Gaussian 09 GINC-KIMIK2027 CBGUSER 000169864 EM64L-G09RevD.01 7-Sep-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 160.12779999999998 0 1 AuxInfo=1/0/N:12,13,10,9,11,7,8,5,6,4,2,3,1/CRV:2.2,5.2/rA:33OCCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s5;s6s7;s4;s4;s3;s9;s11;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21521.inp" -scrdir="/scratch/" chk=000169864.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 000169864 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 3 29 3 4 5 14 6 11 9 10 15 7 16 17 8 18 19 8 20 21 22 23 12 24 25 26 27 28 13 30 31 32 33 1.4297 0.9727 1.5507 1.5339 1.5376 1.1016 1.5401 1.476 1.5373 1.5277 1.0979 1.5268 1.0968 1.0924 1.5282 1.0986 1.0982 1.5249 1.0961 1.0973 1.0961 1.0965 1.522 1.0965 1.0925 1.095 1.0947 1.0936 1.2004 1.0954 1.0946 1.0934 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 5 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 7 7 16 3 3 3 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 4 4 4 12 12 24 4 4 4 26 26 27 9 9 9 30 30 31 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 29 4 5 14 5 14 14 2 6 11 6 11 11 9 10 15 10 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 30 31 32 31 32 32 108.3032 113.332 111.9699 106.5846 110.5125 106.9003 107.1378 109.07 107.806 107.4645 110.384 112.0819 109.8943 109.6813 109.5988 109.9038 112.559 107.2102 107.8261 111.6283 110.6261 112.1453 109.7023 105.3994 107.116 113.0082 109.1012 110.5962 109.0738 109.445 105.3186 112.0132 109.6645 109.358 109.5685 109.2796 106.8177 111.6505 109.4348 110.0031 109.4698 109.536 106.6155 113.429 110.6323 111.1239 109.2472 104.7559 107.3315 112.4546 110.9583 112.5302 106.0631 111.0612 103.1946 109.8738 111.3208 111.9344 107.851 106.9018 108.7784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 A64 A65 3 11 3 11 11 13 11 13 13 33 13 33 12 31 12 31 -1 -1 -2 -2 179.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9718 179.9768 180.0235 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 29 29 29 4 4 4 5 5 5 14 14 14 3 3 3 5 5 5 14 14 14 3 3 3 4 4 4 14 14 14 1 1 1 2 2 2 11 11 11 2 2 2 10 10 10 15 15 15 2 2 2 9 9 9 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 4 4 4 24 24 24 25 25 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 2 6 11 1 6 11 1 6 11 1 6 11 9 10 15 9 10 15 9 10 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 30 31 32 30 31 32 30 31 32 174.5888 54.7139 -63.6929 62.7319 -178.9986 -56.1446 -171.4294 -53.1599 69.6942 -54.5778 63.6917 -173.4542 -175.092 -51.0464 67.2816 58.296 -177.6585 -59.3305 -57.967 66.0785 -175.5934 54.5092 -67.9532 172.5289 -178.124 59.4135 -60.1044 -62.0089 175.5287 56.0108 172.1214 50.6031 -64.7889 53.0807 -68.4376 176.1704 -71.0419 167.4398 52.0478 -177.4211 59.4142 -59.7106 60.279 -62.8857 177.9895 -58.1263 178.709 59.5842 -49.1775 -167.7915 77.1515 73.1689 -45.4452 -160.5022 -168.788 72.598 -42.459 -54.6141 -176.4926 66.6863 68.3763 -53.5023 -170.3234 -176.6071 61.5144 -55.3067 -53.8268 -175.1816 68.0018 67.7069 -53.6479 -170.4645 -177.5524 61.0928 -55.7239 53.974 175.3085 -68.1237 175.9075 -62.758 53.8099 -67.3715 53.963 170.5309 169.7239 50.3182 -71.6669 -66.3535 174.2408 52.2557 48.3714 -71.0342 166.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7021 NPrTT= 34786 LenC2= 6741 LenP2D= 23049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.24D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00275 0.00405 0.00435 0.00527 0.00651 0.00779 0.01168 0.01979 0.02092 0.03214 0.03222 0.03505 0.03594 0.03650 0.03807 0.04195 0.04460 0.04662 0.04806 0.04827 0.04930 0.04976 0.05230 0.05338 0.05488 0.05532 0.05608 0.05650 0.05756 0.06002 0.06774 0.07049 0.07725 0.07888 0.08005 0.08147 0.08437 0.08529 0.08582 0.08935 0.09963 0.10750 0.11984 0.12399 0.13526 0.15572 0.15685 0.15735 0.15997 0.16009 0.16029 0.16066 0.16126 0.17057 0.18973 0.19934 0.21333 0.22654 0.24063 0.27497 0.27872 0.28837 0.29238 0.29259 0.29419 0.29919 0.30581 0.32811 0.32953 0.33462 0.33638 0.33839 0.33882 0.33934 0.33976 0.34029 0.34094 0.34111 0.34129 0.34145 0.34208 0.34277 0.34357 0.34525 0.34578 0.34897 0.36304 0.37299 0.38059 0.39090 0.52459 1.01217 RFO step: Lambda=-4.49418722D-08. 1 2 0.00073983 0.00000034 0.00000026 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.81753 1.87634 2.95606 2.97030 2.94649 2.10145 2.95174 2.80424 2.95057 2.92414 2.10292 2.91766 2.09719 2.08909 2.91350 2.09378 2.09480 2.91693 2.09189 2.09688 2.09144 2.09393 2.91939 2.09732 2.09349 2.08502 2.09057 2.08194 2.33142 2.08992 2.09153 2.08773 2.03055 1.88281 2.04852 1.89922 1.81866 1.90351 1.88706 1.90148 1.85945 1.86454 1.91967 1.93164 1.96483 1.92015 1.90030 2.02987 1.86096 1.91337 1.87928 1.87401 1.98950 1.88964 1.90371 1.90196 1.91632 1.85800 1.98582 1.85318 1.89822 1.91565 1.93008 1.87641 1.92792 1.91838 1.91369 1.92597 1.91003 1.86685 1.91510 1.91207 1.91606 1.93675 1.91493 1.86840 1.99524 1.88775 1.92083 1.91225 1.88856 1.85413 1.93991 1.91793 1.95208 1.89739 1.87297 1.88154 1.93784 1.93503 1.95222 1.88044 1.87589 1.87938 3.18803 3.12061 3.13195 3.13212 -3.11579 1.10208 -0.98146 1.16904 -3.09343 -0.93653 -2.94295 -0.92224 1.23466 -0.91646 1.10424 -3.02204 -2.76260 -0.59130 1.49755 1.35155 -2.76034 -0.67149 -0.71369 1.45760 -2.73673 0.97277 -1.14684 3.12130 -3.05593 1.10764 -0.90741 -0.99976 -3.11937 1.14877 2.98823 0.87935 -1.13528 0.97069 -1.13819 3.13037 -1.21173 2.96258 0.94795 -2.79654 1.35139 -0.66717 1.24817 -0.88709 -2.90564 -0.78532 -2.92058 1.34405 -1.01530 -3.11637 1.07778 1.14928 -0.95179 -3.04083 -3.09709 1.08502 -1.00402 -1.00183 -3.13118 1.10454 1.11094 -1.01841 -3.06588 3.13970 1.01036 -1.03711 -0.97533 -3.10565 1.13050 1.09819 -1.03213 -3.07917 -3.11763 1.03524 -1.01180 0.95878 3.07431 -1.14774 3.08365 -1.08400 0.97714 -1.14978 0.96576 3.02690 3.13090 1.04117 -1.05682 -1.03044 -3.12018 1.06503 0.98397 -1.10577 3.07943 0.00009 0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00003 0.00000 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 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00002 0.00007 -0.00013 -0.00006 0.00001 0.00000 -0.00012 -0.00005 0.00006 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00005 0.00000 0.00001 0.00003 0.00005 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00007 -0.00005 -0.00007 -0.00006 0.00005 0.00005 0.00009 -0.00005 -0.00008 0.00000 0.00002 0.00003 0.00007 0.00019 0.00000 0.00007 -0.00025 0.00000 -0.00001 0.00011 -0.00001 0.00004 -0.00007 -0.00006 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00009 -0.00003 0.00001 -0.00009 0.00004 0.00006 -0.00001 -0.00002 -0.00011 0.00007 0.00000 0.00005 0.00001 0.00000 -0.00015 0.00003 0.00017 0.00000 0.00000 -0.00003 -0.00006 -0.00002 0.00012 -0.00009 0.00002 0.00003 0.00006 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 0.00018 0.00007 -0.00013 -0.00014 -0.00010 -0.00013 0.00021 0.00009 0.00022 0.00018 0.00006 0.00019 0.00022 0.00011 0.00024 -0.00026 -0.00043 -0.00039 -0.00017 -0.00034 -0.00030 -0.00033 -0.00051 -0.00047 -0.00014 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0.00009 0.00011 0.00015 0.00012 0.00014 0.00017 0.00009 0.00012 0.00015 -0.00004 -0.00008 -0.00009 -0.00004 -0.00007 -0.00008 0.00000 -0.00004 -0.00005 0.00033 0.00033 0.00037 0.00027 0.00026 0.00030 0.00026 0.00026 0.00030 0.00035 0.00002 0.00007 -0.00021 -0.00006 0.00000 -0.00007 -0.00014 0.00003 0.00010 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00003 0.00002 -0.00003 0.00006 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00024 0.00002 -0.00011 -0.00007 0.00006 0.00005 0.00004 -0.00004 -0.00018 -0.00009 0.00000 0.00006 0.00022 0.00020 0.00007 0.00003 -0.00023 -0.00004 -0.00004 0.00004 0.00002 0.00009 -0.00010 -0.00005 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00005 -0.00004 -0.00004 -0.00005 0.00002 0.00005 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00021 0.00003 0.00025 -0.00003 0.00000 -0.00003 -0.00009 -0.00007 0.00013 -0.00006 0.00008 0.00002 0.00008 -0.00010 -0.00003 0.00005 0.00001 0.00001 0.00007 0.00020 0.00004 0.00011 -0.00022 -0.00011 -0.00022 0.00013 -0.00011 0.00023 0.00014 -0.00010 0.00024 0.00010 -0.00014 0.00020 -0.00050 -0.00060 -0.00058 -0.00043 -0.00052 -0.00050 -0.00054 -0.00063 -0.00061 0.00007 0.00015 0.00010 0.00006 0.00014 0.00010 0.00018 0.00026 0.00022 -0.00001 -0.00001 0.00003 0.00014 0.00014 0.00018 -0.00010 -0.00010 -0.00006 0.00113 0.00129 0.00118 0.00107 0.00123 0.00111 0.00125 0.00141 0.00130 0.00099 0.00117 0.00111 0.00112 0.00129 0.00124 0.00093 0.00111 0.00105 -0.00006 -0.00006 -0.00004 -0.00007 -0.00008 -0.00006 -0.00017 -0.00018 -0.00016 -0.00008 -0.00009 -0.00009 -0.00007 -0.00007 -0.00008 -0.00008 -0.00009 -0.00009 0.00001 0.00001 0.00003 -0.00005 -0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00020 0.00016 0.00024 0.00007 0.00002 0.00011 0.00002 -0.00002 0.00006 2.81789 1.87635 2.95613 2.97009 2.94643 2.10145 2.95167 2.80410 2.95059 2.92424 2.10289 2.91769 2.09718 2.08910 2.91350 2.09378 2.09481 2.91694 2.09189 2.09689 2.09142 2.09394 2.91944 2.09729 2.09351 2.08499 2.09063 2.08195 2.33142 2.08993 2.09152 2.08775 2.03056 1.88258 2.04854 1.89912 1.81859 1.90357 1.88711 1.90152 1.85941 1.86436 1.91958 1.93164 1.96490 1.92038 1.90050 2.02994 1.86099 1.91314 1.87924 1.87398 1.98954 1.88966 1.90380 1.90186 1.91627 1.85799 1.98579 1.85320 1.89820 1.91565 1.93014 1.87637 1.92788 1.91833 1.91371 1.92602 1.91005 1.86685 1.91507 1.91208 1.91605 1.93677 1.91494 1.86841 1.99503 1.88778 1.92108 1.91222 1.88856 1.85410 1.93982 1.91786 1.95220 1.89733 1.87304 1.88155 1.93791 1.93493 1.95219 1.88049 1.87590 1.87939 3.18810 3.12080 3.13199 3.13223 -3.11601 1.10196 -0.98168 1.16917 -3.09355 -0.93631 -2.94281 -0.92234 1.23490 -0.91637 1.10410 -3.02184 -2.76310 -0.59190 1.49698 1.35112 -2.76087 -0.67199 -0.71423 1.45697 -2.73734 0.97284 -1.14669 3.12140 -3.05587 1.10778 -0.90731 -0.99958 -3.11911 1.14899 2.98822 0.87934 -1.13525 0.97083 -1.13805 3.13055 -1.21183 2.96247 0.94789 -2.79541 1.35268 -0.66599 1.24924 -0.88586 -2.90453 -0.78406 -2.91916 1.34535 -1.01431 -3.11520 1.07889 1.15040 -0.95049 -3.03959 -3.09616 1.08613 -1.00297 -1.00189 -3.13124 1.10449 1.11087 -1.01849 -3.06594 3.13953 1.01018 -1.03727 -0.97541 -3.10573 1.13041 1.09812 -1.03220 -3.07924 -3.11771 1.03515 -1.01189 0.95878 3.07432 -1.14771 3.08360 -1.08405 0.97711 -1.14978 0.96575 3.02691 3.13111 1.04133 -1.05657 -1.03037 -3.12015 1.06513 0.98399 -1.10579 3.07949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000011 0.004047 0.000740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.157947e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 3 29 3 4 5 14 6 11 9 10 15 7 16 17 8 18 19 8 20 21 22 23 12 24 25 26 27 28 13 30 31 32 33 1.491 0.9929 1.5643 1.5718 1.5592 1.112 1.562 1.4839 1.5614 1.5474 1.1128 1.544 1.1098 1.1055 1.5418 1.108 1.1085 1.5436 1.107 1.1096 1.1067 1.1081 1.5449 1.1099 1.1078 1.1033 1.1063 1.1017 1.2337 1.1059 1.1068 1.1048 1.0745 -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 3 3 3 3 4 4 5 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 7 7 16 3 3 3 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 4 4 4 12 12 24 4 4 4 26 26 27 9 9 9 30 30 31 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 29 4 5 14 5 14 14 2 6 11 6 11 11 9 10 15 10 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 30 31 32 31 32 32 107.8773 117.3713 108.8174 104.2016 109.063 108.1205 108.947 106.5388 106.8304 109.9889 110.6748 112.5766 110.0167 108.8794 116.3029 106.6249 109.6283 107.6747 107.3729 113.9897 108.2684 109.0745 108.9741 109.7969 106.4556 113.779 106.1793 108.7599 109.7585 110.5856 107.5101 110.4615 109.9152 109.6465 110.3499 109.4367 106.9627 109.7274 109.5537 109.7821 110.9677 109.7175 107.0517 114.3188 108.1603 110.0556 109.5639 108.2063 106.2336 111.1488 109.8895 111.8459 108.7127 107.3131 107.804 111.0299 110.8693 111.8538 107.7412 107.4805 107.6806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 A63 A64 3 11 3 11 13 11 13 33 13 12 31 12 -1 -1 -2 182.6608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.7977 179.4476 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 29 29 29 4 4 4 5 5 5 14 14 14 3 3 3 5 5 5 14 14 14 3 3 3 4 4 4 14 14 14 1 1 1 2 2 2 11 11 11 2 2 2 10 10 10 15 15 15 2 2 2 9 9 9 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 4 4 4 24 24 24 25 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 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 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 2 6 11 1 6 11 1 6 11 1 6 11 9 10 15 9 10 15 9 10 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 30 31 32 30 31 32 30 31 -178.5218 63.1443 -56.2337 66.9813 -177.2407 -53.6594 -168.6184 -52.8405 70.7409 -52.5095 63.2684 -173.1502 -158.285 -33.879 85.8035 77.4381 -158.1559 -38.4734 -40.8915 83.5145 -156.8029 55.7358 -65.7089 178.8373 -175.092 63.4633 -51.9905 -57.2821 -178.7267 65.8195 171.2128 50.3831 -65.0466 55.6165 -65.2132 179.3572 -69.4272 169.7431 54.3135 -160.2299 77.4288 -38.2261 71.515 -50.8262 -166.4812 -44.9954 -167.3367 77.0084 -58.1724 -178.5547 61.7521 65.8489 -54.5335 -174.2267 -177.4505 62.1672 -57.526 -57.4007 -179.4033 63.2853 63.6521 -58.3505 -175.662 179.8918 57.8891 -59.4223 -55.8822 -177.9405 64.773 62.9216 -59.1367 -176.4232 -178.627 59.3148 -57.9718 54.9339 176.1448 -65.7605 176.6802 -62.1088 55.9859 -65.8773 55.3337 173.4284 179.3876 59.6546 -60.551 -59.0398 -178.7729 61.0215 56.3771 -63.356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:12,13,10,9,11,7,8,5,6,4,2,3,1/CRV:2.2,5.2/rA:33OCCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s5;s6s7;s4;s4;s3;s9;s11;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.428413 0.000000 1.429679 1.550661 0.000000 2.992973 1.533921 2.577128 0.000000 3.793892 1.537644 2.559877 2.523933 0.000000 2.400544 2.537755 1.540123 3.923674 2.955863 0.000000 4.239596 2.534978 2.982907 3.887535 1.526805 2.525932 0.000000 3.775363 2.967210 2.558755 4.404583 2.530197 1.528193 1.524926 0.000000 4.347672 2.510891 3.916137 1.537303 2.947672 5.045815 4.341813 5.272718 0.000000 2.572036 2.501805 2.932654 1.527740 3.869178 4.373778 5.036742 5.272767 2.549372 0.000000 2.342871 2.510746 1.475969 3.011427 3.120418 2.469317 3.693773 3.099082 4.459555 3.407353 0.000000 5.385639 3.890625 5.131404 2.557435 4.341782 6.411188 5.799399 6.690504 1.522010 3.071190 5.428994 0.000000 3.391524 3.562059 2.676378 3.775572 3.942218 3.512997 4.551859 3.912244 5.177067 4.155561 1.200409 5.936483 0.000000 2.593438 1.101597 2.143179 2.132811 2.139188 2.759559 2.756952 3.307760 2.685829 2.748272 3.422072 4.125346 4.551057 0.000000 3.478053 2.169080 2.883984 1.097882 2.758324 4.270321 4.188382 4.600212 2.137146 2.136881 2.752423 2.755179 3.191423 3.051224 0.000000 4.201419 2.180703 2.878228 2.770545 1.096787 3.401286 2.159441 2.842663 3.312933 4.168551 2.883462 4.476662 3.399051 3.061474 2.550785 0.000000 4.603712 2.196377 3.517936 2.797066 1.092407 3.925320 2.100069 3.432978 2.605054 4.219989 4.134565 3.967691 4.913979 2.472306 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3.491155 1.106980 2.190077 5.173358 6.094746 4.505193 6.310480 5.218362 3.837113 4.668125 2.499053 2.506657 3.809107 4.350231 0.000000 4.436100 2.879293 3.422012 4.270174 2.183366 2.807212 1.109622 2.180319 4.553106 5.501174 4.453549 5.939906 5.478045 2.654281 4.630395 3.093442 2.513730 2.612551 3.818841 1.781403 0.000000 4.622436 4.044890 3.545710 5.559893 3.505825 2.178089 2.197756 1.106743 6.393206 6.485114 4.111944 7.764513 4.867447 4.184207 5.738435 3.820574 4.350992 2.507665 2.521678 2.558386 2.502716 0.000000 4.254074 3.464771 2.888768 4.727493 2.824740 2.182011 2.182777 1.108060 5.814184 5.629217 2.854637 7.000470 3.355807 4.067859 4.617973 2.630063 3.821494 3.097569 2.517239 2.500986 3.095217 1.780978 0.000000 4.159464 2.911674 4.189602 2.179421 3.830651 5.250441 4.972480 5.813904 1.109857 2.680541 5.076612 2.183279 6.029301 2.579099 3.075541 4.487661 3.515580 5.047575 6.165889 5.747890 4.802127 6.691254 6.336029 0.000000 4.737786 2.620140 4.177284 2.202618 2.747649 5.026631 3.938608 5.104385 1.107826 3.494775 4.936794 2.164110 5.823948 2.573264 2.627845 3.387688 2.038680 4.980712 6.068173 4.462286 3.891705 5.979137 5.546071 1.773838 0.000000 2.570294 2.914621 3.243406 2.200849 4.392905 4.625985 5.493226 5.681197 2.843244 1.103345 3.836665 3.678259 4.666155 2.961191 3.091693 4.749013 4.691277 4.634802 5.174534 6.462486 5.574959 6.615239 6.024153 2.531557 3.772322 0.000000 3.946064 3.586669 4.155093 2.187016 4.711701 5.684330 6.104130 6.453580 2.731946 1.106283 4.236852 2.806184 4.716236 4.008218 2.503626 4.753187 4.826765 5.931853 6.265672 6.894621 6.397416 7.502736 6.560486 2.920687 3.798090 1.795670 0.000000 2.611077 2.951299 2.846804 2.208376 4.193205 4.394259 5.371544 5.320329 3.515757 1.101716 2.694758 4.144205 3.176822 3.571512 2.499961 4.129496 4.711229 4.816589 4.770266 6.242995 5.792482 6.344949 5.334790 3.736000 4.369339 1.776130 1.784089 0.000000 0.992914 3.316203 2.029235 4.015969 4.543609 2.627825 4.850606 4.106614 5.250740 3.614235 2.583963 6.478726 3.464407 3.463518 4.612351 4.798819 5.439316 2.836920 2.468006 5.888574 5.048112 4.758948 4.403360 5.137604 5.708560 3.339396 4.644873 3.114134 0.000000 6.394543 4.721161 6.143184 3.564866 5.054312 7.272549 6.383442 7.487414 2.199085 4.162097 6.648799 1.105940 7.322375 4.741493 3.760996 5.396408 4.334364 7.252962 8.231386 6.829449 6.380672 8.420580 7.803664 2.529885 2.490861 4.473068 3.763305 5.171350 7.347636 0.000000 5.989912 4.160799 5.465560 2.876572 4.278838 6.679887 5.760600 6.752644 2.197692 3.641815 5.613241 1.106790 6.070741 4.596880 2.544650 4.270583 3.691293 6.929809 7.575562 6.116301 6.066045 7.771612 6.831643 3.108945 2.534444 4.359910 3.250146 4.410107 6.867434 1.787194 0.000000 5.588708 4.390535 5.522943 2.897699 5.080184 6.896564 6.548668 7.348886 2.208577 2.909698 5.789631 1.104780 6.322588 4.632529 3.046038 5.227955 4.698985 7.019688 7.703882 7.143888 6.718663 8.376174 7.535551 2.554311 3.100520 3.376330 2.191478 3.830009 6.448171 1.782601 1.785568 0.000000 4.512490 4.650472 3.791396 4.781300 4.876522 4.550375 5.512122 4.817061 6.299925 4.763017 2.308108 6.919374 1.074521 5.654870 4.280752 4.109398 5.754085 5.580236 4.408597 5.982341 6.432957 5.675618 4.066651 6.919203 6.675242 5.501283 5.316726 3.863285 4.375658 8.001221 6.614013 6.914638 0.000000 1.0690322 0.5781047 0.4731500 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= 168 168 168 168 169 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 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 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= 7021 NPrTT= 34786 LenC2= 6718 LenP2D= 22860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.43D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -543.291127281427 -543.397282441317 -0.106155159890 -543.646837807618 -0.249555366301 -543.648029210658 -0.001191403040 -543.656958964429 -0.008929753772 -543.658530563126 -0.001571598697 -543.658610870600 -0.000080307474 -543.658614210976 -0.000003340376 -543.658895043803 -0.000280832827 -543.658895605830 -0.000000562027 -543.658895589903 0.000000015927 -543.658895651119 -0.000000061216 -543.658895652485 -0.000000001365 -543.658895652622 -0.000000000137 -543.658895652670 -0.000000000048 -543.658895652675 -0.000000000005 -543.658895653 16 5.416069283259e+02 -2.990648130959e+03 1.042335568373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.58884370e-01 -2.43375756e-01 1.79483193e-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 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 0.012765229 0.008745825 -0.028018359 0.004774235 -0.004567332 0.005410772 -0.012134405 -0.012610477 0.014771247 0.001117798 0.001296765 -0.007403157 -0.011897694 -0.003177794 -0.002870217 -0.006986598 -0.007542553 0.000739825 -0.004307152 -0.001468108 0.002494126 -0.005399877 -0.001071221 0.001029210 0.005627108 0.003166118 0.004671747 0.023965639 0.010150179 0.004412315 0.007532776 -0.034794984 -0.044716645 0.008229213 -0.000219654 -0.003474755 -0.008094469 0.029794170 0.052177564 -0.001933716 0.000203299 -0.007665631 -0.002713128 0.001203298 0.008255431 0.000235820 0.003803149 0.006825604 0.009559007 -0.000136313 -0.000677449 0.005945661 -0.001718956 -0.005961309 -0.003733559 0.007054618 0.002060396 -0.002111174 -0.006132330 0.003827236 0.001372551 -0.003284581 -0.007276137 -0.007063516 -0.001872376 -0.002279663 -0.001276561 0.003051982 0.006889656 -0.001283073 -0.002846487 -0.008146369 -0.006990676 -0.006546082 0.002594973 -0.005212998 0.001036511 -0.003824362 0.011491940 -0.001452597 0.002320659 -0.006629419 -0.000340817 -0.003838519 -0.013343989 0.011336045 -0.003030748 0.005679943 -0.004861034 0.001504551 -0.000065685 0.004051456 0.006194992 0.003586843 0.006089807 -0.002530391 -0.000706074 0.003660474 0.005533409 0.052177564 0.010733655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -543.676859792712 -543.676868113993 -0.000008321280 -543.676868073459 0.000000040534 -543.676868126114 -0.000000052656 -543.676868139338 -0.000000013224 -543.676868139960 -0.000000000622 -543.676868139974 -0.000000000015 -543.676868139974 0.000000000000 -543.676868140 8 5.406626784252e+02 -2.958920049994e+03 1.027019475406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 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 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 -18.758377 -9.978197 -9.913396 -9.907426 -9.900730 -9.897855 -9.891599 -9.889227 -9.889064 -9.886999 -9.880905 -9.873742 -9.856648 -0.927658 -0.760211 -0.715223 -0.694113 -0.666205 -0.655052 -0.627098 -0.574260 -0.553538 -0.539309 -0.518502 -0.489598 -0.470392 -0.453819 -0.426316 -0.406673 -0.394204 -0.389929 -0.371900 -0.359879 -0.354977 -0.345738 -0.334876 -0.326755 -0.314540 -0.304700 -0.299892 -0.292795 -0.285284 -0.280149 -0.278107 -0.260938 -0.259658 -0.256907 -0.246230 -0.235881 -0.215261 -0.014182 0.004568 0.057548 0.085138 0.090250 0.099480 0.106269 0.108808 0.113876 0.115431 0.123983 0.140408 0.141457 0.145348 0.151585 0.155712 0.157960 0.162527 0.170505 0.176215 0.181478 0.189647 0.192863 0.194668 0.201931 0.204753 0.209969 0.217513 0.221082 0.232875 0.238484 0.246368 0.254601 0.263014 0.283597 0.293054 0.294294 0.300219 0.306862 0.315791 0.325171 0.328036 0.332037 0.346161 0.352941 0.368989 0.379243 0.390244 0.406676 0.410902 0.412985 0.436199 0.438612 0.463285 0.470422 0.480692 0.488544 0.496639 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13239 0.85934 0.94641 0.94218 1.17696 1.12572 1.12139 0.39856 0.34100 0.40348 1.17437 0.81397 0.72207 0.61391 0.84910 0.85118 0.90085 -0.00877 0.05019 0.12117 1.17449 0.81380 0.74071 0.55854 0.91769 0.83125 0.75861 0.06426 0.06319 -0.01794 1.17437 0.81407 0.72295 0.59121 0.84024 0.85876 0.89994 0.02909 -0.01966 0.10007 1.17429 0.81417 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0.26984 0.49942 0.21427 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 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 -0.447418 -0.088054 0.095385 -0.011032 -0.460098 -0.479590 -0.399352 -0.395940 -0.394142 -0.740095 0.224967 -0.713535 -0.545862 0.210575 0.185439 0.213789 0.202664 0.223543 0.195184 0.202135 0.190561 0.200124 0.216573 0.202273 0.197807 0.225609 0.193523 0.233180 0.335552 0.212935 0.209202 0.217784 0.286311 0.00000 -6.05243131e-01 -1.86613701e-01 2.53682591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5384 -0.4743 0.6448 1.7342 -79.2942 -78.3262 -80.5638 -3.1299 1.3497 2.2309 0.1005 1.0686 -1.1691 -3.1299 1.3497 2.2309 -25.2545 20.3483 19.8730 -17.3600 6.2418 -4.3690 -14.5627 13.3791 7.4441 0.9180 -2234.2007 -997.1247 -455.1441 -0.1989 11.2464 -33.2183 28.3202 -6.6660 45.2731 -523.5354 -438.0993 -203.3341 2.6630 -0.8712 -27.3947 0 -543.6768681 5.568E-9 2.284E-5 0.0747184,0.7944586,-0.869177,-2.3270059,1.0034619,1.6586453 C01 [X(C12H20O1)] -0.6052431 -0.1866137 0.2536826 @ 0.000022141 0.000051416 -0.000077629 0.000047969 0.000001621 0.000011294 -0.000082331 -0.000059830 0.000125575 -0.000052231 -0.000022703 -0.000001512 0.000020643 0.000026142 -0.000006581 0.000023060 -0.000001137 -0.000016713 -0.000006631 -0.000015033 -0.000005444 0.000012200 -0.000012659 0.000008716 -0.000014638 0.000005980 -0.000010376 -0.000012481 0.000026044 -0.000022814 0.000016702 -0.000005703 -0.000019835 0.000019427 0.000017291 0.000007869 0.000004380 -0.000004777 -0.000005336 -0.000004837 0.000002003 0.000000759 0.000002987 0.000007092 -0.000010783 -0.000000501 -0.000009282 -0.000005464 0.000011970 -0.000005558 0.000005132 -0.000004914 -0.000006340 0.000000645 -0.000006654 -0.000008005 0.000000935 0.000012512 -0.000007174 0.000002383 0.000011068 -0.000006819 0.000001183 0.000009098 -0.000011357 0.000002228 0.000001052 -0.000008619 0.000004631 0.000002712 0.000012493 0.000007568 0.000008679 -0.000007487 -0.000009937 -0.000005527 0.000000264 0.000013577 0.000013339 0.000006808 0.000000514 -0.000002281 0.000008990 0.000006998 -0.000027244 -0.000013302 0.000008914 0.000004319 0.000015413 -0.000005319 -0.000005740 0.000014481 -0.000008350 -0.000002637 0.000018494 -0.000008705 -0.000015612 -0.000008748 0.000005876 160.12779999999998 AuxInfo=1/0/N:12,13,10,9,11,7,8,5,6,4,2,3,1/CRV:2.2,5.2/rA:33OCCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s5;s6s7;s4;s4;s3;s9;s11;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000169864 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:12,13,10,9,11,7,8,5,6,4,2,3,1/CRV:2.2,5.2/rA:33OCCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s5;s6s7;s4;s4;s3;s9;s11;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22355.inp" -scrdir="/scratch/" chk=000169864-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 000169864 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 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 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 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 (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| 0.000468 0.000119 0.074464 0.018834 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.162083e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 847.5609901652 170 392 170 50 50 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 0 160.12779999999998 AuxInfo=1/0/N:12,13,10,9,11,7,8,5,6,4,2,3,1/CRV:2.2,5.2/rA:33OCCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s5;s6s7;s4;s4;s3;s9;s11;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.449044 0.000000 1.490974 1.564278 0.000000 3.127689 1.571817 2.679259 0.000000 3.816446 1.559214 2.539992 2.550030 0.000000 2.451824 2.571407 1.561994 4.026873 2.926742 0.000000 4.295037 2.602402 3.012398 3.957820 1.543960 2.523137 0.000000 3.853165 3.047238 2.599782 4.514286 2.536271 1.541755 1.543574 0.000000 4.283237 2.548869 3.967942 1.561374 3.177464 5.091848 4.513646 5.439337 0.000000 2.865565 2.649626 3.084629 1.547387 3.942834 4.604792 5.223102 5.459770 2.540764 0.000000 2.436746 2.536026 1.483941 3.117614 3.110468 2.495740 3.730884 3.129977 4.630541 3.332893 0.000000 5.557588 3.931652 5.267036 2.609831 4.366101 6.501704 5.802102 6.770415 1.544875 3.192039 5.644181 0.000000 3.510859 3.640891 2.716922 3.935059 3.988591 3.550149 4.623618 3.948735 5.473698 4.005825 1.233734 6.262911 0.000000 2.538495 1.112041 2.130056 2.189637 2.189466 2.754250 2.825702 3.373085 2.609482 3.080182 3.430120 4.142713 4.611877 0.000000 3.843178 2.170219 3.107866 1.112817 2.570147 4.422857 4.084074 4.647068 2.175159 2.158955 3.069667 2.724596 3.595390 3.053799 0.000000 4.189560 2.178904 2.799156 2.788792 1.109786 3.321131 2.174781 2.796556 3.666761 4.078684 2.794628 4.591637 3.370148 3.094797 2.369111 0.000000 4.616525 2.186294 3.501177 2.703828 1.105499 3.941234 2.182227 3.496223 2.771365 4.236992 4.097729 3.814999 4.922224 2.550123 2.696831 1.774494 0.000000 2.556058 2.799898 2.152189 4.286230 3.310541 1.107981 2.785631 2.181649 5.096760 4.843385 3.413850 6.600075 4.550257 2.520257 4.898014 3.985159 4.148577 0.000000 2.719903 3.524288 2.186860 4.849797 3.940421 1.108521 3.495396 2.192639 6.039175 5.183758 2.688113 7.407681 3.516918 3.749324 5.195396 4.155991 4.994503 1.787601 0.000000 5.363460 3.550410 4.015749 4.732957 2.184851 3.491155 1.106980 2.190077 5.173359 6.094746 4.505194 6.310481 5.218362 3.837113 4.668125 2.499054 2.506657 3.809108 4.350231 0.000000 4.436100 2.879292 3.422012 4.270174 2.183367 2.807212 1.109622 2.180319 4.553106 5.501173 4.453549 5.939906 5.478046 2.654281 4.630395 3.093442 2.513730 2.612551 3.818841 1.781403 0.000000 4.622436 4.044889 3.545710 5.559893 3.505825 2.178089 2.197755 1.106743 6.393206 6.485114 4.111944 7.764513 4.867448 4.184206 5.738435 3.820574 4.350991 2.507666 2.521678 2.558385 2.502716 0.000000 4.254074 3.464770 2.888768 4.727493 2.824740 2.182010 2.182777 1.108059 5.814184 5.629217 2.854637 7.000470 3.355807 4.067859 4.617972 2.630062 3.821493 3.097569 2.517238 2.500986 3.095217 1.780978 0.000000 4.159464 2.911674 4.189602 2.179421 3.830652 5.250441 4.972481 5.813905 1.109857 2.680540 5.076612 2.183279 6.029301 2.579100 3.075541 4.487661 3.515580 5.047576 6.165890 5.747891 4.802127 6.691254 6.336029 0.000000 4.737785 2.620140 4.177284 2.202619 2.747649 5.026632 3.938609 5.104386 1.107826 3.494775 4.936794 2.164110 5.823948 2.573263 2.627845 3.387688 2.038680 4.980712 6.068173 4.462286 3.891705 5.979137 5.546070 1.773838 0.000000 2.570293 2.914621 3.243405 2.200849 4.392905 4.625986 5.493226 5.681198 2.843244 1.103345 3.836665 3.678260 4.666155 2.961191 3.091693 4.749013 4.691277 4.634801 5.174534 6.462486 5.574959 6.615239 6.024153 2.531556 3.772322 0.000000 3.946064 3.586668 4.155093 2.187015 4.711701 5.684330 6.104130 6.453580 2.731946 1.106282 4.236852 2.806185 4.716236 4.008218 2.503625 4.753187 4.826765 5.931853 6.265672 6.894621 6.397415 7.502735 6.560485 2.920687 3.798090 1.795670 0.000000 2.611077 2.951299 2.846804 2.208376 4.193205 4.394259 5.371545 5.320330 3.515757 1.101716 2.694758 4.144205 3.176822 3.571512 2.499961 4.129496 4.711228 4.816589 4.770266 6.242995 5.792482 6.344949 5.334790 3.735999 4.369339 1.776130 1.784088 0.000000 0.992915 3.316204 2.029235 4.015970 4.543609 2.627826 4.850607 4.106614 5.250741 3.614236 2.583964 6.478727 3.464407 3.463519 4.612352 4.798819 5.439316 2.836919 2.468006 5.888574 5.048113 4.758949 4.403360 5.137604 5.708561 3.339396 4.644873 3.114135 0.000000 6.394542 4.721160 6.143183 3.564865 5.054312 7.272549 6.383442 7.487414 2.199084 4.162096 6.648799 1.105939 7.322375 4.741492 3.760995 5.396407 4.334363 7.252961 8.231386 6.829449 6.380671 8.420579 7.803663 2.529884 2.490860 4.473067 3.763304 5.171350 7.347636 0.000000 5.989912 4.160800 5.465560 2.876572 4.278838 6.679887 5.760601 6.752645 2.197692 3.641815 5.613241 1.106790 6.070742 4.596880 2.544651 4.270584 3.691292 6.929809 7.575563 6.116302 6.066045 7.771612 6.831643 3.108946 2.534444 4.359911 3.250147 4.410108 6.867435 1.787194 0.000000 5.588708 4.390535 5.522943 2.897699 5.080184 6.896565 6.548669 7.348887 2.208577 2.909698 5.789630 1.104780 6.322588 4.632529 3.046037 5.227955 4.698985 7.019687 7.703882 7.143888 6.718663 8.376174 7.535550 2.554311 3.100520 3.376330 2.191478 3.830008 6.448171 1.782601 1.785568 0.000000 4.512490 4.650472 3.791396 4.781300 4.876522 4.550375 5.512123 4.817062 6.299925 4.763017 2.308108 6.919374 1.074521 5.654870 4.280752 4.109398 5.754085 5.580236 4.408597 5.982342 6.432958 5.675618 4.066651 6.919203 6.675243 5.501283 5.316725 3.863285 4.375658 8.001221 6.614014 6.914637 0.000000 C12H20O 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 0 160.12779999999998 AuxInfo=1/0/N:12,13,10,9,11,7,8,5,6,4,2,3,1/CRV:2.2,5.2/rA:33OCCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s5;s6s7;s4;s4;s3;s9;s11;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0690321 0.5781047 0.4731500 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= 7021 NPrTT= 34786 LenC2= 6718 LenP2D= 22860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.43D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -543.340029733770 -543.433546126356 -0.093516392586 -543.663329812714 -0.229783686358 -543.667390446430 -0.004060633716 -543.674453409092 -0.007062962663 -543.676506355042 -0.002052945950 -543.676642338915 -0.000135983872 -543.676645685870 -0.000003346955 -543.676859784186 -0.000214098316 -543.676860306150 -0.000000521965 -543.676860254975 0.000000051175 -543.676860357819 -0.000000102844 -543.676860375956 -0.000000018137 -543.676860377006 -0.000000001050 -543.676860377076 -0.000000000070 -543.676860377102 -0.000000000026 -543.676860377 16 5.406626662646e+02 -2.958920015007e+03 1.027019498200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 14535 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149967. 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= 14535 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= 6.00D-15 1.00D-09 XBig12= 1.48D+02 4.30D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.00D-15 1.00D-09 XBig12= 1.49D+01 6.24D-01. 99 vectors produced by pass 2 Test12= 6.00D-15 1.00D-09 XBig12= 4.75D-02 3.07D-02. 99 vectors produced by pass 3 Test12= 6.00D-15 1.00D-09 XBig12= 1.50D-05 4.11D-04. 44 vectors produced by pass 4 Test12= 6.00D-15 1.00D-09 XBig12= 9.87D-10 3.39D-06. 3 vectors produced by pass 5 Test12= 6.00D-15 1.00D-09 XBig12= 3.61D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 443 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.504 -1.846 126.324 3.177 -7.805 119.294 188.156 -6.709 200.188 13.216 -24.916 233.671 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1834.400S Thu Sep 7 09:51:41 2017 -18.75838 -9.97820 -9.91340 -9.90743 -9.90072 -9.89785 -9.89160 -9.88923 -9.88906 -9.88699 -9.88091 -9.87375 -9.85665 -0.92766 -0.76021 -0.71522 -0.69411 -0.66620 -0.65506 -0.62710 -0.57426 -0.55353 -0.53931 -0.51850 -0.48960 -0.47039 -0.45382 -0.42631 -0.40667 -0.39421 -0.38993 -0.37190 -0.35988 -0.35498 -0.34574 -0.33488 -0.32675 -0.31454 -0.30470 -0.29989 -0.29279 -0.28528 -0.28015 -0.27811 -0.26094 -0.25966 -0.25691 -0.24623 -0.23588 -0.21526 -0.01419 0.00456 0.05755 0.08515 0.09025 0.09948 0.10627 0.10881 0.11388 0.11543 0.12398 0.14040 0.14145 0.14535 0.15158 0.15571 0.15797 0.16252 0.17050 0.17622 0.18148 0.18965 0.19286 0.19467 0.20193 0.20476 0.20997 0.21751 0.22108 0.23287 0.23849 0.24636 0.25460 0.26303 0.28360 0.29305 0.29429 0.30023 0.30685 0.31579 0.32517 0.32802 0.33204 0.34616 0.35295 0.36899 0.37925 0.39024 0.40670 0.41089 0.41299 0.43619 0.43861 0.46329 0.47042 0.48068 0.48853 0.49662 0.50209 0.53128 0.54334 0.55404 0.56241 0.58322 0.61995 0.63037 0.65322 0.67146 0.71661 0.74464 0.77529 0.82102 0.84592 0.85715 0.88832 0.90059 0.91523 0.92732 0.95602 0.96551 0.98148 0.99791 1.01355 1.02444 1.04576 1.07179 1.08779 1.09173 1.11541 1.11843 1.12451 1.14056 1.16625 1.17692 1.18461 1.19627 1.22469 1.23692 1.25277 1.26861 1.32680 1.35321 1.39725 1.40105 1.49082 1.56167 1.79607 22.39372 22.51842 22.56076 22.61227 22.62505 22.64015 22.67130 22.68465 22.69024 22.70486 22.73223 22.77019 41.56952 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 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 -0.447373 -0.087797 0.094844 -0.010849 -0.459884 -0.479123 -0.399757 -0.395881 -0.394244 -0.740130 0.225043 -0.713512 -0.545891 0.210500 0.185382 0.213724 0.202613 0.223431 0.195149 0.202207 0.190643 0.200094 0.216551 0.202280 0.197819 0.225646 0.193526 0.233199 0.335548 0.212935 0.209200 0.217785 0.286324 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.111825 0.122703 0.094844 0.174533 -0.043547 -0.060542 -0.006907 0.020764 0.005855 -0.087759 0.225043 -0.073592 -0.259567 0.00000 6.05173060e-01 2.08130729e-01 2.36602654e-01 1.36504406e+02 -1.84620545e+00 1.26323914e+02 3.17699809e+00 -7.80531676e+00 1.19293715e+02 -12.8784 -0.0007 0.0002 0.0004 8.6759 16.0627 43.6868 67.9391 87.8390 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 43.4000 67.9214 87.8108 115.4748 126.7676 183.1419 195.7145 227.7317 249.2224 255.2186 269.4851 290.0254 310.5863 319.8587 330.8845 375.6671 399.8039 414.7286 466.8245 484.8444 524.9612 587.7336 589.1366 626.4266 659.3806 678.5209 762.9826 789.9077 828.8998 850.8254 864.1512 898.5404 927.9306 937.3346 964.3640 970.5920 992.4636 1010.0638 1024.7058 1050.3030 1073.8614 1089.9424 1106.0036 1126.2165 1147.8363 1163.7980 1166.7690 1184.7145 1227.0126 1253.0668 1260.2704 1269.7145 1288.9228 1302.5765 1324.0589 1328.1581 1331.3793 1337.2253 1339.8617 1353.4529 1357.1610 1385.1208 1393.8397 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