318 0.16344 0.16650 0.16752 0.17041 0.17303 0.17623 0.17868 0.18846 0.19195 0.21533 0.21979 0.22607 0.23190 0.23671 0.24685 0.24857 0.27614 0.27949 0.28069 0.28810 0.28959 0.29029 0.29929 0.30577 0.33191 0.33978 0.34659 0.34724 0.35457 0.36177 0.38081 0.38709 0.38835 0.40078 0.40910 0.41546 0.42624 0.44531 0.47659 0.48001 0.50093 0.50420 0.50942 0.51947 0.53396 0.53601 0.56374 0.57079 0.60969 0.69670 0.70859 0.76179 0.77256 0.82462 0.83904 0.86569 0.90193 0.94060 0.94701 0.96356 0.96564 0.98649 0.99079 1.02625 1.04992 1.05196 1.06557 1.07942 1.09281 1.11151 1.12071 1.13139 1.15114 1.15909 1.16545 1.17833 1.19259 1.21251 1.23005 1.24553 1.27177 1.29283 1.31463 1.32350 1.33680 1.33993 1.47928 1.72032 22.43105 22.51990 22.57353 22.64110 22.64180 22.64356 22.64840 22.65217 22.66097 22.68231 22.69583 41.56300 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 O 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 -0.207183 0.298896 0.299175 -0.505542 -0.506000 0.163727 -0.714755 -0.712624 -0.714591 -0.714821 -0.712767 -0.714729 0.212278 0.219206 0.212369 0.219308 0.213061 0.201917 0.225438 0.251618 0.199655 0.208448 0.214180 0.208253 0.216295 0.213073 0.201882 0.225538 0.251865 0.208379 0.199689 0.216296 0.214209 0.208256 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.207183 0.298896 0.299175 -0.074057 -0.074323 0.163727 -0.074339 -0.052902 -0.075863 -0.074328 -0.052833 -0.075969 0.00000 3.91065591e-05 -1.13449854e+00 5.91214909e-04 1.43248561e+02 -1.17595792e-03 1.15833119e+02 2.60799932e+00 -1.56624295e-03 1.07060861e+02 -0.0003 0.0005 0.0006 12.1540 13.2432 23.4663 43.3967 45.0011 69.2975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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