Gaussian 09 GINC-KIMIK2026 CBGUSER 000126411 EM64L-G09RevD.01 1-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 188.13789999999995 0 1 AuxInfo=1/0/N:12,15,8,6,9,4,13,10,7,11,3,14,5,2,1/CRV:5.3,7.3,8.3,9.3,12.3,14.1/rA:33OO1CCCCC3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s6;s7s8;s5;s1;s7;s10;s2s11s13;s11;s3;s4;s4;s5;s6;s6;s8;s8;s9;s10;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10645.inp" -scrdir="/scratch/" chk=000126411.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 000126411 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 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 15 15 15 5 11 14 4 5 7 16 6 17 18 10 19 8 20 21 9 12 9 22 23 24 13 25 14 15 26 27 28 29 14 30 31 32 33 1.4321 1.4216 1.2284 1.5429 1.524 1.5227 1.0998 1.5231 1.0965 1.097 1.5035 1.0968 1.5263 1.0959 1.0975 1.3459 1.5037 1.4987 1.0964 1.0959 1.0871 1.3369 1.0864 1.5229 1.5205 1.0967 1.0938 1.0956 1.095 1.4814 1.0822 1.096 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 4 4 4 5 5 7 3 3 3 6 6 17 1 1 1 3 3 10 4 4 4 8 8 20 3 3 9 6 6 6 9 9 22 7 7 8 5 5 13 1 1 1 14 14 15 7 7 7 27 27 28 10 10 14 2 2 11 11 11 11 31 31 32 1 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 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 5 7 16 7 16 16 6 17 18 17 18 18 3 10 19 10 19 19 8 20 21 20 21 21 9 12 12 9 22 23 22 23 23 8 24 24 13 25 25 14 15 26 15 26 26 27 28 29 28 29 29 14 30 30 11 13 13 31 32 33 32 33 33 112.9201 108.6201 112.672 107.0036 113.1091 108.1982 106.9598 111.6263 112.2814 109.9743 107.6915 108.5569 106.5056 106.9603 111.0565 107.8339 111.1309 110.3627 109.4232 110.6821 110.2325 109.4824 109.7293 109.7737 106.8633 121.8387 117.73 120.391 112.8647 109.977 108.9268 108.4874 109.3643 107.0537 124.1323 119.7688 116.0882 123.188 119.2774 117.525 109.0555 107.8034 110.0556 111.4449 108.9615 109.5079 111.2387 111.9641 110.2543 107.2713 108.8067 107.1443 117.924 122.6719 119.3547 123.2117 119.7113 117.0009 110.9566 110.5113 111.4868 106.8894 108.1983 108.6442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 11 11 11 5 5 5 5 5 5 7 7 7 16 16 16 4 4 4 7 7 7 16 16 16 4 4 5 5 16 16 3 3 3 17 17 17 18 18 18 1 1 3 3 19 19 4 4 4 20 20 20 21 21 21 3 3 12 12 3 3 3 9 9 9 6 6 22 22 23 23 5 5 25 25 1 1 15 15 26 26 1 1 1 14 14 14 26 26 26 10 10 30 30 1 1 1 1 1 1 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 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 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 5 5 5 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 3 10 19 14 15 26 6 17 18 6 17 18 6 17 18 1 10 19 1 10 19 1 10 19 9 12 9 12 9 12 8 20 21 8 20 21 8 20 21 13 25 13 25 13 25 9 22 23 9 22 23 9 22 23 8 24 8 24 27 28 29 27 28 29 7 24 7 24 7 24 14 30 14 30 2 13 2 13 2 13 31 32 33 31 32 33 31 32 33 2 11 2 11 -174.9637 -53.5462 66.3338 61.7934 -177.0633 -57.6827 168.7782 47.7318 -70.6676 42.6502 -78.3962 163.2044 -74.6287 164.325 45.9256 57.9939 -63.3767 175.0408 -176.1321 62.4973 -59.0852 -57.8293 -179.1999 59.2176 -12.3024 170.0014 -135.977 46.3268 105.0024 -72.6938 -59.6072 178.8121 61.5325 64.0743 -57.5064 -174.786 179.013 57.4323 -59.8473 19.718 -161.4382 138.659 -42.4971 -99.2113 79.6325 44.763 -76.5331 166.4323 166.6397 45.3435 -71.6911 -76.204 162.4999 45.4652 -1.8011 179.4353 175.8349 -2.9288 -70.9371 169.0495 49.8653 111.3318 -8.6816 -127.8658 -14.8248 163.9803 107.3123 -73.8827 -136.2466 42.5585 3.0785 -179.4973 -175.7843 1.6399 146.2954 -36.8923 27.3997 -155.788 -93.5521 83.2602 -61.0238 57.3644 178.301 58.6163 177.0046 -62.0589 179.2482 -62.3636 58.573 -177.3609 5.7097 5.1267 -171.8027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7489 LenP2D= 25214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.39D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00462 0.00495 0.00635 0.00669 0.00725 0.01159 0.01224 0.01349 0.01614 0.01672 0.02080 0.02201 0.03023 0.03120 0.03282 0.03895 0.04323 0.04802 0.04856 0.04965 0.05089 0.05186 0.05380 0.05559 0.05738 0.05800 0.05953 0.06079 0.07060 0.07170 0.07712 0.07980 0.08172 0.08315 0.08878 0.09315 0.09944 0.12029 0.15405 0.15709 0.15892 0.15973 0.15996 0.16004 0.16011 0.16044 0.16073 0.16171 0.16335 0.16774 0.18469 0.19420 0.20187 0.20475 0.22269 0.22874 0.24592 0.26251 0.27395 0.28614 0.28991 0.29183 0.29484 0.30709 0.31137 0.31688 0.31955 0.32024 0.32194 0.33767 0.33975 0.34036 0.34072 0.34080 0.34098 0.34131 0.34139 0.34149 0.34180 0.34232 0.34272 0.34349 0.34468 0.34997 0.35203 0.35476 0.36162 0.37086 0.39751 0.53951 0.55864 0.89058 RFO step: Lambda=-2.59074686D-07. 1 2 3 0.00141862 0.00000173 0.00000000 0.00000207 0.00000171 0.00000171 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 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.78449 2.79599 2.39249 2.92988 2.94114 2.90232 2.10246 2.91313 2.09603 2.08553 2.86177 2.11084 2.92017 2.09079 2.09452 2.57689 2.87494 2.86928 2.10028 2.09408 2.07916 2.58001 2.07622 2.92256 2.88668 2.11284 2.09444 2.08573 2.09468 2.79799 2.07133 2.08496 2.08347 2.08302 1.97169 1.93504 1.96614 1.89118 1.95804 1.82494 1.88093 1.94473 1.90818 1.90157 1.90144 1.94416 1.86167 1.85603 1.94018 1.88763 1.98577 1.89951 1.89218 1.92348 1.92579 1.91161 1.92637 1.90725 1.86844 2.11857 2.05399 2.10917 1.94373 1.91712 1.92847 1.91782 1.90853 1.84569 2.17811 2.06685 2.03768 2.13135 2.03993 2.11190 1.93223 1.87341 1.89841 1.97646 1.86000 1.92260 1.96703 1.93753 1.93834 1.87410 1.86143 1.88121 2.11340 2.13342 2.03515 2.12344 2.13372 2.02430 1.92149 1.92457 1.91781 1.89694 1.89026 1.91231 -3.08368 -0.91360 1.16174 1.01345 -3.10455 -1.02467 2.96275 0.85997 -1.16844 0.75215 -1.35063 2.90415 -1.32718 2.85322 0.82482 1.06231 -1.07931 3.09211 -3.00581 1.13576 -0.97601 -0.97219 -3.11381 1.05761 -0.20912 2.98989 -2.40736 0.79165 1.87617 -1.20800 -1.07839 3.07295 1.02040 1.02834 -1.10350 3.12714 3.07726 0.94542 -1.10713 0.35804 -2.78548 2.45276 -0.69076 -1.71457 1.42510 0.82127 -1.30747 2.94603 2.95277 0.82402 -1.20565 -1.28015 2.87429 0.84461 -0.02284 -3.12783 3.05953 -0.04546 -1.19762 2.98247 0.88979 2.00106 -0.10203 -2.19471 -0.29143 2.81411 1.83690 -1.34074 -2.42773 0.67781 0.08089 -3.11549 -3.05870 0.02810 2.65431 -0.54902 0.54936 -2.65397 -1.56720 1.51266 -0.99103 1.10196 -3.07151 1.14696 -3.04324 -0.93352 -3.05531 -0.96233 1.14739 3.09915 0.01969 0.00938 -3.07008 0.00001 -0.00015 0.00010 0.00000 -0.00002 -0.00001 0.00004 -0.00002 0.00003 0.00002 0.00009 0.00007 0.00002 0.00004 0.00001 0.00000 0.00004 0.00003 0.00003 0.00003 0.00003 0.00000 0.00001 0.00013 0.00006 0.00008 0.00004 0.00003 0.00002 -0.00003 0.00006 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00001 0.00004 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00006 -0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00002 -0.00001 -0.00005 0.00002 0.00003 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00016 0.00018 0.00013 0.00006 0.00004 0.00001 0.00003 0.00004 0.00004 0.00002 0.00002 0.00005 0.00004 0.00005 0.00004 0.00002 0.00004 0.00009 0.00006 0.00002 0.00004 0.00005 0.00005 0.00003 0.00009 0.00004 0.00006 0.00005 0.00005 -0.00010 0.00005 0.00005 0.00002 0.00003 -0.00008 0.00017 0.00005 0.00006 -0.00011 -0.00015 -0.00003 -0.00001 -0.00008 -0.00003 0.00003 0.00008 0.00000 0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00008 0.00000 0.00001 0.00003 0.00000 0.00005 0.00001 -0.00006 0.00007 -0.00008 -0.00006 0.00006 0.00011 0.00000 -0.00002 -0.00003 -0.00005 0.00009 -0.00008 0.00000 0.00008 0.00031 -0.00011 -0.00009 -0.00001 -0.00016 0.00005 0.00008 -0.00002 -0.00005 0.00002 -0.00006 0.00004 0.00004 0.00002 -0.00007 -0.00016 -0.00003 0.00016 -0.00021 0.00015 -0.00015 -0.00002 0.00013 0.00009 -0.00042 -0.00037 -0.00039 -0.00079 -0.00067 -0.00072 -0.00018 -0.00017 -0.00011 -0.00021 -0.00019 -0.00014 -0.00024 -0.00022 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-0.00002 -0.00018 -0.00005 0.00001 0.00002 -0.00033 0.00013 -0.00034 0.00004 0.00033 0.00017 -0.00095 -0.00087 -0.00098 -0.00094 -0.00072 -0.00060 -0.00068 -0.00077 -0.00063 -0.00040 -0.00050 -0.00035 -0.00041 -0.00050 -0.00035 0.00103 0.00108 0.00112 0.00094 0.00100 0.00104 0.00061 0.00066 0.00070 0.00011 -0.00001 0.00029 0.00017 0.00044 0.00032 0.00039 0.00052 0.00055 0.00028 0.00040 0.00043 0.00042 0.00054 0.00058 0.00140 0.00150 0.00147 0.00157 0.00144 0.00154 -0.00008 -0.00024 -0.00018 -0.00033 -0.00048 -0.00043 -0.00023 -0.00038 -0.00033 0.00018 0.00029 0.00030 0.00040 -0.00051 -0.00053 -0.00058 -0.00063 -0.00065 -0.00070 -0.00017 -0.00028 -0.00004 -0.00014 -0.00009 -0.00020 -0.00006 -0.00028 -0.00017 -0.00038 0.00256 0.00228 0.00215 0.00188 0.00269 0.00242 0.00301 0.00294 0.00302 0.00359 0.00352 0.00360 0.00272 0.00265 0.00273 -0.00221 -0.00193 -0.00201 -0.00173 2.78448 2.79554 2.39258 2.92988 2.94103 2.90236 2.10257 2.91312 2.09609 2.08557 2.86206 2.11099 2.92022 2.09089 2.09453 2.57686 2.87504 2.86935 2.10033 2.09416 2.07923 2.58002 2.07623 2.92294 2.88698 2.11302 2.09452 2.08580 2.09473 2.79795 2.07147 2.08501 2.08349 2.08304 1.97176 1.93498 1.96625 1.89151 1.95780 1.82504 1.88070 1.94480 1.90798 1.90148 1.90159 1.94422 1.86169 1.85612 1.94005 1.88769 1.98586 1.89947 1.89212 1.92364 1.92553 1.91163 1.92632 1.90729 1.86853 2.11861 2.05383 2.10929 1.94374 1.91717 1.92844 1.91792 1.90846 1.84563 2.17808 2.06679 2.03777 2.13106 2.04007 2.11205 1.93269 1.87355 1.89861 1.97633 1.85941 1.92256 1.96704 1.93744 1.93831 1.87416 1.86138 1.88130 2.11359 2.13339 2.03497 2.12339 2.13373 2.02432 1.92116 1.92470 1.91747 1.89698 1.89059 1.91248 -3.08463 -0.91447 1.16076 1.01252 -3.10528 -1.02526 2.96207 0.85920 -1.16906 0.75174 -1.35113 2.90380 -1.32759 2.85272 0.82446 1.06333 -1.07823 3.09323 -3.00487 1.13676 -0.97497 -0.97158 -3.11315 1.05831 -0.20900 2.98988 -2.40707 0.79181 1.87661 -1.20769 -1.07800 3.07347 1.02095 1.02862 -1.10310 3.12757 3.07768 0.94596 -1.10655 0.35944 -2.78398 2.45423 -0.68918 -1.71313 1.42664 0.82119 -1.30771 2.94585 2.95244 0.82354 -1.20608 -1.28038 2.87391 0.84429 -0.02266 -3.12754 3.05983 -0.04506 -1.19813 2.98194 0.88921 2.00044 -0.10267 -2.19541 -0.29160 2.81384 1.83687 -1.34088 -2.42782 0.67761 0.08082 -3.11577 -3.05887 0.02772 2.65687 -0.54673 0.55151 -2.65209 -1.56451 1.51508 -0.98802 1.10489 -3.06849 1.15055 -3.03972 -0.92992 -3.05259 -0.95968 1.15012 3.09694 0.01776 0.00738 -3.07181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000026 0.009278 0.001419 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.563825e-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 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 15 15 15 5 11 14 4 5 7 16 6 17 18 10 19 8 20 21 9 12 9 22 23 24 13 25 14 15 26 27 28 29 14 30 31 32 33 1.4735 1.4796 1.2661 1.5504 1.5564 1.5358 1.1126 1.5416 1.1092 1.1036 1.5144 1.117 1.5453 1.1064 1.1084 1.3636 1.5214 1.5184 1.1114 1.1081 1.1002 1.3653 1.0987 1.5466 1.5276 1.1181 1.1083 1.1037 1.1085 1.4806 1.0961 1.1033 1.1025 1.1023 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 4 4 4 5 5 7 3 3 3 6 6 17 1 1 1 3 3 10 4 4 4 8 8 20 3 3 9 6 6 6 9 9 22 7 7 8 5 5 13 1 1 1 14 14 15 7 7 7 27 27 28 10 10 14 2 2 11 11 11 11 31 31 32 1 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 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 5 7 16 7 16 16 6 17 18 17 18 18 3 10 19 10 19 19 8 20 21 20 21 21 9 12 12 9 22 23 22 23 23 8 24 24 13 25 25 14 15 26 15 26 26 27 28 29 28 29 29 14 30 30 11 13 13 31 32 33 32 33 33 112.9696 110.8695 112.6516 108.3567 112.1876 104.5614 107.7694 111.4251 109.3309 108.9517 108.9446 111.3922 106.666 106.3429 111.1642 108.153 113.776 108.8337 108.4139 110.207 110.3396 109.5274 110.3731 109.2776 107.0539 121.3851 117.6849 120.8468 111.3676 109.8427 110.4931 109.8832 109.3505 105.7501 124.7965 118.4218 116.7507 122.1174 116.8796 121.0029 110.7088 107.3386 108.7711 113.243 106.5699 110.1569 112.7026 111.012 111.0584 107.3779 106.6519 107.7852 121.0889 122.2359 116.6056 121.6639 122.2534 115.9839 110.0931 110.2697 109.8826 108.6867 108.3038 109.5671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 11 11 11 5 5 5 5 5 5 7 7 7 16 16 16 4 4 4 7 7 7 16 16 16 4 4 5 5 16 16 3 3 3 17 17 17 18 18 18 1 1 3 3 19 19 4 4 4 20 20 20 21 21 21 3 3 12 12 3 3 3 9 9 9 6 6 22 22 23 23 5 5 25 25 1 1 15 15 26 26 1 1 1 14 14 14 26 26 26 10 10 30 1 1 1 1 1 1 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 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 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 5 5 5 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 3 10 19 14 15 26 6 17 18 6 17 18 6 17 18 1 10 19 1 10 19 1 10 19 9 12 9 12 9 12 8 20 21 8 20 21 8 20 21 13 25 13 25 13 25 9 22 23 9 22 23 9 22 23 8 24 8 24 27 28 29 27 28 29 7 24 7 24 7 24 14 30 14 30 2 13 2 13 2 13 31 32 33 31 32 33 31 32 33 2 11 2 -176.6819 -52.3453 66.5629 58.0665 -177.8777 -58.709 169.7531 49.2726 -66.9465 43.095 -77.3855 166.3954 -76.042 163.4775 47.2584 60.8657 -61.8399 177.1649 -172.2202 65.0742 -55.921 -55.7026 -178.4083 60.5965 -11.9814 171.3083 -137.9317 45.358 107.4968 -69.2135 -61.7875 176.0669 58.4646 58.9197 -63.2259 179.1718 176.3142 54.1686 -63.4337 20.514 -159.5963 140.5328 -39.5775 -98.2376 81.6521 47.0551 -74.9128 168.7953 169.181 47.2131 -69.0788 -73.3473 164.6848 48.3929 -1.3088 -179.2116 175.298 -2.6048 -68.6186 170.883 50.9811 114.6526 -5.8459 -125.7478 -16.6978 161.2367 105.2467 -76.8188 -139.0989 38.8356 4.6344 -178.5046 -175.2508 1.6102 152.0805 -31.4565 31.4758 -152.0611 -89.794 86.669 -56.7817 63.1375 -175.9845 65.7158 -174.365 -53.487 -175.0565 -55.1374 65.7406 177.5682 1.1279 0.5376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:12,15,8,6,9,4,13,10,7,11,3,14,5,2,1/CRV:5.3,7.3,8.3,9.3,12.3,14.1/rA:33OO1CCCCC3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s6;s7s8;s5;s1;s7;s10;s2s11s13;s11;s3;s4;s4;s5;s6;s6;s8;s8;s9;s10;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.497743 0.000000 2.376291 5.365605 0.000000 2.795922 5.338975 1.542861 0.000000 1.432137 4.081438 1.523952 2.490847 0.000000 4.264749 6.806554 2.536237 1.523125 3.848916 0.000000 3.756915 6.405802 1.522687 2.551488 2.542149 2.880054 0.000000 5.103355 7.433539 2.990796 2.508283 4.283457 1.526266 2.514169 0.000000 4.812114 7.256221 2.508404 2.854356 3.686476 2.520557 1.345865 1.498708 0.000000 2.420478 3.525540 2.496972 2.968681 1.503483 4.271035 3.034606 4.416371 3.879894 0.000000 1.421596 2.424340 3.680787 4.073184 2.378596 5.583975 4.913084 6.354151 6.002822 2.807199 0.000000 4.342458 6.849218 2.590438 3.932706 3.019063 4.366060 1.503675 3.888282 2.473865 3.512350 5.271456 0.000000 2.790029 2.346751 3.662605 3.820366 2.499630 5.196579 4.357210 5.473869 5.122224 1.336873 2.561689 4.815341 0.000000 2.398712 1.228374 4.174995 4.306837 2.854880 5.804707 5.211793 6.396577 6.124009 2.415913 1.522903 5.649093 1.481395 0.000000 2.377970 2.836907 4.742056 4.874040 3.691118 6.316051 6.131086 7.329046 7.170456 4.227714 1.520525 6.594024 3.837009 2.514843 0.000000 2.581868 5.951944 1.099767 2.140629 2.139804 2.864612 2.122505 3.533322 3.091400 3.434173 3.946245 2.917658 4.523789 4.772215 4.788319 0.000000 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6.335441 5.650522 1.792297 0.000000 3.388438 2.638220 5.811518 6.042823 4.608380 7.522582 7.138824 8.489436 8.239807 4.910787 2.166518 7.456710 4.220752 2.766753 1.102288 5.830494 6.034018 5.423105 4.844932 7.885504 7.776143 8.672062 9.498860 9.180096 6.003304 2.552601 7.054335 8.550778 7.291042 4.933465 1.787797 1.801287 0.000000 1.1739074 0.3294727 0.3148595 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= 182 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7454 LenP2D= 24944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.51D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.369702002644 -655.488235982946 -0.118533980302 -655.604393340528 -0.116157357582 -653.032721455782 2.571671884747 -655.410069114520 -2.377347658739 -655.693790976320 -0.283721861800 -655.705223516084 -0.011432539764 -655.705894103333 -0.000670587249 -655.705943918696 -0.000049815363 -655.705946752451 -0.000002833754 -655.706078790644 -0.000132038193 -655.706079008891 -0.000000218247 -655.706079073475 -0.000000064584 -655.706079306884 -0.000000233409 -655.706079329075 -0.000000022191 -655.706079330092 -0.000000001017 -655.706079330196 -0.000000000104 -655.706079330207 -0.000000000011 -655.706079330205 0.000000000002 -655.706079330 19 6.533568698508e+02 -3.584521106535e+03 1.247023959368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25203004e+00 -6.00086105e-01 -4.05208508e-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 8 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 0.014244526 0.021594601 -0.013671541 -0.051804641 0.012212048 0.018526158 0.009152911 0.009740020 0.005128817 0.003260227 0.008842298 -0.003136961 0.007969239 -0.006436684 0.007230561 0.001665606 0.000349942 -0.000806559 -0.004508038 -0.004385479 -0.002865780 0.003319401 0.002110004 0.000678884 0.005286131 0.006018093 0.003428357 0.018259109 -0.013342100 0.000222915 -0.021061848 0.008778327 0.001358994 0.001674740 -0.000312815 -0.000290796 -0.015059583 0.007949781 -0.009309987 0.028998626 -0.016977170 0.003551487 -0.001993523 0.003764931 -0.004479620 -0.003114235 0.000224395 -0.008333413 -0.004571754 -0.005523564 0.005203588 -0.005958608 -0.000038694 -0.002345814 0.000745162 -0.012022993 -0.005986954 -0.000237368 0.006436231 0.002947770 0.003234154 0.001159106 -0.006269947 0.000388478 0.002060735 0.009831443 0.008465155 0.001016042 0.002053724 0.005704580 -0.006559409 0.000091133 0.010872445 -0.002815165 -0.001071199 -0.002613677 -0.012748434 -0.004468434 -0.007518363 -0.006751964 0.000417241 0.004830033 -0.001636237 0.001811618 -0.003838197 -0.002192083 -0.007974940 -0.004232340 0.000007031 0.007939143 0.000698978 0.003097076 0.004374241 0.001809840 -0.001509712 -0.005822430 -0.004067164 -0.002108158 0.002038297 0.051804641 0.009358372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -655.719996731953 -655.720028424519 -0.000031692566 -655.720027710883 0.000000713636 -655.720028679063 -0.000000968180 -655.720028754969 -0.000000075906 -655.720028783065 -0.000000028097 -655.720028784094 -0.000000001028 -655.720028784178 -0.000000000084 -655.720028784187 -0.000000000009 -655.720028784 9 6.523542163147e+02 -3.544703908599e+03 1.227747410179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.772005 -18.758064 -9.988443 -9.967795 -9.961251 -9.936316 -9.921828 -9.914305 -9.911282 -9.897350 -9.897091 -9.896597 -9.891796 -9.888183 -9.885612 -0.955215 -0.940886 -0.771178 -0.739836 -0.715363 -0.696156 -0.674235 -0.630604 -0.612907 -0.582829 -0.560866 -0.534221 -0.529727 -0.476160 -0.466844 -0.447814 -0.439155 -0.422850 -0.417008 -0.400935 -0.387180 -0.380872 -0.373333 -0.366708 -0.358967 -0.353293 -0.346883 -0.342889 -0.336977 -0.327078 -0.323342 -0.321788 -0.318356 -0.288555 -0.278726 -0.278490 -0.265497 -0.248340 -0.232349 -0.207241 -0.192382 -0.102422 -0.018005 -0.001893 0.054984 0.073465 0.084987 0.100858 0.105595 0.109804 0.115061 0.120644 0.123569 0.133959 0.135068 0.140918 0.145100 0.150148 0.154403 0.162262 0.172217 0.174509 0.177742 0.180026 0.184199 0.191471 0.194720 0.202606 0.206188 0.209982 0.222125 0.224076 0.231190 0.247059 0.261832 0.267370 0.275476 0.282069 0.287686 0.293043 0.301930 0.310558 0.318112 0.329848 0.338820 0.343408 0.351613 0.356407 0.358688 0.374614 0.376703 0.384248 0.392400 0.403770 0.412445 0.423534 0.428264 0.432286 0.447057 0.467315 0.471889 0.480501 0.488050 0.495148 0.504466 0.508422 0.537253 0.540455 0.557189 0.564507 0.577269 0.603485 0.615159 0.635691 0.655574 0.693246 0.731958 0.752270 0.770322 0.780481 0.827269 0.850024 0.882966 0.891481 0.900685 0.918949 0.930911 0.950124 0.958850 0.969673 0.974990 1.010497 1.026103 1.036982 1.058420 1.075815 1.091819 1.101536 1.105563 1.110919 1.115713 1.135239 1.150327 1.162988 1.204233 1.245385 1.254329 1.283672 1.318964 1.321588 1.367532 1.397272 1.409963 1.482527 1.679893 1.814854 22.333492 22.429582 22.526082 22.552271 22.569261 22.603315 22.622558 22.638571 22.650099 22.670074 22.690848 22.704381 22.742520 41.547493 41.571691 29.116995 29.117137 15.956026 15.958368 15.958212 15.954706 15.954129 15.957264 15.956647 15.957970 15.955763 15.955984 15.958208 15.957262 15.955945 2.482731 2.561780 1.413616 1.622149 1.596194 1.412252 1.526510 1.521182 1.481050 1.571600 1.456836 1.493044 1.421134 1.189669 1.282369 1.324251 1.226629 1.154660 1.135887 1.441276 1.089352 1.181240 1.051090 1.581159 1.193408 1.629871 1.361323 1.394730 1.306133 1.244037 1.281294 1.218749 1.438119 1.442124 1.723240 1.392363 1.425630 1.517743 2.179514 1.190856 2.349699 1.801659 1.420419 1.694479 1.933932 1.144413 1.297492 1.393871 1.264298 1.218436 1.211680 1.068574 1.114758 1.174469 1.002238 1.433522 1.288178 1.458718 1.426331 1.400871 1.094390 1.281219 1.225658 1.226453 1.278688 1.284873 1.242796 1.336519 1.413744 1.427395 1.511559 1.410903 1.472224 1.617511 1.363638 1.414509 1.438338 1.791465 1.313403 1.431170 1.564091 1.702111 1.588139 1.901490 1.847086 1.882145 1.331029 1.832626 1.697960 1.853364 1.787710 1.804831 2.124774 1.504377 1.951993 1.729184 1.792810 2.335388 2.012492 2.090578 2.204627 2.028067 2.193172 2.054812 2.670627 2.620602 2.063244 1.775198 1.824616 2.135673 2.306992 2.522204 2.559580 2.110782 2.076930 2.025421 1.975666 2.484645 2.203642 2.207486 2.706229 2.803073 2.825390 2.893580 2.779846 3.020088 3.021817 2.967659 3.038500 3.012628 2.994008 3.051453 3.021611 3.008893 2.907511 2.669340 2.617121 2.667942 2.611546 2.655265 2.652673 2.803836 2.683637 2.704196 2.608375 2.697505 2.760156 2.956957 2.971092 2.755590 2.867713 2.864762 2.908701 2.923856 5.179055 5.276477 57.412699 57.410354 57.398696 57.403231 57.411162 57.407939 57.393892 57.395575 57.392325 57.381944 57.384458 57.397229 57.388871 105.843416 105.842612 6.523542163147D+02 PT1796.600S Sat Jul 1 04:39:12 2017 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 O 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 -0.260659 -0.193081 -0.212675 -0.448323 -0.133539 -0.453880 0.404329 -0.431614 -0.413979 -0.129917 -0.098472 -0.861349 -0.378776 0.166484 -0.731947 0.245171 0.220639 0.244254 0.247863 0.214900 0.209918 0.215478 0.214384 0.222460 0.260681 0.219091 0.226240 0.235136 0.227245 0.273131 0.233497 0.231380 0.235930 0.00000 -9.93632 -9.92183 -9.91431 -9.91128 -9.89735 -9.89709 -9.89660 -9.89180 -9.88818 -9.88561 -0.95522 -0.94089 -0.77118 -0.73984 -0.71536 -0.69616 -0.67424 -0.63060 -0.61291 -0.58283 -0.56087 -0.53422 -0.52973 -0.47616 -0.46684 -0.44781 -0.43915 -0.42285 -0.41701 -0.40093 -0.38718 -0.38087 -0.37333 -0.36671 -0.35897 -0.35329 -0.34688 -0.34289 -0.33698 -0.32708 -0.32334 -0.32179 -0.31836 -0.28855 -0.27873 -0.27849 -0.26550 -0.24834 -0.23235 -0.20724 -0.19238 -0.10242 -0.01800 -0.00189 0.05498 0.07347 0.08499 0.10086 0.10560 0.10980 0.11506 0.12064 0.12357 0.13396 0.13507 0.14092 0.14510 0.15015 0.15440 0.16226 0.17222 0.17451 0.17774 0.18003 0.18420 0.19147 0.19472 0.20261 0.20619 0.20998 0.22212 0.22408 0.23119 0.24706 0.26183 0.26737 0.27548 0.28207 0.28769 0.29304 0.30193 0.31056 0.31811 0.32985 0.33882 0.34341 0.35161 0.35641 0.35869 0.37461 0.37670 0.38425 0.39240 0.40377 0.41245 0.42353 0.42826 0.43229 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0.73911 0.88400 0.08652 0.21534 0.01098 1.17444 0.81394 0.74356 0.56923 0.73036 0.91866 0.90135 0.00747 0.12888 0.10242 1.17420 0.81429 0.72216 0.74760 0.93023 0.88465 0.91183 0.26791 0.16932 0.23168 1.17441 0.81406 0.75463 0.54524 0.90520 0.78199 0.92478 0.02855 0.23062 0.17823 1.17465 0.81389 0.79686 0.34266 0.86515 0.69145 0.90378 0.05347 0.15154 0.02707 1.17421 0.81432 0.72621 0.69880 0.91284 0.88947 0.92156 0.18968 0.17351 0.21497 0.51055 0.25399 0.51393 0.28036 0.51308 0.24353 0.51225 0.25243 0.51488 0.27540 0.51357 0.28100 0.51010 0.27809 0.51282 0.27447 0.51655 0.27166 0.51119 0.23149 0.51099 0.27797 0.51062 0.26707 0.51067 0.25771 0.50818 0.26492 0.50937 0.22983 0.50748 0.26158 0.50949 0.26299 0.50530 0.25491 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 O 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 -0.284520 -0.218380 -0.195673 -0.440140 -0.127780 -0.434542 0.395335 -0.432864 -0.388346 -0.134710 -0.090318 -0.853857 -0.337718 0.179481 -0.715558 0.235462 0.205712 0.243398 0.235321 0.209722 0.205430 0.211805 0.212710 0.211782 0.257316 0.211039 0.222311 0.231624 0.226900 0.260800 0.230944 0.227520 0.239794 0.00000 1.39494490e+00 -5.22976631e-01 -3.48690931e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5456 -1.3293 -0.8863 3.8889 -103.1090 -87.6224 -89.5227 0.2232 8.4877 1.2048 -9.6910 5.7956 3.8953 0.2232 8.4877 1.2048 78.4627 1.0908 9.3473 -0.8556 4.2603 -30.9355 -0.2524 -4.2052 2.1655 0.8971 -3976.3238 -828.4561 -568.2773 -53.0141 159.5838 -29.0717 4.0615 -37.7650 -8.3278 -721.6693 -739.9184 -233.6564 6.1136 -13.3257 1.8037 0 -655.7200288 6.951E-9 5.707E-5 -7.2049953,4.3089098,2.8960855,0.1659509,6.3104275,0.8957392 C01 [X(C13H18O2)] 1.3949449 -0.5229766 -0.3486909 @ -0.000146078 -0.000044578 0.000024551 -0.000091063 -0.000007156 0.000035324 -0.000017524 0.000065215 0.000028926 0.000044794 0.000053390 0.000017025 0.000026827 0.000095124 -0.000033618 0.000005441 -0.000056322 -0.000042364 0.000042694 -0.000002094 -0.000021403 -0.000045020 0.000000149 0.000014269 -0.000027133 0.000020656 -0.000008872 0.000003479 -0.000083576 0.000142196 0.000278841 0.000165370 -0.000104786 -0.000018725 -0.000019271 -0.000009279 0.000015655 0.000052729 -0.000175093 0.000004684 -0.000060477 0.000144147 -0.000065691 0.000098568 -0.000048719 0.000000614 -0.000027874 -0.000054062 -0.000019857 -0.000035602 0.000016540 -0.000014547 -0.000000147 -0.000013326 0.000006756 -0.000072389 -0.000023676 -0.000018115 0.000023142 0.000031372 0.000005222 -0.000000552 -0.000010613 0.000021322 0.000005451 0.000025435 0.000038003 -0.000006146 -0.000009486 0.000019513 -0.000032915 -0.000014730 0.000020011 0.000011676 -0.000003770 -0.000035909 -0.000081972 0.000002156 -0.000040547 -0.000022316 0.000000570 0.000024552 -0.000002449 0.000005271 -0.000028394 0.000003868 -0.000019812 -0.000019728 -0.000008317 0.000062760 0.000021926 0.000007002 0.000021923 0.000007084 -0.000012287 -0.000008494 0.000000916 -0.000025899 0.000029641 188.13789999999995 AuxInfo=1/0/N:12,15,8,6,9,4,13,10,7,11,3,14,5,2,1/CRV:5.3,7.3,8.3,9.3,12.3,14.1/rA:33OO1CCCCC3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s6;s7s8;s5;s1;s7;s10;s2s11s13;s11;s3;s4;s4;s5;s6;s6;s8;s8;s9;s10;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000126411 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:12,15,8,6,9,4,13,10,7,11,3,14,5,2,1/CRV:5.3,7.3,8.3,9.3,12.3,14.1/rA:33OO1CCCCC3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s6;s7s8;s5;s1;s7;s10;s2s11s13;s11;s3;s4;s4;s5;s6;s6;s8;s8;s9;s10;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11216.inp" -scrdir="/scratch/" chk=000126411-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 000126411 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 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000307 0.000063 0.021092 0.007248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.848880e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1008.8822322704 186 432 186 56 56 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 33 33 33 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 0 188.13789999999995 AuxInfo=1/0/N:12,15,8,6,9,4,13,10,7,11,3,14,5,2,1/CRV:5.3,7.3,8.3,9.3,12.3,14.1/rA:33OO1CCCCC3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s6;s7s8;s5;s1;s7;s10;s2s11s13;s11;s3;s4;s4;s5;s6;s6;s8;s8;s9;s10;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.631647 0.000000 2.425721 5.566018 0.000000 2.910435 5.680141 1.550425 0.000000 1.473492 4.202598 1.556385 2.558400 0.000000 4.379973 7.195019 2.554670 1.541561 3.924240 0.000000 3.809706 6.608328 1.535839 2.568414 2.566423 2.900847 0.000000 5.229372 7.810975 3.030772 2.531794 4.364073 1.545288 2.554995 0.000000 4.898257 7.541855 2.529760 2.868273 3.735373 2.530430 1.363632 1.518357 0.000000 2.464915 3.633404 2.572189 3.085231 1.514381 4.424369 3.134864 4.581280 4.018833 0.000000 1.479576 2.459753 3.787191 4.255477 2.462090 5.773553 5.018782 6.551094 6.151161 2.871821 0.000000 4.366346 6.961074 2.616195 3.967044 3.028966 4.399234 1.521351 3.945622 2.510268 3.591420 5.331104 0.000000 2.816774 2.407473 3.759307 3.995851 2.521070 5.422178 4.490174 5.716369 5.319676 1.365280 2.567211 4.908383 0.000000 2.489841 1.266052 4.319181 4.558231 2.936807 6.087448 5.360578 6.675391 6.336120 2.478691 1.546554 5.732937 1.480632 0.000000 2.422752 2.910298 4.836830 5.051964 3.770907 6.501801 6.226853 7.521161 7.309424 4.294794 1.527565 6.643565 3.856360 2.567078 0.000000 2.551208 6.069971 1.112572 2.174425 2.128580 2.917915 2.153970 3.619573 3.147119 3.471275 3.964926 2.931242 4.560481 4.840653 4.796145 0.000000 3.160949 5.209978 2.184624 1.109171 2.708338 2.171840 2.958362 2.750290 3.131268 2.642671 4.259004 4.302947 3.391516 4.171400 5.156988 3.077877 0.000000 2.600737 5.419070 2.175589 1.103613 2.843131 2.198969 3.496567 3.503276 3.924271 3.530521 3.910997 4.777623 4.175750 4.387714 4.397799 2.410925 1.774920 0.000000 2.108188 4.609728 2.189175 3.517569 1.117006 4.732791 2.773100 5.016165 4.098853 2.147025 2.754421 2.638355 3.087970 3.394390 4.101607 2.446404 3.757436 3.826517 0.000000 4.993572 7.529391 3.515569 2.187736 4.736672 1.106399 3.966495 2.191447 3.482064 5.090267 6.315767 5.478968 5.911434 6.527490 6.888913 3.871058 2.534383 2.511324 5.647170 0.000000 4.617987 7.784996 2.782013 2.178793 4.268253 1.108373 3.127927 2.178835 2.884350 5.070210 6.082519 4.480679 6.123529 6.642145 6.704439 2.713619 3.089662 2.558186 4.924349 1.780979 0.000000 5.573396 7.686208 3.607731 2.902691 4.693749 2.188404 3.180404 1.111419 2.165302 4.555235 6.766964 4.523194 5.550373 6.638520 7.773524 4.394783 2.681513 3.869548 5.438411 2.453807 3.087790 0.000000 6.215901 8.908660 3.959294 3.492307 5.378293 2.194288 3.348480 1.108142 2.156016 5.670745 7.581658 4.588671 6.822977 7.768833 8.501983 4.361989 3.805795 4.357565 5.956179 2.599884 2.452750 1.769704 0.000000 5.864125 8.377105 3.523246 3.964802 4.600242 3.514628 2.120902 2.240497 1.100246 4.769357 7.052391 2.689249 6.075526 7.182006 8.280349 4.074424 4.146929 5.024499 4.794020 4.387802 3.785267 2.703521 2.475110 0.000000 3.440955 4.546777 2.792761 3.273622 2.237178 4.335563 2.814401 4.121862 3.456159 1.098689 3.965582 3.257626 2.148574 3.484479 5.389648 3.824921 2.715899 3.993549 2.714829 5.029177 5.069118 3.971034 5.178090 4.047116 0.000000 2.122230 2.949955 4.128324 4.926117 2.701579 6.399446 5.160952 7.038885 6.411492 3.188264 1.118066 5.147259 3.012447 2.151316 2.181878 4.214653 4.996247 4.716436 2.519147 7.069140 6.628539 7.321156 8.048557 7.210365 4.202292 0.000000 4.242607 6.327573 2.995157 4.342438 2.841882 5.041878 2.201011 4.611774 3.229266 3.084257 4.938189 1.108331 4.287897 5.161432 6.362552 3.478581 4.461280 5.110552 2.294932 6.069328 5.280427 4.990224 5.380149 3.406320 2.740684 4.644182 0.000000 5.455388 7.953289 3.549471 4.744681 4.097109 4.895933 2.176436 4.135167 2.622459 4.497137 6.419216 1.103721 5.811541 6.743397 7.745443 3.853770 5.042258 5.643939 3.722191 5.956513 4.951521 4.691421 4.574883 2.331336 3.966223 6.214769 1.782506 0.000000 4.312480 7.176956 2.842890 4.325326 3.205130 4.792551 2.180610 4.598000 3.273222 4.123829 5.271525 1.108455 5.373333 5.947720 6.460498 2.734749 4.859848 4.951921 2.588598 5.893403 4.644955 5.324728 5.170386 3.523309 4.044483 4.969581 1.777965 1.787250 0.000000 3.897115 2.648731 4.646080 4.739674 3.531672 6.060652 5.192019 6.198599 5.856874 2.159142 3.553707 5.595565 1.096100 2.201668 4.727876 5.537267 3.948475 4.993089 4.059221 6.458879 6.872488 5.848406 7.294668 6.518971 2.516041 3.957167 4.896551 6.387579 6.187437 0.000000 2.641193 3.144624 4.884995 4.755075 4.044691 6.141401 6.356453 7.279419 7.292876 4.487287 2.169969 7.006785 4.027535 2.866491 1.103311 4.896593 4.816561 3.956951 4.623286 6.362943 6.394376 7.472407 8.238989 8.323053 5.540940 3.097573 6.819169 8.094131 6.909708 4.829505 0.000000 2.696110 3.960855 4.965356 5.318180 4.063303 6.669438 6.359157 7.753097 7.493423 4.900418 2.171624 6.695013 4.697315 3.516223 1.102526 4.675037 5.636066 4.614365 4.231457 7.114707 6.689729 8.149161 8.663984 8.456237 5.970477 2.489256 6.524628 7.793705 6.335441 5.650522 1.792297 0.000000 3.388437 2.638221 5.811517 6.042822 4.608380 7.522582 7.138824 8.489436 8.239806 4.910787 2.166518 7.456710 4.220752 2.766754 1.102287 5.830493 6.034017 5.423104 4.844931 7.885504 7.776143 8.672062 9.498860 9.180096 6.003304 2.552601 7.054335 8.550778 7.291041 4.933465 1.787797 1.801287 0.000000 C13H18O2 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 0 188.13789999999995 AuxInfo=1/0/N:12,15,8,6,9,4,13,10,7,11,3,14,5,2,1/CRV:5.3,7.3,8.3,9.3,12.3,14.1/rA:33OO1CCCCC3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s6;s7s8;s5;s1;s7;s10;s2s11s13;s11;s3;s4;s4;s5;s6;s6;s8;s8;s9;s10;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1739073 0.3294727 0.3148595 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= 8001 NPrTT= 40272 LenC2= 7454 LenP2D= 24944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.51D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.401249014589 -655.509508794106 -0.108259779517 -655.584343885085 -0.074835090979 -653.449823973713 2.134519911371 -655.459887946316 -2.010063972603 -655.710528973024 -0.250641026708 -655.718938875913 -0.008409902890 -655.719633595968 -0.000694720055 -655.719774957790 -0.000141361822 -655.719777368067 -0.000002410277 -655.720043115382 -0.000265747315 -655.720043025087 0.000000090296 -655.720043454791 -0.000000429705 -655.720043612081 -0.000000157290 -655.720043659032 -0.000000046951 -655.720043662666 -0.000000003634 -655.720043662879 -0.000000000213 -655.720043662894 -0.000000000015 -655.720043662904 -0.000000000010 -655.720043663 19 6.523541165046e+02 -3.544703724158e+03 1.227747331720e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511292. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 3.35D+02 1.20D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 1.59D+02 2.38D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 4.76D-01 7.20D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 1.83D-04 1.21D-03. 48 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 1.83D-08 9.45D-06. 4 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 1.40D-12 1.03D-07. 1 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 5.30D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 449 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.800 -3.197 119.723 -3.121 -2.269 119.007 337.874 -10.831 190.355 6.362 -8.721 213.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2017.200S Sat Jul 1 04:48:03 2017 -18.77200 -18.75806 -9.98844 -9.96780 -9.96125 -9.93632 -9.92183 -9.91431 -9.91129 -9.89735 -9.89709 -9.89660 -9.89180 -9.88819 -9.88561 -0.95522 -0.94089 -0.77118 -0.73984 -0.71536 -0.69616 -0.67424 -0.63060 -0.61291 -0.58283 -0.56087 -0.53422 -0.52973 -0.47616 -0.46684 -0.44781 -0.43916 -0.42285 -0.41701 -0.40094 -0.38718 -0.38087 -0.37333 -0.36671 -0.35897 -0.35329 -0.34688 -0.34289 -0.33698 -0.32708 -0.32334 -0.32179 -0.31836 -0.28855 -0.27873 -0.27849 -0.26550 -0.24834 -0.23235 -0.20724 -0.19238 -0.10242 -0.01801 -0.00189 0.05499 0.07346 0.08499 0.10086 0.10559 0.10980 0.11506 0.12064 0.12357 0.13395 0.13506 0.14092 0.14510 0.15015 0.15440 0.16226 0.17221 0.17451 0.17774 0.18003 0.18420 0.19147 0.19472 0.20261 0.20618 0.20998 0.22212 0.22407 0.23119 0.24706 0.26183 0.26738 0.27547 0.28207 0.28769 0.29304 0.30193 0.31056 0.31811 0.32984 0.33882 0.34340 0.35161 0.35640 0.35868 0.37461 0.37670 0.38424 0.39240 0.40376 0.41245 0.42354 0.42826 0.43229 0.44705 0.46732 0.47189 0.48050 0.48804 0.49515 0.50446 0.50842 0.53724 0.54044 0.55719 0.56450 0.57726 0.60349 0.61516 0.63569 0.65556 0.69324 0.73193 0.75227 0.77031 0.78048 0.82726 0.85002 0.88296 0.89148 0.90068 0.91895 0.93091 0.95012 0.95885 0.96967 0.97499 1.01049 1.02609 1.03698 1.05842 1.07581 1.09182 1.10154 1.10556 1.11092 1.11571 1.13524 1.15033 1.16299 1.20423 1.24539 1.25433 1.28367 1.31896 1.32159 1.36753 1.39727 1.40996 1.48253 1.67989 1.81486 22.33349 22.42958 22.52608 22.55227 22.56926 22.60331 22.62256 22.63857 22.65010 22.67007 22.69084 22.70438 22.74252 41.54749 41.57169 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 O 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 -0.284527 -0.218379 -0.195832 -0.440144 -0.127697 -0.434534 0.395342 -0.432828 -0.388345 -0.134699 -0.090291 -0.853870 -0.337716 0.179457 -0.715555 0.235508 0.205726 0.243400 0.235302 0.209716 0.205434 0.211796 0.212709 0.211779 0.257313 0.211034 0.222314 0.231623 0.226909 0.260800 0.230942 0.227522 0.239792 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C C C C C C C C C -0.284527 -0.218379 0.039676 0.008982 0.107606 -0.019383 0.395342 -0.008323 -0.176566 0.122614 0.120743 -0.173024 -0.076917 0.179457 -0.017299 0.00000 -1.37972433e+00 5.36122858e-01 -3.87188922e-01 1.89800218e+02 -3.19714165e+00 1.19723449e+02 -3.12066278e+00 -2.26869634e+00 1.19007462e+02 -0.0002 0.0004 0.0008 6.3207 11.5677 17.3709 40.3328 56.0887 60.3656 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.3126 55.5796 60.3385 96.0847 140.9709 176.6761 197.7184 201.8000 224.5253 245.9573 265.0985 298.9385 312.4649 357.3819 383.5606 396.3661 418.3336 434.7601 485.2072 512.9231 550.5414 584.6693 619.5917 674.4122 727.9799 762.8234 783.4465 803.4380 806.2000 842.0773 860.9954 881.3396 886.4289 927.1906 959.3806 996.6861 1007.6898 1017.1327 1028.0041 1047.3535 1066.1456 1072.1256 1090.0546 1094.6401 1110.8076 1119.7499 1145.7314 1155.7498 1171.1264 1203.5223 1226.9197 1240.2101 1248.1628 1267.7522 1288.8033 1303.5425 1308.4657 1324.1434 1330.6481 1343.6865 1349.2059 1358.6693 1373.6737 1388.0943 1401.2238 1458.4507 1458.9754 1469.0813 1470.3933 1473.7300 1475.4150 1478.1419 1589.8352 1627.0869 1681.7753 2884.9626 2891.4566 2947.2831 2950.4706 2957.6034 2976.0097 2981.2714 3007.2417 3009.3141 3025.9379 3043.9808 3066.1332 3076.6550 3089.8872 3107.6915 3108.1691 3117.2182 3150.7633 5.1525 3.3609 3.4184 3.5947 3.2559 1.0973 1.7551 3.9683 2.7387 1.4852 3.4049 1.8577 2.6420 3.4092 3.9448 2.9566 3.9322 3.2964 4.0133 5.0960 3.9703 2.3031 2.5711 4.0425 3.1329 2.6892 3.0918 1.4022 2.3804 2.1677 2.4428 1.5948 2.2423 1.9047 2.3127 1.3404 1.7896 1.9275 1.8556 1.5609 2.1288 2.0581 2.1113 2.2663 1.7792 1.3482 1.9022 1.5292 2.1983 1.4838 1.5090 1.4940 1.3189 1.1949 1.3357 1.5537 1.4219 1.4727 1.6023 1.5012 1.5969 1.6425 1.8827 1.2248 1.2271 1.0877 1.0506 1.0792 1.0544 1.0881 1.0538 1.0609 9.9757 7.5635 6.9220 1.0803 1.0793 1.0807 1.0648 1.0390 1.0680 1.0630 1.0354 1.0917 1.0966 1.1012 1.0959 1.0974 1.0905 1.0882 1.1003 1.1002 1.0977 0.0049 0.0061 0.0073 0.0196 0.0381 0.0202 0.0404 0.0952 0.0813 0.0529 0.1410 0.0978 0.1520 0.2565 0.3419 0.2737 0.4054 0.3671 0.5567 0.7899 0.7090 0.4639 0.5815 1.0833 0.9782 0.9220 1.1181 0.5333 0.9115 0.9057 1.0670 0.7299 1.0381 0.9648 1.2542 0.7845 1.0707 1.1749 1.1553 1.0088 1.4257 1.3938 1.4781 1.5999 1.2935 0.9960 1.4712 1.2035 1.7764 1.2663 1.3384 1.3539 1.2106 1.1315 1.3071 1.5555 1.4343 1.5214 1.6716 1.5970 1.7127 1.7864 2.0931 1.3905 1.4195 1.3631 1.3176 1.3722 1.3432 1.3924 1.3515 1.3657 14.8558 11.7976 11.5350 5.2973 5.3164 5.5307 5.4615 5.3548 5.5731 5.5663 5.5169 5.8249 5.9157 6.0120 6.0702 6.1201 6.1344 6.1919 6.2630 6.2988 6.4205 2.0130 0.3627 0.8800 2.7824 2.8685 0.1988 1.4502 1.5767 1.4652 0.4475 3.4419 3.0557 0.2435 2.7254 9.9303 0.6433 15.4038 0.5748 0.4268 2.5288 2.9914 4.6445 6.0196 2.3695 1.4326 7.1796 11.2025 7.9170 4.2713 28.9940 4.5347 8.1144 0.1855 6.3924 9.1482 3.7421 36.8853 19.0578 47.1766 6.8669 1.9551 4.0118 26.7028 16.9606 10.7322 1.6163 8.6184 11.8179 3.0237 4.1049 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