Gaussian 09 GINC-KIMIK2099 CBGUSER 000136694 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:7,8,16,14,15,12,13,9,10,5,6,4,1,11,3,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:34CC3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s2;s1;s1;s3s5;s3s6;s4;s11;s11;s12;s13;s14s15;s1;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15519.inp" -scrdir="/scratch/" chk=000136694.chk nprocshared=8 mem=21GB #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 000136694 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 12 12 12 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 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 2 7 8 17 5 6 4 9 10 11 18 19 9 20 10 21 22 23 24 25 26 27 28 29 12 13 14 30 15 31 16 32 16 33 34 1.4915 1.5404 1.5404 1.0986 1.395 1.3949 1.5154 1.3828 1.3831 1.4915 1.099 1.099 1.3948 1.0865 1.395 1.0868 1.0953 1.0954 1.0957 1.0957 1.0953 1.0954 1.086 1.086 1.395 1.3949 1.3949 1.0868 1.3948 1.0868 1.3947 1.0861 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 7 7 8 1 1 5 4 4 9 3 3 3 11 11 18 2 2 9 2 2 10 1 1 1 22 22 23 1 1 1 25 25 26 3 3 5 3 3 6 4 4 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 17 8 17 17 5 6 6 9 10 10 11 18 19 18 19 19 9 20 20 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 5 28 28 6 29 29 12 13 13 14 30 30 15 31 31 16 32 32 16 33 33 15 34 34 112.4697 112.4799 108.831 109.8195 106.4373 106.4379 120.0232 119.9825 119.9942 119.1289 119.1308 121.7403 113.9386 109.3955 109.3955 109.9143 109.9164 103.7915 120.0064 121.2345 118.759 119.9973 120.965 119.0377 111.968 110.5034 110.7914 107.7147 107.8337 107.871 110.7931 110.5103 111.9657 107.8725 107.8303 107.7099 119.131 121.4066 119.4624 119.1306 121.4145 119.4549 119.9932 120.0099 119.9969 119.9946 120.7909 119.2145 120.0005 120.7877 119.2118 120.0071 119.9967 119.9962 120.0001 120.0145 119.9854 120.0008 120.0002 119.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 7 7 8 8 17 17 2 2 2 8 8 8 17 17 17 2 2 2 7 7 7 17 17 17 1 1 6 6 1 1 5 5 9 9 9 10 10 10 4 4 10 10 4 4 9 9 3 3 18 18 19 19 2 2 20 20 2 2 21 21 4 4 13 13 4 4 12 12 11 11 30 30 11 11 31 31 12 12 32 32 13 13 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 4 4 4 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 6 5 6 5 6 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 20 9 20 10 21 10 21 11 18 19 11 18 19 5 28 5 28 6 29 6 29 12 13 12 13 12 13 3 28 3 28 3 29 3 29 14 30 14 30 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 34 62.305 -117.6998 -62.3221 117.6731 179.988 -0.0168 -65.2929 174.632 55.131 60.7852 -59.2899 -178.7908 175.6159 55.5409 -63.9601 -55.1347 -174.6432 65.2846 178.7929 59.2844 -60.7877 63.9626 -55.5459 -175.6181 -179.9956 -0.0055 0.0092 179.9993 -179.9971 -0.0039 -0.0019 179.9912 89.9922 -33.4703 -146.5425 -89.9572 146.5803 33.5082 -179.9509 0.085 -0.003 -179.967 179.9582 -0.0782 0.0102 179.9738 89.9993 -90.0169 -146.8201 33.1638 -33.1831 146.8008 -0.0069 179.9579 -179.9972 -0.0324 -0.0077 -179.972 179.999 0.0347 179.9916 0.0353 0.0077 -179.9486 -179.9882 -0.0351 -0.0043 179.9487 -0.0079 -179.9954 179.9491 -0.0384 0.0011 179.9941 -179.9527 0.0403 0.0047 -179.993 179.9922 -0.0054 -0.0013 179.9964 -179.9943 0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 7901 LenP2D= 26022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.34D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00191 0.00238 0.00268 0.00541 0.01583 0.01645 0.01752 0.01944 0.02129 0.02147 0.02155 0.02156 0.02157 0.02157 0.02162 0.02169 0.02177 0.02204 0.02228 0.02250 0.02284 0.02425 0.03854 0.04804 0.04941 0.05339 0.05404 0.05478 0.05485 0.05790 0.06108 0.09851 0.13808 0.14063 0.15107 0.15483 0.15819 0.15996 0.15998 0.15999 0.16002 0.16003 0.16009 0.16026 0.16027 0.16037 0.16075 0.16201 0.16316 0.17809 0.21199 0.21510 0.21937 0.22017 0.22085 0.22926 0.23184 0.23532 0.24904 0.25682 0.28402 0.28597 0.30361 0.32615 0.33386 0.33826 0.33891 0.33987 0.34157 0.34166 0.34206 0.34211 0.34273 0.34851 0.35189 0.35198 0.35219 0.35259 0.35269 0.35276 0.35290 0.35361 0.35923 0.42226 0.42365 0.42623 0.43342 0.44934 0.46025 0.46448 0.46553 0.46825 0.47057 0.47590 0.49622 RFO step: Lambda=-1.02343335D-08. 1 2 3 0.00163347 0.00000103 0.00000000 0.00000061 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.89405 2.93431 2.93281 2.09584 2.68528 2.67563 2.88724 2.68301 2.67450 2.88923 2.09500 2.09522 2.66324 2.07320 2.67305 2.07387 2.09013 2.09029 2.08796 2.08784 2.09017 2.09004 2.07269 2.07420 2.68255 2.67847 2.66818 2.07238 2.67273 2.07404 2.67441 2.07150 2.67062 2.07136 2.07089 1.94567 1.95119 1.87574 1.93268 1.87708 1.87767 2.11783 2.11112 2.05423 2.11356 2.11056 2.05868 2.01447 1.90703 1.89157 1.89224 1.90320 1.84825 2.11548 2.08830 2.07940 2.11469 2.08150 2.08700 1.93676 1.93098 1.94090 1.88140 1.88075 1.89096 1.94044 1.93005 1.93812 1.89134 1.88126 1.88055 2.11133 2.08086 2.09096 2.11194 2.08408 2.08716 2.11076 2.10457 2.06739 2.10822 2.08122 2.09372 2.11119 2.08340 2.08860 2.09905 2.09087 2.09327 2.09585 2.09215 2.09518 2.08465 2.09922 2.09931 1.10127 -2.03742 -1.07249 2.07200 -3.12912 0.01537 -1.09852 3.09710 0.99478 1.08560 -1.00197 -3.10428 3.13268 1.04511 -1.05720 -0.99356 -3.09542 1.10099 3.10863 1.00677 -1.08001 1.06191 -1.03995 -3.12673 -3.13624 0.00597 0.00254 -3.13843 3.13538 -0.00708 -0.00342 3.13731 0.88043 -1.25685 3.02003 -2.29149 1.85442 -0.15188 3.10576 -0.04413 -0.00638 3.12691 -3.10670 0.03429 0.00551 -3.13669 0.83669 -2.33802 2.98184 -0.19287 -1.29671 1.81176 0.00241 -3.13083 -3.13980 0.01014 -0.00063 3.14157 -3.14136 0.00084 3.10271 -0.04706 -0.00646 3.12696 -3.10364 0.03781 0.00564 -3.13609 0.00268 -3.13977 -3.13068 0.01006 -0.00104 -3.14028 3.14070 0.00146 0.00204 3.14029 -3.13869 -0.00044 -0.00286 -3.14111 3.13637 -0.00188 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 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 0.00001 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 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00002 0.00003 0.00006 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00018 -0.00018 -0.00018 -0.00018 -0.00018 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00027 0.00027 0.00027 0.00025 0.00025 0.00025 0.00025 0.00025 0.00025 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00107 0.00107 0.00102 0.00117 0.00118 0.00112 0.00011 0.00011 0.00001 0.00001 -0.00009 -0.00012 0.00000 -0.00002 0.00111 0.00118 0.00106 0.00113 0.00114 0.00121 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00013 0.00016 0.00005 0.00009 -0.00012 -0.00013 -0.00004 -0.00006 -0.00003 0.00001 -0.00007 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00000 0.00002 -0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00004 -0.00003 -0.00003 0.00006 -0.00006 0.00006 -0.00001 0.00000 -0.00004 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00004 0.00003 0.00004 0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00013 0.00011 0.00002 -0.00001 0.00005 0.00001 -0.00009 0.00005 -0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 0.00007 -0.00002 -0.00003 -0.00005 0.00000 -0.00005 0.00004 -0.00002 0.00005 -0.00003 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00003 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0.00000 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00013 0.00011 0.00002 -0.00010 0.00002 0.00004 -0.00003 0.00004 0.00004 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00002 -0.00004 0.00000 -0.00004 0.00004 -0.00002 0.00005 -0.00003 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00005 -0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00003 0.00047 0.00056 0.00045 0.00054 0.00045 0.00054 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00006 -0.00005 -0.00004 -0.00006 -0.00005 -0.00004 -0.00002 -0.00002 -0.00001 0.00008 0.00005 -0.00001 -0.00004 -0.00005 -0.00006 0.00003 0.00002 0.00167 0.00177 0.00169 0.00185 0.00195 0.00187 0.00022 0.00019 0.00005 0.00001 -0.00019 -0.00027 -0.00002 -0.00010 0.00049 0.00059 0.00043 0.00052 0.00048 0.00057 -0.00003 0.00000 0.00000 0.00003 -0.00001 0.00007 -0.00001 0.00007 0.00011 0.00012 0.00002 0.00003 -0.00017 -0.00016 -0.00008 -0.00007 0.00005 0.00000 0.00003 -0.00002 0.00007 0.00002 0.00007 0.00002 -0.00005 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00004 2.89403 2.93430 2.93279 2.09585 2.68532 2.67560 2.88723 2.68307 2.67444 2.88929 2.09498 2.09521 2.66320 2.07320 2.67310 2.07387 2.09013 2.09029 2.08796 2.08784 2.09017 2.09005 2.07270 2.07419 2.68256 2.67847 2.66817 2.07237 2.67276 2.07403 2.67444 2.07150 2.67059 2.07136 2.07089 1.94565 1.95122 1.87577 1.93270 1.87706 1.87764 2.11783 2.11110 2.05425 2.11343 2.11068 2.05870 2.01437 1.90706 1.89161 1.89221 1.90324 1.84828 2.11546 2.08829 2.07943 2.11469 2.08150 2.08699 1.93677 1.93097 1.94088 1.88140 1.88076 1.89097 1.94045 1.93005 1.93817 1.89133 1.88124 1.88051 2.11133 2.08082 2.09101 2.11192 2.08414 2.08713 2.11080 2.10452 2.06741 2.10820 2.08123 2.09373 2.11119 2.08342 2.08857 2.09907 2.09090 2.09322 2.09583 2.09214 2.09521 2.08466 2.09918 2.09934 1.10175 -2.03686 -1.07205 2.07253 -3.12867 0.01591 -1.09852 3.09709 0.99478 1.08563 -1.00195 -3.10426 3.13267 1.04509 -1.05721 -0.99362 -3.09547 1.10095 3.10857 1.00671 -1.08005 1.06188 -1.03997 -3.12673 -3.13617 0.00601 0.00253 -3.13847 3.13532 -0.00714 -0.00339 3.13733 0.88210 -1.25508 3.02172 -2.28964 1.85637 -0.15002 3.10599 -0.04394 -0.00634 3.12692 -3.10689 0.03402 0.00548 -3.13679 0.83718 -2.33743 2.98227 -0.19235 -1.29623 1.81234 0.00238 -3.13083 -3.13980 0.01018 -0.00065 -3.14155 -3.14137 0.00091 3.10282 -0.04693 -0.00644 3.12700 -3.10381 0.03765 0.00557 -3.13616 0.00273 -3.13977 -3.13065 0.01004 -0.00097 -3.14025 3.14076 0.00148 0.00199 3.14024 -3.13870 -0.00045 -0.00286 -3.14111 3.13642 -0.00183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.005795 0.001634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.303383e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 2 7 8 17 5 6 4 9 10 11 18 19 9 20 10 21 22 23 24 25 26 27 28 29 12 13 14 30 15 31 16 32 16 33 34 1.5315 1.5528 1.552 1.1091 1.421 1.4159 1.5279 1.4198 1.4153 1.5289 1.1086 1.1087 1.4093 1.0971 1.4145 1.0974 1.106 1.1061 1.1049 1.1048 1.1061 1.106 1.0968 1.0976 1.4195 1.4174 1.4119 1.0967 1.4144 1.0975 1.4152 1.0962 1.4132 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 8 1 1 5 4 4 9 3 3 3 11 11 18 2 2 9 2 2 10 1 1 1 22 22 23 1 1 1 25 25 26 3 3 5 3 3 6 4 4 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 17 8 17 17 5 6 6 9 10 10 11 18 19 18 19 19 9 20 20 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 5 28 28 6 29 29 12 13 13 14 30 30 15 31 31 16 32 32 16 33 33 15 34 34 111.4789 111.7952 107.4722 110.7344 107.5488 107.5827 121.3427 120.9584 117.6987 121.0981 120.9263 117.9536 115.4207 109.265 108.3792 108.4173 109.0452 105.8966 121.2082 119.651 119.1408 121.1626 119.261 119.5764 110.9683 110.6368 111.2054 107.7963 107.7589 108.3438 111.1789 110.5834 111.0458 108.3656 107.7885 107.7477 120.9704 119.2244 119.8035 121.0053 119.4091 119.5856 120.9379 120.5829 118.4529 120.7918 119.245 119.9615 120.9622 119.3701 119.6677 120.2669 119.7978 119.9353 120.0833 119.8714 120.0452 119.4418 120.2763 120.2816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 7 7 8 8 17 17 2 2 2 8 8 8 17 17 17 2 2 2 7 7 7 17 17 17 1 1 6 6 1 1 5 5 9 9 9 10 10 10 4 4 10 10 4 4 9 9 3 3 18 18 19 19 2 2 20 20 2 2 21 21 4 4 13 13 4 4 12 12 11 11 30 30 11 11 31 31 12 12 32 32 13 13 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 4 4 4 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 6 5 6 5 6 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 20 9 20 10 21 10 21 11 18 19 11 18 19 5 28 5 28 6 29 6 29 12 13 12 13 12 13 3 28 3 28 3 29 3 29 14 30 14 30 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 63.0984 -116.7356 -61.4494 118.7166 -179.2853 0.8807 -62.9404 177.4505 56.9969 62.2003 -57.4087 -177.8623 179.4895 59.8805 -60.5731 -56.9269 -177.3545 63.0819 178.1112 57.6835 -61.88 60.8428 -59.5848 -179.1483 -179.6936 0.342 0.1456 -179.8188 179.6438 -0.4057 -0.1961 179.7544 50.4447 -72.0124 173.0348 -131.2924 106.2505 -8.7023 177.9472 -2.5283 -0.3658 179.1586 -178.0005 1.9648 0.3155 -179.7191 47.9388 -133.9587 170.8467 -11.0508 -74.296 103.8065 0.1382 -179.3835 -179.8972 0.5811 -0.0362 -180.0015 -179.9865 0.0482 177.7721 -2.6961 -0.3699 179.1619 -177.8255 2.1663 0.3234 -179.6848 0.1535 -179.8954 -179.3749 0.5761 -0.0597 -179.9245 179.9486 0.0838 0.1172 179.9256 -179.8339 -0.0254 -0.1636 -179.9721 179.701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:7,8,16,14,15,12,13,9,10,5,6,4,1,11,3,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:34CC3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s2;s1;s1;s3s5;s3s6;s4;s11;s11;s12;s13;s14s15;s1;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.491462 0.000000 4.257118 2.765657 0.000000 5.772523 4.281062 1.515405 0.000000 2.500541 1.395040 2.394918 3.781490 0.000000 2.499900 1.394889 2.395261 3.781834 2.416079 0.000000 1.540429 2.520627 5.050687 6.518888 3.099276 3.577476 0.000000 1.540383 2.520738 5.050891 6.518701 3.099592 3.577379 2.520867 0.000000 3.782224 2.416185 1.382805 2.499737 1.394840 2.789919 4.393262 4.393612 0.000000 3.781848 2.416077 1.383055 2.499974 2.789728 1.394994 4.742830 4.742793 2.416031 0.000000 6.521140 5.072308 2.520934 1.491471 4.567054 4.567206 7.473188 6.997967 3.334907 3.334811 0.000000 7.057863 5.672272 3.352461 2.500161 5.461643 4.898173 8.165447 7.522186 4.393749 3.669522 1.395028 0.000000 7.058421 5.672685 3.352737 2.500255 4.898583 5.462021 7.967952 7.307269 3.670230 4.393826 1.394893 2.416104 0.000000 8.024631 6.713399 4.583376 3.781959 6.475839 6.008140 9.226952 8.283491 5.462163 4.898338 2.416101 1.394922 2.789755 0.000000 8.025122 6.713739 4.583545 3.781968 6.008608 6.476008 9.052647 8.088860 4.899081 5.461987 2.415988 2.789772 1.394843 2.415907 0.000000 8.466954 7.177709 5.088432 4.281267 6.713711 6.713449 9.631966 8.546343 5.673064 5.672476 2.789796 2.415926 2.416066 1.394650 1.394988 0.000000 1.098575 2.118740 4.727336 6.214546 3.394720 2.548706 2.130141 2.130109 4.534865 3.941744 6.946370 7.295730 7.632871 8.258905 8.558164 8.843999 0.000000 6.224760 4.760525 2.147201 1.099025 4.004396 4.496405 6.765191 6.974673 2.639120 3.338561 2.132835 3.344730 2.647351 4.503759 4.013090 4.768940 6.789970 0.000000 6.224648 4.760514 2.147219 1.099050 4.496000 4.004820 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AuxInfo=1/0/N:7,8,16,14,15,12,13,9,10,5,6,4,1,11,3,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:34CC3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s2;s1;s1;s3s5;s3s6;s4;s11;s11;s12;s13;s14s15;s1;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531466 0.000000 4.407676 2.876230 0.000000 5.934964 4.403649 1.527859 0.000000 2.574594 1.420992 2.461980 3.865360 0.000000 2.565348 1.415882 2.462999 3.865717 2.427826 0.000000 1.552768 2.549105 5.178864 6.650086 3.167758 3.624955 0.000000 1.551976 2.553229 5.193136 6.683621 3.159469 3.643536 2.554618 0.000000 3.873845 2.465917 1.419788 2.567293 1.409325 2.809781 4.472480 4.472742 0.000000 3.871318 2.465429 1.415287 2.561253 2.808767 1.414516 4.810611 4.830902 2.429544 0.000000 6.757531 5.262800 2.584071 1.528916 4.478220 4.939851 7.546183 7.216875 3.123849 3.751064 0.000000 6.727754 5.333471 3.103261 2.565989 4.630556 5.062031 7.725808 6.916050 3.496009 4.046644 1.419545 0.000000 7.909041 6.428214 3.764980 2.559630 5.480762 6.207923 8.540276 8.367005 4.091440 5.019448 1.417386 2.437480 0.000000 7.842249 6.527654 4.465911 3.865880 5.717575 6.381586 8.838943 7.832297 4.645408 5.439000 2.461865 1.411941 2.817847 0.000000 8.880209 7.452681 4.952273 3.864873 6.428741 7.327984 9.562177 9.142820 5.111651 6.201035 2.464158 2.821580 1.414350 2.442609 0.000000 8.855570 7.501086 5.241369 4.380352 6.536541 7.407513 9.702322 8.907142 5.349029 6.380983 2.851959 2.451695 2.449784 1.415238 1.413232 0.000000 1.109072 2.143679 4.855410 6.354081 3.455193 2.597574 2.163246 2.163005 4.609584 4.010619 7.289400 7.237041 8.517284 8.408785 9.537022 9.493708 0.000000 6.365712 4.865641 2.163588 1.108625 4.240816 4.414118 6.847513 7.244902 2.947610 3.185906 2.153522 3.453171 2.614878 4.613343 4.026370 4.847256 6.824426 0.000000 6.373075 4.869704 2.152190 1.108744 4.613137 4.027609 7.191068 7.181743 3.455545 2.615472 2.161763 2.959260 3.165365 4.248021 4.397631 4.837898 6.617148 1.769666 0.000000 2.783024 2.182956 3.447383 4.733180 1.097089 3.427142 3.050669 3.024870 2.166938 3.905740 5.151524 5.251348 6.002318 6.166113 6.819798 6.897707 3.838034 5.021886 5.578286 0.000000 2.763138 2.174425 3.450888 4.736803 3.425710 1.097447 3.851005 3.873368 3.907185 2.176621 5.860320 5.922786 7.159974 7.239692 8.286794 8.326442 2.328740 5.285370 4.701671 4.339851 0.000000 2.205359 2.838170 5.168468 6.575079 2.928408 4.105703 1.106050 2.831125 4.210261 5.103071 7.333821 7.549894 8.203093 8.572610 9.155808 9.328916 3.095332 6.701713 7.263324 2.473073 4.571016 0.000000 2.201207 3.509542 6.244615 7.731198 4.195752 4.522365 1.106134 2.787490 5.539590 5.794745 8.610064 8.721312 9.620638 9.802315 10.613626 10.701630 2.505196 7.948944 8.242121 3.974062 4.565657 1.787380 0.000000 2.207498 2.794448 5.092350 6.487112 3.467864 3.558245 1.104903 3.523550 4.573869 4.645532 7.553182 7.906963 8.509248 9.109559 9.639956 9.916177 2.517646 6.555843 6.962632 3.561620 3.714564 1.785960 1.792658 0.000000 2.206412 2.798868 5.114132 6.542731 3.451501 3.589284 3.523504 1.104837 4.570681 4.679400 6.975612 6.490999 8.204744 7.357905 8.910669 8.536781 2.518798 7.248373 6.943293 3.520153 3.754138 3.851237 3.801461 4.382068 0.000000 2.199782 3.511882 6.255986 7.759693 4.190267 4.535468 2.788600 1.106073 5.540326 5.810137 8.321942 8.010141 9.467043 8.902250 10.236802 9.984413 2.502219 8.294681 8.232883 3.956273 4.581791 3.166141 2.563884 3.800894 1.792801 0.000000 2.205608 2.845652 5.188410 6.615607 2.923375 4.126711 2.829457 1.106004 4.215386 5.127669 6.985942 6.688847 8.020456 7.490778 8.704008 8.468976 3.095678 7.128074 7.259004 2.443215 4.593823 2.656862 3.160129 3.851385 1.786206 1.786740 0.000000 4.747536 3.454915 2.177021 2.767243 2.173891 3.906540 5.190576 5.180091 1.096823 3.424897 2.889329 3.355603 3.543117 4.284526 4.435176 4.757051 5.581726 2.970987 3.821920 2.488737 5.003945 4.724711 6.239214 5.332400 5.310905 6.231641 4.717381 0.000000 4.741459 3.453003 2.175641 2.762589 3.906340 2.176862 5.700232 5.725074 3.427651 1.097618 4.012433 4.330146 5.263268 5.722085 6.461299 6.658690 4.681308 3.383663 2.353569 5.003342 2.498118 6.092085 6.635330 5.435836 5.478766 6.654709 6.120931 4.336409 0.000000 6.035389 4.707113 2.850413 2.764669 4.236057 4.357391 7.179753 6.175310 3.326939 3.476982 2.176888 1.096655 3.431218 2.177806 3.918192 3.444407 6.450952 3.816027 2.995616 4.942139 5.129063 7.124514 8.125621 7.410445 5.644870 7.249642 6.072139 3.497650 3.759141 0.000000 8.203967 6.719891 4.031675 2.757458 5.773083 6.483237 8.674944 8.815709 4.378620 5.275068 2.177033 3.433272 1.097533 3.915371 2.177531 3.441621 8.809822 2.351493 3.350049 6.290232 7.427969 8.318973 9.773781 8.522468 8.762938 9.899827 8.476603 3.820971 5.485112 4.339201 0.000000 8.080179 6.879329 5.141246 4.740215 6.160441 6.766771 9.183555 7.885119 5.263655 5.959736 3.451434 2.175658 3.914023 1.096188 3.437224 2.180105 8.612847 5.582468 5.042346 6.559363 7.553960 8.949966 10.081556 9.554482 7.294909 8.910782 7.558107 4.986955 6.239524 2.504388 5.011550 0.000000 9.804424 8.384331 5.878707 4.737076 7.299699 8.297049 10.390465 10.085340 5.981016 7.160604 3.453184 3.917674 2.178559 3.438215 1.096117 2.179422 10.495683 4.703372 5.264381 7.621741 9.271106 9.921880 11.447637 10.436731 9.905835 11.171369 9.593851 5.213605 7.411660 5.014274 2.503523 4.346324 0.000000 9.763598 8.459642 6.307682 5.476163 7.467344 8.420240 10.618233 9.701936 6.338874 7.434971 3.947825 3.445312 3.444431 2.183499 2.181748 1.095866 10.424233 5.922027 5.910059 7.745085 9.332378 10.204177 11.591621 10.886467 9.300487 10.756372 9.211390 5.695882 7.714380 4.350173 4.348021 2.514765 2.514632 0.000000 1.3175409 0.2180131 0.2079109 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= 191 192 192 192 192 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 7834 LenP2D= 25748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.55D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -619.309827263170 -619.430572577756 -0.120745314586 -619.628042039775 -0.197469462019 -619.626607840823 0.001434198953 -619.631185653200 -0.004577812377 -619.631479096444 -0.000293443244 -619.631492873873 -0.000013777428 -619.631496087964 -0.000003214091 -619.631669539221 -0.000173451258 -619.631669965543 -0.000000426322 -619.631669881679 0.000000083864 -619.631670044908 -0.000000163229 -619.631670051855 -0.000000006947 -619.631670052038 -0.000000000183 -619.631670052102 -0.000000000065 -619.631670052102 0.000000000000 -619.631670052 16 6.172454330106e+02 -3.421766640053e+03 1.192891773639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 2818572288 MDV= 2632065208 LenX= 2632065208 LenY= 2632026351 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77284999e-01 5.62174164e-04 2.56230169e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6 6 6 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 0.019207772 -0.007366008 0.003485141 0.010777368 -0.003059926 0.004216285 -0.035165613 0.013994859 -0.010182751 0.005487471 0.015916749 -0.010863444 -0.003524548 -0.005682130 -0.010043597 -0.002821569 0.005885508 0.007527963 0.000595831 0.003233663 0.000194999 -0.001598868 -0.000718342 0.002838943 0.012064268 -0.012427691 -0.008613541 0.008217380 0.004850037 0.013910727 0.005559932 0.006808334 -0.004307326 -0.002580186 0.003404108 0.009003837 -0.001625106 -0.007343575 -0.006447109 -0.003841360 0.002482557 0.010500255 -0.002986139 -0.009167725 -0.005943918 -0.010075388 -0.008274912 0.004902195 -0.000169444 0.004014501 0.005787908 0.000290098 -0.003179879 -0.005660435 -0.000321949 0.004230880 0.004914094 0.005384049 -0.004124164 -0.002215870 0.005482747 0.000734948 0.005058200 -0.001699915 -0.003324415 -0.005732938 0.006338221 -0.002109562 0.001992640 0.000038892 0.006167404 -0.001776918 -0.004392291 -0.002373256 0.003972938 0.006520759 -0.001869346 0.001865685 -0.001537904 -0.002926293 -0.005941696 -0.004731301 -0.000735237 -0.005386613 -0.005087602 0.004525842 0.002097932 0.003258115 0.005880462 0.001774506 0.003653074 0.000445883 -0.005854504 -0.003027052 0.001356551 0.006033672 -0.002519142 -0.005396769 -0.003540975 -0.005170602 -0.003853055 0.002433716 0.035165613 0.007032529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -619.644914821680 -619.644956515654 -0.000041693975 -619.644956581760 -0.000000066106 -619.644956650506 -0.000000068746 -619.644956699899 -0.000000049392 -619.644956702936 -0.000000003037 -619.644956702969 -0.000000000033 -619.644956702988 -0.000000000019 -619.644956702993 -0.000000000005 -619.644956703 9 6.161957969570e+02 -3.385843484190e+03 1.175559138237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 2818572288 MDV= 2632065208 LenX= 2632065208 LenY= 2632026351 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 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0.88975 0.79346 -0.12723 -0.21714 0.07367 1.17441 0.81400 0.75448 0.40514 0.88085 0.89428 0.80173 -0.08899 -0.22472 0.08585 1.17422 0.81410 0.71884 0.73204 0.86374 0.90082 0.92938 0.10160 0.19798 0.27391 1.17437 0.81400 0.74924 0.55869 0.90573 0.90771 0.80337 0.08058 0.20368 0.20676 1.17440 0.81402 0.74989 0.56335 0.90724 0.89652 0.80742 0.16926 0.13450 0.24748 1.17428 0.81433 0.72657 0.68984 0.89939 0.91915 0.87830 0.19316 0.24189 0.15612 1.17428 0.81433 0.72650 0.69017 0.92013 0.87575 0.90153 0.22312 0.16176 0.20585 1.17438 0.81397 0.74882 0.57290 0.91261 0.90016 0.80224 0.10185 0.12371 0.24560 1.17439 0.81402 0.74984 0.56180 0.90486 0.90321 0.80382 0.12445 0.20401 0.21576 1.17443 0.81400 0.75711 0.39222 0.85800 0.81451 0.89858 -0.01965 0.04723 -0.23393 1.17439 0.81403 0.75156 0.55605 0.88413 0.82434 0.90480 0.15327 0.15936 0.15517 1.17440 0.81406 0.75145 0.55618 0.86961 0.82983 0.91183 0.12696 0.20140 0.21412 1.17442 0.81414 0.75567 0.52302 0.86496 0.82334 0.91487 0.04339 0.17180 0.14034 1.17442 0.81415 0.75529 0.52169 0.87588 0.82006 0.90664 0.15132 0.14203 0.06069 1.17442 0.81418 0.75453 0.53526 0.87809 0.83128 0.89357 0.15213 0.20338 0.01344 0.51803 0.27527 0.51056 0.26644 0.51045 0.26441 0.51715 0.25596 0.51679 0.25309 0.51137 0.27757 0.51106 0.27824 0.51090 0.26200 0.51092 0.26231 0.51107 0.27810 0.51146 0.27782 0.51548 0.24550 0.51680 0.25407 0.51503 0.24204 0.51665 0.25271 0.51633 0.25991 0.51642 0.25965 0.51608 0.25704 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C 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 -0.232343 0.545523 0.502987 -0.706632 -0.404129 -0.464065 -0.693043 -0.693401 -0.396233 -0.456162 0.497518 -0.377093 -0.449828 -0.225963 -0.222177 -0.250278 0.206694 0.222998 0.225142 0.226885 0.230125 0.211062 0.210698 0.227098 0.226776 0.210826 0.210717 0.239029 0.229130 0.242927 0.230639 0.223761 0.223934 0.226879 0.00000 1.75992066e-01 1.58361944e-02 1.02439784e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4473 0.0403 0.0260 0.4499 -89.7056 -92.9847 -93.3579 1.9326 4.0094 0.3500 2.3105 -0.9686 -1.3419 1.9326 4.0094 0.3500 -20.5860 16.9300 2.5765 -11.2985 -23.7934 -0.1724 -27.1448 1.1427 5.8693 12.1144 -5912.1664 -758.6680 -576.6703 89.4327 -99.3740 -65.9481 71.2071 -195.4339 39.7812 -1121.9213 -1081.0849 -223.6070 9.6381 -80.0987 -9.8779 0 -619.6449567 3.391E-9 1.053E-5 1.7177649,-0.7201315,-0.9976334,1.4368626,2.9809051,0.2602207 C01 [X(C16H18)] 0.1759921 0.0158362 0.010244 @ 0.000004362 -0.000009626 -0.000001708 -0.000008095 0.000015059 0.000012004 -0.000005886 0.000045572 0.000011010 0.000038097 0.000000950 0.000005025 -0.000021270 -0.000013217 -0.000002237 0.000026737 -0.000016053 0.000003833 -0.000002749 0.000008556 0.000005938 -0.000000851 0.000007433 -0.000011406 0.000020332 -0.000012254 -0.000014583 -0.000035766 -0.000013868 0.000004914 -0.000015198 -0.000015457 0.000023711 0.000005439 0.000000475 -0.000009760 0.000007217 0.000020915 -0.000003910 0.000002309 0.000000534 0.000000180 -0.000003602 -0.000004493 -0.000001136 -0.000003362 0.000000799 -0.000013153 0.000001389 -0.000005827 0.000005327 -0.000003413 -0.000002711 0.000003060 -0.000003515 0.000005473 0.000000562 0.000002964 0.000003640 -0.000005010 -0.000001464 -0.000002423 0.000006218 0.000000386 0.000002043 -0.000003681 -0.000000295 -0.000001071 -0.000000201 0.000001973 0.000003220 0.000003360 -0.000001169 -0.000009559 -0.000000481 -0.000001837 -0.000008786 -0.000003746 -0.000000700 -0.000007559 -0.000005141 -0.000001395 0.000004946 -0.000001801 0.000007844 0.000000022 0.000005169 -0.000002164 -0.000005831 0.000000681 -0.000004144 0.000006502 0.000001656 -0.000003325 -0.000006664 -0.000006186 0.000000703 0.000008558 -0.000004915 0.000000448 0.000000701 -0.000003593 192.17119999999994 AuxInfo=1/0/N:7,8,16,14,15,12,13,9,10,5,6,4,1,11,3,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:34CC3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s2;s1;s1;s3s5;s3s6;s4;s11;s11;s12;s13;s14s15;s1;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000136694 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:7,8,16,14,15,12,13,9,10,5,6,4,1,11,3,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:34CC3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s2;s1;s1;s3s5;s3s6;s4;s11;s11;s12;s13;s14s15;s1;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16804.inp" -scrdir="/scratch/" chk=000136694-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 000136694 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 12 12 12 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 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 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 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 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| 0.000214 0.000050 0.078213 0.029714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.175002e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 974.4435887262 196 456 196 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:7,8,16,14,15,12,13,9,10,5,6,4,1,11,3,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:34CC3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s2;s1;s1;s3s5;s3s6;s4;s11;s11;s12;s13;s14s15;s1;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531466 0.000000 4.407676 2.876230 0.000000 5.934964 4.403649 1.527859 0.000000 2.574593 1.420991 2.461981 3.865360 0.000000 2.565347 1.415883 2.462999 3.865717 2.427827 0.000000 1.552768 2.549105 5.178865 6.650086 3.167758 3.624956 0.000000 1.551976 2.553228 5.193136 6.683621 3.159469 3.643536 2.554618 0.000000 3.873844 2.465917 1.419788 2.567294 1.409325 2.809781 4.472480 4.472742 0.000000 3.871318 2.465429 1.415287 2.561253 2.808767 1.414516 4.810612 4.830902 2.429543 0.000000 6.757531 5.262800 2.584071 1.528917 4.478220 4.939852 7.546183 7.216875 3.123850 3.751065 0.000000 6.727754 5.333470 3.103262 2.565989 4.630556 5.062031 7.725808 6.916049 3.496009 4.046645 1.419545 0.000000 7.909041 6.428214 3.764980 2.559630 5.480762 6.207923 8.540276 8.367004 4.091440 5.019448 1.417386 2.437480 0.000000 7.842249 6.527654 4.465912 3.865880 5.717576 6.381586 8.838944 7.832297 4.645408 5.439001 2.461865 1.411940 2.817847 0.000000 8.880209 7.452680 4.952273 3.864874 6.428741 7.327984 9.562177 9.142820 5.111651 6.201035 2.464157 2.821580 1.414350 2.442609 0.000000 8.855569 7.501085 5.241369 4.380352 6.536541 7.407512 9.702322 8.907142 5.349029 6.380982 2.851958 2.451694 2.449784 1.415237 1.413232 0.000000 1.109071 2.143679 4.855410 6.354081 3.455192 2.597574 2.163246 2.163004 4.609583 4.010620 7.289400 7.237040 8.517283 8.408785 9.537022 9.493708 0.000000 6.365712 4.865641 2.163589 1.108626 4.240817 4.414119 6.847514 7.244903 2.947610 3.185907 2.153523 3.453171 2.614878 4.613343 4.026370 4.847255 6.824427 0.000000 6.373075 4.869705 2.152190 1.108744 4.613138 4.027610 7.191069 7.181743 3.455545 2.615473 2.161763 2.959260 3.165365 4.248021 4.397631 4.837898 6.617148 1.769666 0.000000 2.783025 2.182957 3.447383 4.733180 1.097089 3.427143 3.050670 3.024871 2.166938 3.905741 5.151524 5.251348 6.002317 6.166113 6.819798 6.897707 3.838034 5.021886 5.578286 0.000000 2.763137 2.174426 3.450888 4.736803 3.425710 1.097446 3.851005 3.873367 3.907185 2.176621 5.860320 5.922786 7.159974 7.239692 8.286794 8.326441 2.328741 5.285371 4.701671 4.339852 0.000000 2.205360 2.838169 5.168468 6.575079 2.928407 4.105704 1.106050 2.831125 4.210261 5.103071 7.333821 7.549894 8.203092 8.572610 9.155807 9.328915 3.095331 6.701714 7.263324 2.473073 4.571016 0.000000 2.201208 3.509542 6.244615 7.731199 4.195752 4.522366 1.106133 2.787491 5.539590 5.794745 8.610064 8.721312 9.620638 9.802316 10.613626 10.701630 2.505196 7.948944 8.242122 3.974063 4.565657 1.787380 0.000000 2.207498 2.794447 5.092349 6.487112 3.467863 3.558245 1.104903 3.523549 4.573869 4.645531 7.553182 7.906963 8.509247 9.109559 9.639956 9.916176 2.517646 6.555843 6.962632 3.561620 3.714564 1.785960 1.792658 0.000000 2.206412 2.798868 5.114133 6.542731 3.451501 3.589284 3.523504 1.104837 4.570681 4.679400 6.975612 6.490999 8.204744 7.357905 8.910669 8.536781 2.518798 7.248374 6.943293 3.520154 3.754138 3.851237 3.801462 4.382068 0.000000 2.199782 3.511882 6.255986 7.759693 4.190267 4.535468 2.788600 1.106073 5.540325 5.810137 8.321941 8.010140 9.467043 8.902250 10.236801 9.984413 2.502219 8.294682 8.232883 3.956273 4.581791 3.166141 2.563885 3.800895 1.792800 0.000000 2.205608 2.845652 5.188410 6.615607 2.923375 4.126711 2.829457 1.106004 4.215386 5.127669 6.985942 6.688847 8.020456 7.490779 8.704008 8.468976 3.095678 7.128075 7.259005 2.443216 4.593823 2.656862 3.160129 3.851385 1.786206 1.786739 0.000000 4.747536 3.454914 2.177022 2.767243 2.173891 3.906540 5.190577 5.180091 1.096823 3.424897 2.889329 3.355603 3.543116 4.284526 4.435176 4.757051 5.581726 2.970988 3.821920 2.488736 5.003946 4.724711 6.239214 5.332400 5.310905 6.231641 4.717381 0.000000 4.741458 3.453004 2.175641 2.762589 3.906340 2.176862 5.700233 5.725074 3.427651 1.097618 4.012434 4.330147 5.263268 5.722085 6.461300 6.658691 4.681308 3.383664 2.353570 5.003343 2.498118 6.092085 6.635330 5.435836 5.478766 6.654709 6.120931 4.336409 0.000000 6.035388 4.707112 2.850413 2.764669 4.236057 4.357391 7.179753 6.175309 3.326939 3.476983 2.176888 1.096654 3.431218 2.177806 3.918192 3.444407 6.450952 3.816027 2.995616 4.942139 5.129062 7.124513 8.125620 7.410445 5.644870 7.249641 6.072139 3.497650 3.759142 0.000000 8.203967 6.719891 4.031676 2.757458 5.773084 6.483237 8.674945 8.815709 4.378621 5.275069 2.177033 3.433272 1.097533 3.915371 2.177531 3.441620 8.809822 2.351493 3.350049 6.290231 7.427969 8.318973 9.773782 8.522468 8.762939 9.899827 8.476603 3.820971 5.485112 4.339201 0.000000 8.080178 6.879328 5.141246 4.740214 6.160441 6.766770 9.183555 7.885119 5.263655 5.959736 3.451433 2.175657 3.914023 1.096189 3.437225 2.180105 8.612847 5.582469 5.042346 6.559363 7.553959 8.949966 10.081556 9.554481 7.294909 8.910781 7.558107 4.986954 6.239524 2.504388 5.011550 0.000000 9.804423 8.384331 5.878707 4.737076 7.299699 8.297050 10.390465 10.085339 5.981016 7.160604 3.453184 3.917675 2.178559 3.438214 1.096116 2.179422 10.495683 4.703372 5.264381 7.621740 9.271105 9.921880 11.447637 10.436730 9.905835 11.171369 9.593851 5.213604 7.411660 5.014273 2.503523 4.346324 0.000000 9.763598 8.459642 6.307683 5.476163 7.467345 8.420240 10.618234 9.701936 6.338874 7.434971 3.947825 3.445312 3.444431 2.183499 2.181748 1.095867 10.424234 5.922027 5.910059 7.745085 9.332378 10.204177 11.591622 10.886466 9.300487 10.756372 9.211391 5.695882 7.714381 4.350174 4.348021 2.514766 2.514632 0.000000 C16H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:7,8,16,14,15,12,13,9,10,5,6,4,1,11,3,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:34CC3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s2;s1;s1;s3s5;s3s6;s4;s11;s11;s12;s13;s14s15;s1;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3175408 0.2180131 0.2079109 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= 8778 NPrTT= 44346 LenC2= 7834 LenP2D= 25748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.55D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -619.354720504374 -619.463718056441 -0.108997552066 -619.639237633831 -0.175519577390 -619.635863217899 0.003374415932 -619.644677832554 -0.008814614655 -619.645043760182 -0.000365927628 -619.645060263916 -0.000016503735 -619.645065892488 -0.000005628572 -619.644929016667 0.000136875821 -619.644929755107 -0.000000738440 -619.644929644437 0.000000110670 -619.644929863177 -0.000000218740 -619.644929868609 -0.000000005432 -619.644929868940 -0.000000000332 -619.644929869017 -0.000000000076 -619.644929869054 -0.000000000038 -619.644929869 16 6.161960039394e+02 -3.385843841269e+03 1.175559318734e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203053. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 3.42D+02 6.41D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 6.52D+01 1.33D+00. 102 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 2.06D-01 4.25D-02. 102 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 4.28D-05 6.76D-04. 54 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 1.19D-08 1.33D-05. 4 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 8.63D-13 8.39D-08. 3 vectors produced by pass 6 Test12= 7.92D-15 1.00D-09 XBig12= 6.49D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 469 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.174 -3.512 144.976 -18.382 0.790 132.823 353.840 -8.764 274.129 -55.607 10.442 262.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1984.200S 2017-07-10T16:59:17.000+02:00 -9.91184 -9.90845 -9.90538 -9.90485 -9.90285 -9.90246 -9.90209 -9.90160 -9.90049 -9.89842 -9.89809 -9.89757 -9.89681 -9.89633 -9.88067 -9.88066 -0.77990 -0.76975 -0.72829 -0.69853 -0.66919 -0.66701 -0.65860 -0.61022 -0.60856 -0.54833 -0.54285 -0.53868 -0.51595 -0.49865 -0.45628 -0.44034 -0.41827 -0.40616 -0.40070 -0.39331 -0.38259 -0.37469 -0.36895 -0.36506 -0.36331 -0.35924 -0.34506 -0.33497 -0.32811 -0.31213 -0.30821 -0.30220 -0.29549 -0.29101 -0.28806 -0.27726 -0.27635 -0.22307 -0.21986 -0.21637 -0.20221 -0.03815 -0.03442 -0.02919 -0.02584 0.08772 0.09237 0.09361 0.10065 0.10308 0.11417 0.11504 0.12016 0.13347 0.13539 0.13833 0.14607 0.15073 0.15577 0.15778 0.16468 0.16884 0.17412 0.17581 0.18440 0.19101 0.19727 0.19740 0.20275 0.21584 0.22131 0.23277 0.23626 0.24248 0.25599 0.26570 0.27017 0.27603 0.28191 0.28796 0.29499 0.29957 0.30342 0.32040 0.32470 0.33254 0.33583 0.35015 0.35119 0.35715 0.36350 0.36629 0.37209 0.37517 0.38503 0.39121 0.39896 0.40064 0.41007 0.41545 0.41665 0.42890 0.43501 0.44084 0.44695 0.44773 0.45643 0.46104 0.46415 0.48078 0.50030 0.50291 0.51079 0.52944 0.54500 0.57624 0.59098 0.59671 0.60897 0.62227 0.63115 0.64137 0.65516 0.66748 0.69247 0.71290 0.74700 0.75506 0.76806 0.78605 0.82253 0.86871 0.90132 0.90902 0.91701 0.92900 0.93765 0.95438 0.97787 0.98574 0.99782 1.01863 1.02460 1.04034 1.06117 1.07476 1.09014 1.09403 1.11120 1.12161 1.13126 1.14810 1.17005 1.18917 1.21891 1.23562 1.23832 1.26413 1.34667 1.35821 1.40391 1.42617 1.49191 1.50595 22.30052 22.37724 22.53401 22.54688 22.56060 22.58431 22.59785 22.62705 22.64234 22.65865 22.68033 22.68959 22.70417 22.74798 22.78034 22.80010 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C 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 -0.232455 0.545423 0.503005 -0.706648 -0.404072 -0.464155 -0.692901 -0.693358 -0.396145 -0.456161 0.497637 -0.377113 -0.449900 -0.225925 -0.222132 -0.250372 0.206732 0.222992 0.225119 0.226898 0.230155 0.211039 0.210663 0.227082 0.226774 0.210819 0.210712 0.239022 0.229123 0.242926 0.230646 0.223735 0.223917 0.226921 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 16 C C C C C C C C C C C C C C C C -0.025723 0.545423 0.503005 -0.258538 -0.177174 -0.234000 -0.044116 -0.045054 -0.157123 -0.227038 0.497637 -0.134187 -0.219254 -0.002190 0.001784 -0.023451 0.00000 1.76290938e-01 -1.21774840e-02 -2.04008550e-03 2.25173528e+02 -3.51224148e+00 1.44976363e+02 -1.83816318e+01 7.90269671e-01 1.32822696e+02 -19.9112 -0.0007 -0.0005 0.0006 3.5234 8.0616 23.6292 25.8106 34.8294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8200 25.1075 34.6253 57.3776 99.5103 163.3699 202.4950 212.8253 227.7475 242.3759 255.4830 320.4199 335.2344 379.4406 405.0785 408.2629 449.4976 471.0486 536.8180 542.8128 600.7019 616.0308 637.8957 697.2250 706.4049 738.3415 751.9906 799.5368 825.9542 845.0568 850.9815 855.8096 890.0280 907.3345 917.6269 944.7042 954.7940 964.2352 975.7905 978.1518 990.7058 994.9880 1012.9264 1026.1934 1051.4265 1080.9731 1112.5681 1113.2530 1154.9225 1170.6108 1182.1936 1188.0711 1192.8238 1197.9685 1221.0853 1223.0887 1284.3025 1296.0291 1308.3914 1332.5945 1342.5063 1376.7799 1380.6723 1384.9608 1396.1448 1414.3105 1439.0413 1460.0917 1466.5183 1468.3385 1479.3286 1483.3781 1484.9143 1507.7873 1582.1486 1592.9641 1613.0985 1623.4387 2967.8170 2973.9443 2976.3368 2978.9270 3013.2246 3066.8803 3073.5065 3076.7357 3081.1298 3106.1692 3113.6533 3113.8721 3119.5399 3129.5225 3132.5859 3139.3567 3143.1278 3160.9717 3.3877 3.4358 3.8185 3.6412 3.5165 3.4696 1.8717 1.5042 2.3487 2.8624 1.3635 2.5657 2.5178 3.5855 2.8173 2.8460 3.1198 3.0718 2.8651 3.2848 3.6108 6.2087 6.7876 3.2713 1.7954 2.1220 2.6704 2.7239 4.2848 1.6897 1.2992 1.2476 2.5584 1.4712 1.1807 1.5823 1.4589 1.5644 1.3870 1.3895 5.9339 1.3292 3.0404 2.2237 1.5405 1.6040 1.6930 2.2311 1.7467 1.0608 1.1428 1.1999 1.2136 2.0941 1.7833 2.3406 1.6134 1.8374 1.3213 1.3437 1.3875 1.1955 6.5379 4.3820 1.2539 2.4106 2.1010 1.1463 1.0448 1.0509 1.0489 2.1890 1.1055 2.3575 6.4435 6.0717 6.0776 6.3818 1.0594 1.0347 1.0370 1.0823 1.1001 1.0999 1.0991 1.1005 1.0996 1.0868 1.0865 1.0865 1.0863 1.0961 1.0913 1.0965 1.0961 1.1015 0.0008 0.0013 0.0027 0.0071 0.0205 0.0546 0.0452 0.0401 0.0718 0.0991 0.0524 0.1552 0.1667 0.3041 0.2724 0.2795 0.3714 0.4016 0.4865 0.5702 0.7677 1.3882 1.6273 0.9370 0.5279 0.6816 0.8897 1.0259 1.7222 0.7109 0.5543 0.5384 1.1941 0.7136 0.5857 0.8320 0.7836 0.8570 0.7781 0.7833 3.4314 0.7753 1.8380 1.3797 1.0034 1.1043 1.2347 1.6291 1.3727 0.8564 0.9410 0.9979 1.0174 1.7707 1.5667 2.0630 1.5679 1.8184 1.3326 1.4058 1.4734 1.3351 7.3430 4.9522 1.4401 2.8409 2.5634 1.4398 1.3239 1.3350 1.3524 2.8379 1.4362 3.1578 9.5031 9.0776 9.3175 9.9099 5.4979 5.3919 5.4125 5.6588 5.8847 6.0952 6.1174 6.1378 6.1503 6.1780 6.2059 6.2068 6.2282 6.3249 6.3098 6.3673 6.3799 6.4846 0.0343 0.0187 0.1735 0.0169 0.6378 0.2266 0.4295 0.7639 0.6091 0.0262 0.5544 0.8548 0.4755 0.9077 0.2631 0.1321 2.7070 5.9805 18.7356 2.3216 14.1625 0.4693 0.5924 2.0444 48.3092 32.4087 22.6056 18.6229 0.3531 27.7771 4.5469 0.0951 1.9191 3.1949 3.0072 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