Gaussian 09 GINC-KIMIK2032 CBGUSER 000249502 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.13849999999996 0 1 AuxInfo=1/0/N:9,7,6,4,14,12,13,2,10,11,3,8,5,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,12.3/rA:34OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5;s7;s8;s8;s10;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20338.inp" -scrdir="/scratch/" chk=000249502.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249502 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 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R34 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 5 31 3 4 15 16 5 17 18 6 19 20 8 21 7 22 23 9 24 25 10 11 26 27 28 12 29 13 30 14 32 14 33 34 1.4477 0.9746 1.5316 1.5347 1.1069 1.1091 1.5391 1.1089 1.1066 1.5345 1.1071 1.1073 1.5128 1.1142 1.5357 1.107 1.1077 1.5271 1.1084 1.1078 1.4016 1.4022 1.0956 1.0958 1.096 1.3972 1.0919 1.3978 1.0878 1.3987 1.0885 1.3987 1.0883 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 1 1 1 3 3 8 4 4 4 7 7 22 6 6 6 9 9 24 5 5 10 7 7 7 26 26 27 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 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 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 31 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 3 8 21 8 21 21 7 22 23 22 23 23 9 24 25 24 25 25 10 11 11 26 27 28 27 28 28 12 29 29 13 30 30 14 32 32 14 33 33 13 34 34 110.4004 111.3282 110.1744 109.6202 109.8285 109.7583 105.9906 112.0432 110.2626 110.2282 109.3527 109.4125 105.3183 111.4141 110.0775 109.926 109.7294 109.7982 105.7397 108.7848 104.9874 107.3068 112.6429 111.3768 111.3683 112.4232 109.9382 109.5975 109.7515 109.1576 105.7513 112.939 109.0326 109.8811 109.3562 109.7343 105.6334 120.3054 119.7282 119.9657 111.2174 111.5642 111.5564 107.5167 107.4768 107.2856 119.9565 119.2449 120.7906 119.8264 120.3917 119.7817 120.1179 119.8572 120.0249 120.21 119.8348 119.9548 119.921 120.0465 120.0322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 31 31 31 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 1 1 3 3 21 21 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 5 5 11 11 5 5 10 10 8 8 29 29 8 8 30 30 10 10 32 32 11 11 33 33 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 8 21 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 1 8 21 1 8 21 1 8 21 7 22 23 7 22 23 7 22 23 10 11 10 11 10 11 9 24 25 9 24 25 9 24 25 26 27 28 26 27 28 26 27 28 12 29 12 29 13 30 13 30 14 32 14 32 14 33 14 33 13 34 13 34 12 34 12 34 -60.6826 178.5186 59.9312 -177.5591 60.3963 -55.4624 -55.4585 -177.5031 66.6382 60.8085 -61.236 -177.0947 -179.569 58.4651 -57.6203 58.1305 -63.8355 -179.9208 -58.0171 -179.983 63.9317 170.2564 -73.7768 52.1846 -67.1807 48.7862 174.7475 47.6951 163.662 -70.3767 179.3303 -58.0828 57.7458 -58.5026 64.0844 179.9129 57.3076 179.8945 -64.2769 31.6724 -148.6345 -86.5483 93.1448 147.4858 -32.8211 73.332 -164.8847 -49.5518 -49.3602 72.4232 -172.2439 -164.8331 -43.0498 72.2831 179.3971 59.3575 -60.6193 57.7962 -62.2433 177.7798 -57.6375 -177.6771 62.3461 179.404 -1.6166 -0.2884 178.691 -179.1347 1.0304 0.5595 -179.2754 -0.1757 179.745 -179.139 0.7817 -0.3682 179.8404 179.4676 -0.3238 0.3677 -179.8369 -179.5529 0.2425 -0.0948 -179.8903 179.6963 -0.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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= 7750 NPrTT= 38580 LenC2= 6978 LenP2D= 22884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.63D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00282 0.00309 0.00321 0.00342 0.00372 0.00475 0.00835 0.01503 0.02081 0.02090 0.02099 0.02107 0.02110 0.02112 0.02115 0.02120 0.03334 0.03366 0.03453 0.03508 0.03624 0.04748 0.04775 0.04798 0.04807 0.04815 0.05316 0.05488 0.05548 0.05788 0.08096 0.08318 0.08370 0.08519 0.08580 0.08586 0.12199 0.12254 0.12385 0.12393 0.12487 0.15630 0.15970 0.15995 0.15999 0.16000 0.16002 0.16003 0.16079 0.16327 0.18074 0.19710 0.21282 0.21910 0.21932 0.21984 0.22007 0.23255 0.23648 0.23998 0.25613 0.28846 0.28995 0.29017 0.29405 0.29609 0.30042 0.31564 0.32248 0.32734 0.32778 0.32813 0.32855 0.32857 0.32899 0.32919 0.32954 0.33040 0.33143 0.34137 0.34173 0.34310 0.34619 0.34987 0.35016 0.35044 0.35071 0.40937 0.41680 0.41895 0.45394 0.45710 0.45898 0.47272 0.53144 RFO step: Lambda=-9.34856843D-08. 1 2 3 0.00133909 0.00000118 0.00000000 0.00000082 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.79677 1.87280 2.91753 2.92112 2.09972 2.09313 2.93526 2.09351 2.10238 2.92150 2.09556 2.09811 2.87658 2.10341 2.92721 2.09864 2.09687 2.92141 2.09465 2.09648 2.67834 2.67594 2.08933 2.09163 2.08846 2.66858 2.06843 2.67196 2.07380 2.67461 2.07146 2.67130 2.07114 2.07114 1.89207 1.97066 1.91155 1.90915 1.90355 1.90936 1.85604 1.99095 1.92213 1.89783 1.89190 1.88948 1.86741 1.96671 1.90603 1.90726 1.91757 1.90599 1.85703 1.92058 1.86359 1.91334 1.97022 1.89013 1.90560 1.99479 1.90611 1.89583 1.90470 1.90168 1.85566 1.98993 1.89923 1.90398 1.90106 1.90909 1.85580 2.10000 2.10432 2.07833 1.93931 1.93467 1.94916 1.88081 1.87661 1.88037 2.10096 2.07339 2.10838 2.10546 2.08886 2.08883 2.09970 2.09093 2.09255 2.09498 2.09267 2.09550 2.08687 2.09840 2.09788 -0.87582 -3.01981 1.20119 -3.09932 1.05221 -0.98878 -0.97449 -3.10615 1.13605 1.05332 -1.07834 -3.11932 3.13542 0.99929 -1.02554 1.00609 -1.13004 3.12832 -1.01734 3.12971 1.10488 3.04587 -1.15735 0.95471 -1.08914 0.99083 3.10289 0.93069 3.01066 -1.16047 3.08042 -1.06383 0.95310 -1.07314 1.06580 3.08273 0.95747 3.09641 -1.16985 0.68959 -2.48762 -1.42309 1.68287 2.75685 -0.42037 1.13260 -3.02484 -1.00704 -1.00710 1.11864 3.13644 -3.02647 -0.90072 1.11707 3.08120 0.99027 -1.10666 0.95647 -1.13447 3.05179 -1.06514 3.12711 1.03018 3.09903 -0.07465 -0.00747 3.10204 -3.09380 0.05621 0.01261 -3.12057 -0.00330 3.13222 -3.11216 0.02336 -0.00696 -3.14011 3.12622 -0.00693 0.00903 3.14092 -3.12649 0.00541 -0.00392 -3.13582 3.12922 -0.00268 -0.00009 0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00006 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00003 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00001 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 -0.00001 -0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00007 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00008 0.00004 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00004 -0.00006 0.00004 0.00006 0.00009 -0.00009 0.00006 -0.00002 0.00001 -0.00004 0.00001 -0.00003 0.00009 0.00000 -0.00001 -0.00007 0.00005 -0.00006 -0.00002 -0.00002 0.00004 -0.00002 0.00005 -0.00003 -0.00001 0.00003 -0.00001 0.00005 -0.00001 -0.00006 0.00001 -0.00002 0.00002 0.00003 0.00004 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00014 0.00017 0.00025 0.00011 0.00011 0.00023 0.00015 0.00014 0.00026 0.00013 0.00013 0.00025 -0.00005 -0.00003 0.00001 -0.00008 -0.00006 -0.00002 -0.00007 -0.00005 -0.00001 -0.00014 -0.00012 -0.00021 -0.00019 -0.00018 -0.00026 -0.00023 -0.00021 -0.00030 0.00023 0.00017 0.00015 0.00023 0.00016 0.00014 0.00017 0.00011 0.00009 0.00017 0.00024 0.00011 0.00017 0.00013 0.00020 0.00033 0.00042 0.00036 0.00039 0.00048 0.00042 0.00041 0.00049 0.00043 -0.00014 -0.00015 -0.00014 -0.00021 -0.00022 -0.00021 -0.00016 -0.00017 -0.00016 0.00007 0.00009 0.00001 0.00003 -0.00006 -0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00004 0.00000 0.00001 -0.00020 0.00011 0.00003 -0.00002 0.00001 -0.00001 -0.00013 -0.00002 0.00006 0.00001 0.00000 0.00002 -0.00008 0.00004 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00006 -0.00008 0.00002 0.00003 0.00004 -0.00005 0.00006 -0.00004 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00016 0.00010 -0.00008 -0.00010 0.00010 0.00002 -0.00004 -0.00023 0.00000 -0.00008 0.00012 0.00008 0.00012 0.00005 0.00013 -0.00003 0.00003 -0.00018 0.00001 0.00025 -0.00033 0.00031 -0.00014 0.00001 -0.00009 -0.00009 0.00006 -0.00001 -0.00003 0.00005 0.00002 -0.00007 0.00021 -0.00014 0.00002 -0.00002 0.00001 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0.00002 0.00001 -0.00001 0.00003 0.00003 0.00002 -0.00003 -0.00002 -0.00001 0.00002 -0.00006 -0.00007 0.00003 0.00003 0.00005 -0.00003 0.00005 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00014 -0.00008 -0.00013 0.00010 0.00000 -0.00004 -0.00026 -0.00006 -0.00004 0.00018 0.00017 0.00003 0.00011 0.00011 -0.00002 -0.00002 -0.00016 -0.00002 0.00034 -0.00033 0.00030 -0.00021 0.00006 -0.00016 -0.00011 0.00004 0.00003 -0.00005 0.00011 0.00000 -0.00007 0.00024 -0.00014 0.00007 -0.00003 -0.00005 -0.00021 0.00010 0.00011 0.00018 -0.00011 0.00008 -0.00003 -0.00007 -0.00005 -0.00003 0.00007 -0.00004 -0.00008 0.00002 0.00006 -0.00005 0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00004 0.00000 0.00153 0.00179 0.00200 -0.00023 -0.00024 -0.00022 -0.00007 -0.00007 -0.00006 -0.00023 -0.00024 -0.00022 0.00076 0.00062 0.00060 0.00069 0.00056 0.00054 0.00068 0.00055 0.00053 0.00032 0.00000 -0.00028 0.00021 -0.00011 -0.00040 0.00042 0.00010 -0.00018 0.00101 0.00089 0.00093 0.00122 0.00110 0.00114 0.00109 0.00097 0.00100 0.00102 0.00106 0.00095 0.00098 0.00111 0.00115 0.00089 0.00110 0.00109 0.00096 0.00117 0.00116 0.00093 0.00115 0.00113 0.00028 0.00027 0.00036 -0.00003 -0.00004 0.00006 0.00001 0.00000 0.00010 -0.00003 -0.00009 -0.00007 -0.00012 0.00012 -0.00011 0.00015 -0.00009 -0.00002 0.00002 0.00004 0.00008 -0.00014 -0.00017 0.00009 0.00007 0.00003 0.00005 -0.00002 0.00000 0.00005 0.00004 0.00008 0.00006 2.79657 1.87286 2.91757 2.92109 2.09972 2.09313 2.93512 2.09351 2.10243 2.92151 2.09557 2.09812 2.87657 2.10344 2.92724 2.09866 2.09684 2.92139 2.09464 2.09650 2.67828 2.67587 2.08936 2.09165 2.08851 2.66855 2.06849 2.67195 2.07382 2.67461 2.07146 2.67130 2.07114 2.07115 1.89199 1.97080 1.91146 1.90902 1.90365 1.90936 1.85600 1.99069 1.92207 1.89779 1.89208 1.88965 1.86744 1.96682 1.90615 1.90724 1.91756 1.90583 1.85700 1.92092 1.86326 1.91364 1.97001 1.89020 1.90544 1.99467 1.90615 1.89587 1.90465 1.90178 1.85566 1.98986 1.89947 1.90383 1.90113 1.90906 1.85575 2.09980 2.10442 2.07843 1.93950 1.93456 1.94923 1.88078 1.87653 1.88031 2.10094 2.07345 2.10834 2.10538 2.08888 2.08889 2.09965 2.09098 2.09254 2.09498 2.09269 2.09549 2.08691 2.09836 2.09787 -0.87429 -3.01802 1.20319 -3.09955 1.05197 -0.98900 -0.97456 -3.10623 1.13599 1.05309 -1.07858 -3.11954 3.13617 0.99991 -1.02494 1.00679 -1.12948 3.12886 -1.01666 3.13026 1.10541 3.04619 -1.15734 0.95443 -1.08894 0.99072 3.10249 0.93111 3.01076 -1.16065 3.08144 -1.06293 0.95403 -1.07191 1.06690 3.08386 0.95856 3.09738 -1.16884 0.69061 -2.48657 -1.42215 1.68386 2.75796 -0.41922 1.13349 -3.02373 -1.00595 -1.00614 1.11982 3.13760 -3.02553 -0.89957 1.11821 3.08148 0.99053 -1.10630 0.95644 -1.13451 3.05184 -1.06512 3.12712 1.03028 3.09900 -0.07474 -0.00753 3.10192 -3.09368 0.05609 0.01275 -3.12066 -0.00333 3.13224 -3.11213 0.02344 -0.00711 -3.14028 3.12631 -0.00687 0.00906 3.14097 -3.12651 0.00540 -0.00387 -3.13578 3.12929 -0.00262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000015 0.006485 0.001339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.769363e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 5 31 3 4 15 16 5 17 18 6 19 20 8 21 7 22 23 9 24 25 10 11 26 27 28 12 29 13 30 14 32 14 33 34 1.48 0.991 1.5439 1.5458 1.1111 1.1076 1.5533 1.1078 1.1125 1.546 1.1089 1.1103 1.5222 1.1131 1.549 1.1106 1.1096 1.5459 1.1084 1.1094 1.4173 1.416 1.1056 1.1068 1.1052 1.4122 1.0946 1.4139 1.0974 1.4153 1.0962 1.4136 1.096 1.096 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 1 1 1 3 3 8 4 4 4 7 7 22 6 6 6 9 9 24 5 5 10 7 7 7 26 26 27 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 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 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 31 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 3 8 21 8 21 21 7 22 23 22 23 23 9 24 25 24 25 25 10 11 11 26 27 28 27 28 28 12 29 29 13 30 30 14 32 32 14 33 33 13 34 34 108.4077 112.9105 109.5236 109.3863 109.0657 109.3985 106.3433 114.0731 110.1297 108.7377 108.3977 108.2593 106.9946 112.6842 109.2076 109.278 109.8689 109.2051 106.3997 110.0412 106.7757 109.6262 112.8852 108.2967 109.1826 114.293 109.212 108.6233 109.1312 108.9581 106.3214 114.0149 108.8177 109.0899 108.9227 109.3827 106.3296 120.3213 120.5685 119.0793 111.1144 110.8485 111.6785 107.7624 107.5217 107.7371 120.3762 118.7963 120.8015 120.6339 119.6831 119.6813 120.3039 119.8012 119.894 120.0337 119.9012 120.0633 119.5686 120.2297 120.1994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 31 31 31 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 1 1 3 3 21 21 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 5 5 11 11 5 5 10 10 8 8 29 29 8 8 30 30 10 10 32 32 11 11 33 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 8 21 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 1 8 21 1 8 21 1 8 21 7 22 23 7 22 23 7 22 23 10 11 10 11 10 11 9 24 25 9 24 25 9 24 25 26 27 28 26 27 28 26 27 28 12 29 12 29 13 30 13 30 14 32 14 32 14 33 14 33 13 34 13 34 12 34 12 -50.1808 -173.0224 68.823 -177.5779 60.2869 -56.6528 -55.8344 -177.9696 65.0907 60.3509 -61.7843 -178.724 179.6462 57.2549 -58.7592 57.6449 -64.7464 179.2394 -58.2895 179.3193 63.3051 174.5153 -66.311 54.7011 -62.4033 56.7704 177.7825 53.3244 172.4981 -66.4898 176.4951 -60.9527 54.6085 -61.4862 61.066 176.6272 54.8592 177.4114 -67.0274 39.5108 -142.5302 -81.5373 96.4216 157.9556 -24.0855 64.8934 -173.3104 -57.6993 -57.7027 64.0935 179.7046 -173.4038 -51.6076 64.0036 176.5398 56.738 -63.4072 54.8016 -65.0002 174.8546 -61.0279 179.1704 59.0252 177.5612 -4.277 -0.4279 177.7339 -177.2617 3.2203 0.7223 -178.7957 -0.1893 179.4628 -178.3138 1.3383 -0.3989 -179.9153 179.1191 -0.3973 0.5173 179.9616 -179.1345 0.3098 -0.2247 -179.6692 179.2909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:9,7,6,4,14,12,13,2,10,11,3,8,5,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,12.3/rA:34OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5;s7;s8;s8;s10;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.792956 0.000000 2.428968 1.531605 0.000000 4.952019 1.534658 2.531952 0.000000 1.447718 2.546413 1.539138 3.907585 0.000000 6.281901 2.535671 3.896887 1.534539 5.081818 0.000000 7.501742 3.911288 5.083478 2.551645 6.419201 1.535674 0.000000 2.348865 3.182389 2.539742 4.569075 1.512791 5.564943 6.946138 0.000000 7.877313 4.572067 5.570107 3.197394 6.936082 2.553102 1.527092 7.731152 0.000000 2.696443 4.225175 3.344556 5.414266 2.528456 6.509897 7.771145 1.401646 8.610082 0.000000 3.607693 3.433163 3.396146 4.860666 2.521562 5.503304 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0.90778 0.87514 0.09820 0.16260 0.10648 1.17439 0.81415 0.75528 0.51906 0.84953 0.90494 0.86723 0.17886 0.11463 0.06686 0.51507 0.29807 0.51359 0.26099 0.51134 0.25698 0.51522 0.29191 0.51591 0.28463 0.51471 0.28530 0.51676 0.27876 0.51473 0.29711 0.51568 0.27999 0.51551 0.28188 0.51456 0.29013 0.51536 0.26565 0.51501 0.27261 0.51632 0.26594 0.51292 0.21418 0.52098 0.23801 0.49723 0.16833 0.51992 0.25274 0.52030 0.25239 0.52004 0.25042 2.0208 -0.0924 -0.5250 2.0899 -91.5212 -81.0094 -83.9038 -6.4970 -3.1131 0.1100 -6.0430 4.4687 1.5743 -6.4970 -3.1131 0.1100 -48.8114 -17.7635 -1.1990 -17.7697 27.6334 20.3262 -21.8355 -1.2059 -9.5124 2.0796 -5341.0285 -817.1835 -342.5097 -59.8103 -71.9576 -39.1524 11.1233 -2.4418 -2.2870 -1035.6650 -912.7143 -214.3600 0.7150 11.4579 2.8377 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 0 172.13849999999996 AuxInfo=1/0/N:9,7,6,4,14,12,13,2,10,11,3,8,5,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,12.3/rA:34OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5;s7;s8;s8;s10;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.880620 0.000000 2.485682 1.543892 0.000000 5.056617 1.545789 2.575108 0.000000 1.479989 2.598579 1.553270 3.974626 0.000000 6.408013 2.573476 3.954499 1.545989 5.171574 0.000000 7.656550 3.971411 5.174342 2.599988 6.533922 1.549012 0.000000 2.409981 3.172677 2.562966 4.596586 1.522223 5.589642 6.995874 0.000000 8.004157 4.630105 5.616223 3.195429 7.035460 2.595868 1.545945 7.774827 0.000000 2.816290 4.128181 3.332431 5.342312 2.550361 6.412601 7.689421 1.417317 8.525845 0.000000 3.655591 3.495057 3.467961 4.962201 2.552416 5.604946 7.094502 1.416046 8.013007 2.442303 0.000000 4.188207 5.102459 4.580073 6.265786 3.849547 7.139550 8.393692 2.455024 9.400459 1.412151 2.819714 0.000000 4.797540 4.604479 4.680769 5.943172 3.854285 6.420824 7.848781 2.458628 8.935087 2.825490 1.413938 2.444585 0.000000 5.015178 5.305294 5.140424 6.532475 4.364519 7.143910 8.467082 2.843017 9.589435 2.452421 2.449128 1.415341 1.413591 0.000000 4.150178 1.111126 2.182841 2.178567 2.817134 2.794448 4.264223 3.516575 4.783350 4.711619 3.572057 5.681280 4.778318 5.712688 0.000000 4.224778 1.107637 2.178469 2.180292 2.848616 2.803399 4.235981 2.845800 5.194899 3.714503 2.893951 4.437471 3.775662 4.465208 1.775977 0.000000 2.737269 2.188184 1.107838 2.833092 2.173970 4.270165 5.315533 2.771374 5.837921 3.054027 3.853523 4.247199 4.854875 5.019435 3.103181 2.530407 0.000000 2.664214 2.173675 1.112534 2.784475 2.175602 4.225724 5.289104 3.498577 5.416647 4.248358 4.426502 5.571108 5.709533 6.194375 2.538121 3.090445 1.784801 0.000000 5.126667 2.178774 2.795761 1.108920 4.239478 2.187490 2.868715 5.160562 2.881622 5.940518 5.659349 7.007690 6.769780 7.376584 2.535789 3.093164 3.152695 2.544008 0.000000 5.205786 2.180690 2.809237 1.110272 4.274170 2.179921 2.807724 4.739079 3.511030 5.198323 5.260964 6.052683 6.104548 6.462888 3.095027 2.530920 2.613191 3.114340 1.776974 0.000000 2.129774 2.792063 2.176496 4.225376 1.113078 5.243668 6.675000 2.160918 7.098862 3.429930 2.655874 4.599563 4.058712 4.855334 2.551083 3.135526 3.084668 2.531905 4.401759 4.774164 0.000000 6.583615 2.823005 4.253316 2.180217 5.301008 1.110552 2.181819 5.819576 2.823847 6.828930 5.691341 7.596651 6.590043 7.491742 2.586590 3.163439 4.811103 4.419818 2.523008 3.095013 5.136558 0.000000 6.587515 2.763157 4.213320 2.171859 5.260997 1.109615 2.178872 5.370084 3.533329 6.124984 5.201403 6.653154 5.810207 6.510198 3.066261 2.533306 4.439525 4.736868 3.093311 2.545033 5.384657 1.776845 0.000000 8.549217 4.742744 6.073125 3.533800 7.340256 2.176175 1.108441 7.685599 2.174855 8.412763 7.608398 9.002961 8.252156 8.927699 4.915124 4.851569 6.254714 6.260420 3.887225 3.785084 7.409712 2.528830 2.444168 0.000000 7.743387 4.245239 5.284917 2.827986 6.703882 2.180433 1.109408 7.064826 2.181541 7.563745 7.275575 8.203798 7.935232 8.376754 4.784929 4.402459 5.191775 5.469544 3.203142 2.580703 7.019227 3.095039 2.529712 1.775085 0.000000 9.021542 5.685544 6.638359 4.208019 8.089785 3.550764 2.200863 8.802960 1.105626 9.488503 9.049781 10.325656 9.920850 10.527234 5.880940 6.197672 6.772485 6.424204 3.907992 4.358300 8.189801 3.820667 4.361034 2.494685 2.541767 0.000000 8.138586 4.777623 5.826795 3.548329 7.129570 2.841272 2.198410 7.945964 1.106841 8.846352 8.083825 9.759273 9.071138 9.863254 4.670785 5.408166 6.240105 5.559052 3.135043 4.142331 7.019571 2.617519 3.818867 2.557253 3.107576 1.787224 0.000000 7.377330 4.373451 5.089256 2.927816 6.565112 2.904465 2.207619 7.432812 1.105163 8.119863 7.856958 9.098044 8.861998 9.439365 4.630200 5.087874 5.250468 4.743503 2.330003 3.138506 6.704658 3.238489 3.922731 3.106789 2.537141 1.783126 1.786561 0.000000 2.502554 4.448281 3.350495 5.508940 2.737441 6.750209 7.920584 2.168278 8.629117 1.094567 3.428630 2.185232 3.919660 3.448579 5.124414 4.243353 2.857587 4.085391 5.967590 5.247982 3.757129 7.232545 6.593995 8.741576 7.720022 9.559373 9.010301 8.096864 0.000000 4.004726 3.351910 3.594037 4.834974 2.757604 5.317719 6.857645 2.179121 7.703693 3.437774 1.097410 3.917029 2.177206 3.441144 3.089747 2.892012 4.242230 4.418182 5.462264 5.353250 2.423326 5.195939 4.982329 7.308441 7.202999 8.766786 7.631539 7.620531 4.334369 0.000000 0.991043 4.021892 2.581260 5.015084 2.024563 6.424317 7.580468 3.272941 7.736281 3.742839 4.462364 5.136933 5.686648 5.969182 4.226323 4.595844 2.918002 2.325347 4.869029 5.213081 2.442569 6.555327 6.766238 8.525510 7.706514 8.735092 7.834429 7.024737 3.326979 4.658742 0.000000 4.838673 5.978710 5.363241 7.022709 4.724728 7.935623 9.094328 3.445919 10.108627 2.175869 3.915828 1.096170 3.438432 2.179738 6.647676 5.332648 4.857569 6.307532 7.752823 6.670530 5.559226 8.481689 7.440474 9.721621 8.793663 10.985305 10.548835 9.765209 2.517550 5.013092 5.757546 0.000000 5.755634 5.207082 5.512612 6.501311 4.729245 6.752332 8.179713 3.448886 9.324100 3.921460 2.178411 3.439707 1.095998 2.179841 5.230828 4.329369 5.779097 6.520762 7.363613 6.750529 4.749283 6.818780 6.052874 8.450565 8.340304 10.296735 9.389531 9.367376 5.015530 2.503720 6.610611 4.346673 0.000000 6.076213 6.280626 6.196898 7.437383 5.460460 7.937741 9.209235 3.939014 10.414086 3.445718 3.443451 2.183202 2.181301 1.095998 6.691683 5.369637 6.022425 7.264048 8.334236 7.317707 5.931263 8.309624 7.207453 9.592289 9.073483 11.314821 10.714291 10.319763 4.356282 4.347141 7.039100 2.513476 2.513939 0.000000 1.1187706 0.2618862 0.2309975 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= 176 177 177 178 178 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 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= 7750 NPrTT= 38580 LenC2= 6960 LenP2D= 22804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.03D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.456453397223 -581.562311848767 -0.105858451544 -581.790208119580 -0.227896270813 -581.794075508266 -0.003867388686 -581.798705906645 -0.004630398380 -581.798916177572 -0.000210270927 -581.798938164724 -0.000021987152 -581.798940593397 -0.000002428673 -581.799052036414 -0.000111443017 -581.799052527955 -0.000000491541 -581.799052424593 0.000000103362 -581.799052569116 -0.000000144523 -581.799052571067 -0.000000001951 -581.799052571177 -0.000000000110 -581.799052571191 -0.000000000014 -581.799052571193 -0.000000000002 -581.799052571 16 5.791885195819e+02 -3.063891410582e+03 1.047298916073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.95034306e-01 -3.63482948e-02 -2.06547688e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019354009 -0.011146091 0.008359923 0.001033248 -0.000456343 0.004816256 0.000086710 0.003989337 -0.001667276 0.000202487 0.002030045 -0.003933401 -0.000930197 -0.005006754 0.001723237 0.000083335 0.003873204 0.003502517 0.002487048 0.009508363 -0.000389663 0.008325812 -0.004419958 -0.009792307 0.003566818 -0.002612098 0.001795061 0.000782924 -0.007813657 0.007311187 0.001945478 0.000851151 -0.002114163 -0.004473837 -0.001051345 0.007282206 -0.000172293 0.009101243 -0.005624764 -0.006455887 0.008299755 0.001931142 0.001145655 -0.001237338 -0.001987064 0.000852687 -0.000827270 0.000945483 -0.002076242 0.001057717 -0.001505417 0.002336362 -0.002104754 -0.003462403 -0.000578928 -0.001374381 -0.001271998 -0.000908492 0.001577233 0.001096086 0.004114395 0.007696622 0.000930501 0.000852544 -0.001111719 -0.001665077 -0.002086890 0.000022040 0.000992755 0.001313956 -0.000154903 -0.000322431 -0.001340831 -0.000290553 0.000694834 0.006020364 0.000031295 0.003069584 0.000719098 0.000910454 -0.006917864 -0.001887209 -0.005663247 0.001878277 -0.000077809 -0.001458650 -0.000353831 0.003281422 -0.000382108 -0.005114982 0.008434606 -0.010181902 -0.002214299 -0.003204428 -0.000321573 0.004019737 -0.000422188 0.004472534 -0.003030647 -0.003615711 0.004193649 0.001018801 0.019354009 0.004425887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -581.805092081036 -581.805128117344 -0.000036036308 -581.805127609336 0.000000508008 -581.805128456765 -0.000000847428 -581.805128484903 -0.000000028139 -581.805128493525 -0.000000008621 -581.805128493918 -0.000000000394 -581.805128493928 -0.000000000010 -581.805128493953 -0.000000000025 -581.805128494 9 5.786239526798e+02 -3.046819690357e+03 1.039070044941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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0.89600 0.21122 0.10203 0.21872 1.17442 0.81414 0.75502 0.52446 0.82556 0.88345 0.89408 0.18849 0.00772 0.15963 1.17442 0.81415 0.75507 0.52074 0.81800 0.89841 0.88746 0.13391 0.15096 0.08137 1.17442 0.81417 0.75514 0.53279 0.82716 0.89781 0.87676 0.19682 0.12304 0.04304 0.51300 0.30646 0.51308 0.26448 0.51166 0.26166 0.51299 0.30499 0.51503 0.28569 0.51320 0.29411 0.51686 0.28803 0.51339 0.30033 0.51440 0.28600 0.51494 0.28374 0.51371 0.29183 0.51130 0.27410 0.51061 0.28192 0.51269 0.26858 0.51267 0.22417 0.51638 0.25458 0.49063 0.17749 0.51630 0.26118 0.51642 0.25970 0.51615 0.25782 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 C C H H H H H H H H H H H H H H H H H H H H -0.459247 -0.365768 -0.438054 -0.377823 -0.227011 -0.363744 -0.369827 0.491222 -0.693669 -0.377542 -0.433673 -0.226951 -0.234496 -0.241146 0.180544 0.222439 0.226683 0.182024 0.199272 0.192690 0.195115 0.186280 0.199603 0.201322 0.194459 0.214602 0.207468 0.218723 0.263158 0.229039 0.331883 0.222517 0.223882 0.226027 0.00000 8.51945307e-01 6.96837926e-02 -1.35071436e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1654 0.1771 -0.3433 2.1996 -92.3940 -81.8240 -83.2673 -7.7957 -3.3812 -0.3251 -6.5656 4.0044 2.5611 -7.7957 -3.3812 -0.3251 -38.3302 -14.2397 0.4340 -15.2991 33.5157 19.5360 -24.0137 0.4159 -6.3935 3.0591 -5331.9709 -878.9584 -368.0700 -69.2444 -90.0284 -59.2510 -8.0479 -30.0116 -18.2767 -1042.8796 -908.2387 -229.3908 -2.7080 -2.1136 -5.0394 0 -581.8051285 3.657E-9 2.664E-5 -4.8813301,2.9771914,1.9041388,-5.7959247,-2.5138609,-0.2417103 C01 [X(C13H20O1)] 0.8519453 0.0696838 -0.1350714 @ -0.000069974 0.000140790 0.000017745 0.000022076 0.000007125 0.000009463 -0.000051040 0.000005344 0.000043973 -0.000012694 -0.000015525 -0.000016099 0.000032324 -0.000125496 0.000040835 -0.000022155 0.000016337 0.000013320 0.000010765 0.000033095 -0.000047861 -0.000014664 0.000018318 -0.000008151 -0.000005803 0.000026939 0.000015427 0.000027314 0.000008431 -0.000025722 -0.000024821 -0.000028965 0.000011815 0.000005201 -0.000007955 -0.000007320 0.000009701 -0.000026840 -0.000009610 0.000003774 -0.000019106 -0.000010323 -0.000009741 -0.000019368 -0.000003291 -0.000005378 -0.000004700 -0.000008526 0.000011698 0.000014378 0.000005487 0.000020191 -0.000007670 -0.000000789 0.000012797 0.000005263 0.000014572 0.000000651 0.000025329 0.000005928 0.000005682 0.000019238 -0.000006157 0.000002686 -0.000005241 -0.000014448 0.000000785 -0.000006589 -0.000013363 0.000001715 -0.000000326 -0.000005852 -0.000011302 0.000012091 -0.000003987 0.000010437 0.000000365 0.000004054 -0.000004535 0.000011544 -0.000012819 0.000000383 -0.000009088 0.000008344 -0.000006398 -0.000010300 0.000025376 0.000006587 -0.000017226 -0.000016304 0.000062151 -0.000032451 0.000027504 -0.000001365 0.000010707 -0.000000218 -0.000000942 -0.000016198 -0.000018281 -0.000006108 -0.000002248 -0.000014720 172.13849999999996 AuxInfo=1/0/N:9,7,6,4,14,12,13,2,10,11,3,8,5,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,12.3/rA:34OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5;s7;s8;s8;s10;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000249502 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:9,7,6,4,14,12,13,2,10,11,3,8,5,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,12.3/rA:34OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5;s7;s8;s8;s10;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20877.inp" -scrdir="/scratch/" chk=000249502-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249502 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 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000123 0.000041 0.049547 0.013941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.216725e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 847.3205622732 180 416 180 53 53 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 0 172.13849999999996 AuxInfo=1/0/N:9,7,6,4,14,12,13,2,10,11,3,8,5,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,12.3/rA:34OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5;s7;s8;s8;s10;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.880620 0.000000 2.485682 1.543892 0.000000 5.056617 1.545789 2.575108 0.000000 1.479989 2.598580 1.553271 3.974627 0.000000 6.408013 2.573476 3.954499 1.545989 5.171574 0.000000 7.656550 3.971411 5.174342 2.599988 6.533922 1.549012 0.000000 2.409980 3.172677 2.562966 4.596586 1.522223 5.589642 6.995874 0.000000 8.004156 4.630104 5.616223 3.195428 7.035460 2.595868 1.545945 7.774826 0.000000 2.816290 4.128181 3.332432 5.342313 2.550361 6.412601 7.689421 1.417317 8.525845 0.000000 3.655590 3.495057 3.467962 4.962202 2.552416 5.604946 7.094503 1.416046 8.013007 2.442303 0.000000 4.188206 5.102459 4.580072 6.265786 3.849547 7.139549 8.393692 2.455024 9.400458 1.412150 2.819713 0.000000 4.797539 4.604479 4.680769 5.943172 3.854285 6.420824 7.848781 2.458629 8.935086 2.825491 1.413938 2.444585 0.000000 5.015177 5.305294 5.140424 6.532476 4.364518 7.143910 8.467083 2.843018 9.589435 2.452421 2.449127 1.415341 1.413592 0.000000 4.150178 1.111126 2.182841 2.178567 2.817134 2.794448 4.264223 3.516575 4.783349 4.711620 3.572057 5.681279 4.778318 5.712688 0.000000 4.224777 1.107637 2.178468 2.180293 2.848616 2.803399 4.235982 2.845800 5.194899 3.714502 2.893951 4.437470 3.775661 4.465207 1.775977 0.000000 2.737269 2.188184 1.107837 2.833092 2.173970 4.270165 5.315533 2.771373 5.837920 3.054027 3.853522 4.247199 4.854875 5.019434 3.103181 2.530406 0.000000 2.664214 2.173676 1.112534 2.784475 2.175603 4.225724 5.289104 3.498577 5.416647 4.248358 4.426502 5.571108 5.709533 6.194376 2.538121 3.090445 1.784800 0.000000 5.126666 2.178774 2.795761 1.108920 4.239479 2.187491 2.868716 5.160562 2.881622 5.940518 5.659349 7.007689 6.769780 7.376584 2.535789 3.093164 3.152694 2.544008 0.000000 5.205787 2.180690 2.809237 1.110272 4.274171 2.179921 2.807724 4.739079 3.511029 5.198323 5.260965 6.052683 6.104548 6.462889 3.095027 2.530921 2.613191 3.114340 1.776974 0.000000 2.129774 2.792064 2.176496 4.225377 1.113077 5.243669 6.675001 2.160918 7.098862 3.429930 2.655874 4.599562 4.058712 4.855334 2.551083 3.135525 3.084668 2.531906 4.401759 4.774165 0.000000 6.583616 2.823005 4.253316 2.180218 5.301009 1.110552 2.181819 5.819576 2.823846 6.828930 5.691342 7.596651 6.590043 7.491743 2.586590 3.163440 4.811103 4.419818 2.523008 3.095013 5.136558 0.000000 6.587515 2.763156 4.213320 2.171859 5.260997 1.109614 2.178872 5.370084 3.533328 6.124984 5.201403 6.653154 5.810207 6.510198 3.066261 2.533307 4.439525 4.736868 3.093311 2.545033 5.384657 1.776845 0.000000 8.549217 4.742744 6.073125 3.533800 7.340257 2.176175 1.108441 7.685599 2.174855 8.412764 7.608399 9.002961 8.252156 8.927700 4.915125 4.851570 6.254714 6.260421 3.887226 3.785084 7.409712 2.528830 2.444168 0.000000 7.743387 4.245239 5.284916 2.827985 6.703882 2.180433 1.109408 7.064826 2.181541 7.563745 7.275575 8.203797 7.935231 8.376755 4.784930 4.402459 5.191775 5.469544 3.203142 2.580702 7.019227 3.095039 2.529713 1.775085 0.000000 9.021541 5.685543 6.638358 4.208018 8.089785 3.550765 2.200863 8.802959 1.105626 9.488502 9.049781 10.325655 9.920849 10.527234 5.880939 6.197672 6.772484 6.424203 3.907991 4.358299 8.189800 3.820666 4.361034 2.494685 2.541767 0.000000 8.138586 4.777623 5.826795 3.548330 7.129570 2.841273 2.198411 7.945965 1.106842 8.846352 8.083826 9.759274 9.071138 9.863255 4.670785 5.408167 6.240105 5.559052 3.135043 4.142331 7.019571 2.617519 3.818867 2.557253 3.107577 1.787224 0.000000 7.377330 4.373451 5.089255 2.927816 6.565112 2.904466 2.207620 7.432812 1.105164 8.119863 7.856959 9.098044 8.861998 9.439365 4.630200 5.087875 5.250468 4.743503 2.330004 3.138506 6.704659 3.238489 3.922732 3.106789 2.537141 1.783126 1.786562 0.000000 2.502553 4.448281 3.350495 5.508940 2.737440 6.750209 7.920584 2.168277 8.629116 1.094567 3.428629 2.185232 3.919660 3.448579 5.124413 4.243352 2.857588 4.085391 5.967590 5.247982 3.757129 7.232545 6.593995 8.741576 7.720022 9.559372 9.010301 8.096865 0.000000 4.004726 3.351910 3.594037 4.834974 2.757604 5.317718 6.857645 2.179122 7.703692 3.437774 1.097410 3.917028 2.177205 3.441144 3.089747 2.892012 4.242230 4.418183 5.462264 5.353250 2.423326 5.195939 4.982329 7.308442 7.202999 8.766785 7.631539 7.620532 4.334369 0.000000 0.991043 4.021893 2.581261 5.015084 2.024563 6.424317 7.580469 3.272941 7.736281 3.742838 4.462363 5.136932 5.686647 5.969182 4.226323 4.595844 2.918002 2.325347 4.869029 5.213082 2.442568 6.555327 6.766238 8.525511 7.706514 8.735092 7.834429 7.024737 3.326978 4.658742 0.000000 4.838673 5.978710 5.363241 7.022709 4.724728 7.935623 9.094328 3.445919 10.108627 2.175869 3.915827 1.096170 3.438433 2.179738 6.647676 5.332647 4.857569 6.307532 7.752822 6.670530 5.559226 8.481689 7.440474 9.721621 8.793663 10.985304 10.548835 9.765209 2.517550 5.013092 5.757546 0.000000 5.755634 5.207082 5.512612 6.501311 4.729245 6.752332 8.179713 3.448887 9.324100 3.921460 2.178411 3.439707 1.095997 2.179841 5.230829 4.329369 5.779097 6.520762 7.363613 6.750530 4.749283 6.818780 6.052873 8.450565 8.340304 10.296735 9.389532 9.367377 5.015530 2.503720 6.610610 4.346672 0.000000 6.076212 6.280626 6.196898 7.437383 5.460460 7.937741 9.209235 3.939014 10.414086 3.445718 3.443451 2.183202 2.181302 1.095998 6.691683 5.369636 6.022425 7.264048 8.334236 7.317708 5.931263 8.309624 7.207453 9.592290 9.073484 11.314821 10.714291 10.319763 4.356282 4.347141 7.039100 2.513475 2.513939 0.000000 C13H20O 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 0 172.13849999999996 AuxInfo=1/0/N:9,7,6,4,14,12,13,2,10,11,3,8,5,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,12.3/rA:34OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s5;s7;s8;s8;s10;s11;s12s13;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1187706 0.2618862 0.2309975 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= 7750 NPrTT= 38580 LenC2= 6960 LenP2D= 22804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.03D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.482236178200 -581.580488499352 -0.098252321152 -581.794934204233 -0.214445704881 -581.799635014133 -0.004700809900 -581.804745341355 -0.005110327222 -581.804933707194 -0.000188365839 -581.804957633392 -0.000023926198 -581.804960411391 -0.000002777999 -581.805158494689 -0.000198083299 -581.805158969190 -0.000000474500 -581.805158908817 0.000000060372 -581.805158994309 -0.000000085492 -581.805158997233 -0.000000002923 -581.805158997401 -0.000000000168 -581.805158997402 -0.000000000002 -581.805158997403 -0.000000000001 -581.805158997 16 5.786238113734e+02 -3.046819487396e+03 1.039069954752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664902. 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= 16290 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= 6.73D-15 1.00D-09 XBig12= 1.77D+02 4.93D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.73D-15 1.00D-09 XBig12= 2.92D+01 9.15D-01. 102 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 1.22D-01 3.41D-02. 102 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 1.48D-05 4.17D-04. 44 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 2.43D-09 3.59D-06. 3 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 9.81D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 455 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.211 -19.282 142.256 14.663 7.161 122.264 208.540 -41.947 253.449 40.772 21.928 237.411 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1673.900S Sat Feb 3 11:36:19 2018 -18.75569 -9.95239 -9.90736 -9.90188 -9.90088 -9.90083 -9.90016 -9.89677 -9.89546 -9.89079 -9.88839 -9.88774 -9.88646 -9.87895 -0.92321 -0.77165 -0.73052 -0.70662 -0.67957 -0.66784 -0.64392 -0.60060 -0.56492 -0.54233 -0.52944 -0.51034 -0.50225 -0.45613 -0.44778 -0.42404 -0.40504 -0.39846 -0.38860 -0.38742 -0.37494 -0.36622 -0.36591 -0.34956 -0.33887 -0.32847 -0.31498 -0.31201 -0.30595 -0.29601 -0.29073 -0.28730 -0.28259 -0.27460 -0.27238 -0.26118 -0.22271 -0.21939 -0.20879 -0.03366 -0.03174 0.04600 0.08189 0.08813 0.09647 0.10081 0.10240 0.11302 0.11540 0.12639 0.13448 0.13903 0.14348 0.14678 0.14809 0.15469 0.16312 0.16959 0.17908 0.18115 0.18615 0.18859 0.19283 0.20117 0.21455 0.21611 0.22090 0.22833 0.23530 0.23986 0.24228 0.25020 0.27009 0.27816 0.28890 0.29105 0.29473 0.30294 0.30634 0.31590 0.32034 0.33599 0.34370 0.34676 0.35730 0.36073 0.36580 0.37379 0.38293 0.38943 0.39909 0.41163 0.41371 0.41919 0.42286 0.43504 0.44307 0.44810 0.46051 0.48514 0.49715 0.49743 0.50129 0.52667 0.54033 0.54578 0.56321 0.56936 0.61798 0.63059 0.63893 0.64893 0.67652 0.68577 0.72263 0.75737 0.79244 0.80835 0.85668 0.86631 0.90808 0.91336 0.92296 0.93188 0.94434 0.95911 0.98758 0.99302 1.00990 1.02976 1.04717 1.04776 1.07086 1.08053 1.08186 1.08723 1.10702 1.12232 1.13901 1.16291 1.17451 1.20433 1.23378 1.23497 1.25917 1.30391 1.32686 1.33642 1.36159 1.47178 1.52359 1.74720 22.32565 22.48869 22.53584 22.56171 22.56698 22.61588 22.63929 22.65700 22.66308 22.67882 22.69024 22.69394 22.78569 41.52954 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 C C H H H H H H H H H H H H H H H H H H H H -0.459264 -0.365740 -0.438126 -0.377830 -0.226899 -0.363839 -0.369783 0.491190 -0.693656 -0.377564 -0.433672 -0.226927 -0.234510 -0.241158 0.180551 0.222435 0.226705 0.182031 0.199278 0.192704 0.195087 0.186309 0.199628 0.201313 0.194449 0.214599 0.207463 0.218718 0.263165 0.229034 0.331884 0.222509 0.223889 0.226026 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 C C C C C C C C C C C C C -0.127380 0.037246 -0.029390 0.014152 -0.031812 0.022098 0.025979 0.491190 -0.052877 -0.114398 -0.204638 -0.004417 -0.010621 -0.015132 0.00000 -8.51949743e-01 -5.47612048e-02 -1.41735124e-01 1.52210639e+02 -1.92822581e+01 1.42255917e+02 1.46626605e+01 7.16106555e+00 1.22263661e+02 -0.0006 -0.0005 -0.0005 6.3657 12.3281 21.2263 28.1285 33.4373 42.3261 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9727 32.4083 41.6098 76.5117 94.7208 110.3974 137.1008 163.9232 184.3692 214.3196 251.0663 259.5773 297.9319 305.6258 365.6958 382.1155 403.2898 464.1079 503.9272 550.5738 591.7778 616.9663 704.4408 724.4639 738.0648 765.9942 770.6248 801.6695 854.9461 868.3389 894.0959 922.7154 945.8455 975.1849 977.1540 989.5146 992.1434 994.9441 1015.7003 1027.3701 1033.0465 1073.4639 1078.6673 1097.5547 1110.8993 1118.6068 1162.3248 1171.4388 1176.4984 1184.2683 1213.7546 1234.9055 1244.2812 1270.4673 1285.8033 1291.0785 1300.0848 1316.2068 1319.9844 1339.2561 1349.3231 1360.4052 1380.6135 1388.5002 1397.4662 1441.3339 1453.7645 1460.4987 1467.4229 1469.7400 1479.4060 1484.2076 1486.0604 1488.2648 1595.7862 1615.9320 2935.2567 2946.0775 2953.0857 2955.5427 2965.7803 2967.2019 2975.8523 2996.4580 3011.1314 3018.9273 3027.5789 3046.0243 3068.5009 3077.1103 3113.5110 3124.7417 3138.2477 3154.3820 3165.9896 3555.4648 3.7709 2.4389 4.0066 2.9088 3.2824 1.7760 2.1241 2.2801 2.2710 3.9403 1.5222 2.7351 1.3393 2.3012 3.6249 3.2740 2.8303 2.6803 3.5182 2.9128 3.8488 6.3851 1.7572 1.1252 1.5795 1.4438 2.0190 1.4847 1.2476 2.4432 1.3352 1.4494 3.0552 2.9059 1.4243 3.5969 1.6126 1.3566 2.1630 2.0791 3.3886 2.2505 1.6064 2.4462 1.7460 1.8909 1.5275 1.0685 1.6263 1.1367 1.4593 1.2957 1.3501 1.2080 1.1795 1.1026 1.1399 1.3079 1.2813 1.4828 1.4549 1.5908 4.1515 1.2199 1.9570 2.0820 1.1115 1.0710 1.0695 1.0902 1.0512 1.2376 1.8712 1.0722 6.1746 6.1628 1.0840 1.0639 1.0596 1.0620 1.0605 1.0622 1.0372 1.0949 1.0955 1.0992 1.1017 1.1032 1.0994 1.0994 1.0867 1.0869 1.0926 1.0962 1.0994 1.0659 0.0017 0.0015 0.0041 0.0100 0.0174 0.0128 0.0235 0.0361 0.0455 0.1066 0.0565 0.1086 0.0700 0.1266 0.2856 0.2817 0.2712 0.3402 0.5264 0.5202 0.7941 1.4320 0.5138 0.3479 0.5069 0.4991 0.7064 0.5622 0.5373 1.0854 0.6289 0.7271 1.6104 1.6282 0.8013 2.0750 0.9352 0.7912 1.3147 1.2929 2.1307 1.5279 1.1012 1.7361 1.2695 1.3940 1.2159 0.8639 1.3263 0.9393 1.2666 1.1642 1.2315 1.1488 1.1489 1.0829 1.1352 1.3349 1.3153 1.5670 1.5606 1.7347 4.6623 1.3857 2.2517 2.5484 1.3841 1.3460 1.3569 1.3875 1.3556 1.6063 2.4347 1.3992 9.2642 9.4814 5.5028 5.4403 5.4444 5.4659 5.4958 5.5102 5.4119 5.7920 5.8524 5.9025 5.9499 6.0307 6.0989 6.1335 6.2067 6.2525 6.3400 6.4262 6.4926 7.9385 0.0800 0.0332 0.2152 0.6176 0.2371 0.0504 1.2251 4.9076 0.2099 2.5498 0.2650 18.2247 116.6988 11.9427 3.7615 1.7007 0.4587 0.7099 7.3171 11.9596 14.5091 0.4167 56.6841 12.3773 4.7697 8.3873 60.7465 0.8227 0.0507 2.9064 7.2511 10.9476 24.0551 39.1531 2.4962 0.4177 2.3547 0.4149 6.2771 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