Gaussian 09 GINC-KIMIK2065 CBGUSER 000187266 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 291.21120319999983 0 1 AuxInfo=1/0/N:18,15,23,22,21,20,13,14,19,10,7,17,6,12,16,11,8,4,9,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40FOOC3CC3C3C3C3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s7;s8;s6s9;s3s5;s8;s6;s11s13;s7;s1s9;s12;s10;s16s17;s12;s17;s20;s21s22;s5;s11;s13;s14;s15;s15;s15;s18;s18;s18;s19;s20;s2;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17104.inp" -scrdir="/scratch/" chk=000187266.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187266 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 19 16 16 12 12 12 12 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 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 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 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 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 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 17 17 18 18 18 19 20 20 21 21 22 22 23 16 5 36 11 38 5 6 7 11 24 10 13 8 15 9 12 10 16 18 14 25 17 20 14 26 27 28 29 30 19 19 21 31 32 33 34 22 35 23 37 23 39 40 1.335 1.447 0.9839 1.4361 0.9787 1.5164 1.4247 1.3955 1.5542 1.1176 1.3992 1.4688 1.4316 1.4951 1.4207 1.4649 1.4252 1.4527 1.4947 1.4935 1.1232 1.4173 1.4196 1.3363 1.0973 1.089 1.0998 1.0968 1.1075 1.3567 1.4435 1.4186 1.1014 1.1021 1.0993 1.0893 1.3834 1.0908 1.3817 1.089 1.4117 1.0887 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 5 11 5 5 6 2 2 2 4 4 11 4 4 10 4 4 8 7 7 9 8 8 10 6 6 9 3 3 3 5 5 14 8 8 17 6 6 14 11 11 13 7 7 7 28 28 29 1 1 9 12 12 19 10 10 10 31 31 32 16 16 17 12 12 22 17 17 23 20 20 23 21 21 22 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 36 38 6 7 7 4 11 24 11 24 24 10 13 13 8 15 15 9 12 12 10 16 16 9 18 18 5 14 25 14 25 25 17 20 20 14 26 26 13 27 27 28 29 30 29 30 30 9 19 19 19 21 21 31 32 33 32 33 33 17 34 34 22 35 35 23 37 37 23 39 39 22 40 40 109.3865 111.2014 119.4701 120.3697 120.1142 106.3513 105.8473 108.0959 116.777 109.6946 109.6523 120.0876 119.2682 120.6347 119.4825 120.3485 120.0739 118.2546 123.2383 118.5011 119.6141 115.8487 124.528 119.0841 120.2257 120.6727 107.8251 111.3688 102.2711 114.8761 109.5133 110.219 119.6224 122.7117 117.5356 123.1914 115.932 120.8628 121.6227 115.2821 123.0523 112.4534 112.17 111.3192 108.5025 104.6368 107.3572 118.7602 116.589 124.543 119.3041 120.4193 120.222 111.1785 112.9141 112.3196 106.1439 108.0295 105.8696 118.6623 122.493 118.8233 121.272 119.6018 119.0903 120.268 119.1376 120.5883 120.361 120.3014 119.3352 119.7267 120.6888 119.5732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 36 36 36 38 38 38 6 6 6 7 7 7 5 5 7 7 5 5 6 6 2 2 2 4 4 4 24 24 24 4 4 13 13 4 4 10 10 4 4 15 15 4 4 4 8 8 8 7 7 12 12 7 7 9 9 8 8 16 16 8 8 10 10 6 6 6 9 9 9 3 3 5 5 25 25 8 8 20 20 8 8 17 17 6 6 26 26 1 1 9 9 12 12 21 21 12 12 19 19 12 12 35 35 17 17 37 37 20 20 39 39 2 2 2 3 3 3 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 11 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 8 8 8 8 15 15 15 15 15 15 9 9 9 9 12 12 12 12 10 10 10 10 16 16 16 16 18 18 18 18 18 18 14 14 14 14 14 14 17 17 17 17 20 20 20 20 14 14 14 14 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 4 11 24 5 14 25 2 11 24 2 11 24 10 13 10 13 8 15 8 15 3 14 25 3 14 25 3 14 25 9 18 9 18 14 26 14 26 9 12 9 12 28 29 30 28 29 30 10 16 10 16 17 20 17 20 6 18 6 18 1 19 1 19 31 32 33 31 32 33 13 27 13 27 13 27 19 21 19 21 22 35 22 35 11 27 11 27 17 34 17 34 16 34 16 34 23 37 23 37 23 39 23 39 22 40 22 40 21 40 21 40 176.0129 -59.1432 58.2794 79.6995 -47.1917 -164.8956 124.574 6.7457 -118.7572 -57.8894 -175.7177 58.7793 -170.6354 10.478 11.8216 -167.065 -178.3656 5.1768 -0.845 -177.3026 95.2391 -139.9423 -15.2976 -146.6586 -21.84 102.8046 -21.1345 103.6841 -131.6712 -6.4803 175.0329 172.3909 -6.096 -12.6567 166.0022 168.463 -12.8782 -15.0337 165.8725 161.4338 -17.6599 152.0572 -85.3144 35.0061 -24.3794 98.2489 -141.4306 20.3459 -158.6007 -160.5166 20.5367 158.9942 -25.2601 -20.0974 155.6483 -9.6469 168.833 169.2024 -12.3176 167.8556 -8.2335 -11.0328 172.878 -103.231 15.9462 135.5798 78.3064 -162.5164 -42.8827 144.2069 -38.107 21.2678 -161.0461 -103.0053 74.6808 6.1271 -176.5547 -169.8364 7.4817 178.1082 -4.0939 -6.0624 171.7356 -4.3346 178.1617 177.0705 -0.4332 178.3073 0.0136 -5.5264 176.1798 6.4797 -175.163 -170.8439 7.5135 -3.8533 177.0414 173.4402 -5.6651 0.9265 -179.6452 -176.8824 2.5458 -1.4734 179.7547 177.6187 -1.1532 2.951 -178.2633 -176.4827 2.303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 13084 LenP2D= 42150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.14D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00274 0.00733 0.00996 0.01096 0.01186 0.01379 0.01489 0.01513 0.01604 0.01635 0.01708 0.01750 0.01773 0.01806 0.01839 0.01924 0.01956 0.01981 0.02016 0.02071 0.02082 0.02118 0.02143 0.02155 0.02180 0.02213 0.02451 0.03153 0.03873 0.04662 0.05429 0.06162 0.06991 0.07206 0.07247 0.07268 0.07644 0.08125 0.14001 0.15603 0.15791 0.15910 0.15986 0.15987 0.15992 0.15994 0.16001 0.16011 0.16029 0.16057 0.16102 0.16146 0.16435 0.16631 0.17310 0.21164 0.21547 0.21948 0.22210 0.22791 0.23869 0.24097 0.24319 0.24468 0.24665 0.24851 0.24951 0.27042 0.27217 0.29595 0.31032 0.31301 0.31810 0.32325 0.32735 0.32909 0.33080 0.33361 0.33517 0.33707 0.33804 0.33962 0.34058 0.34127 0.34693 0.34857 0.34895 0.34937 0.34955 0.34981 0.35055 0.36075 0.36723 0.37498 0.39063 0.39433 0.40064 0.40357 0.41176 0.41697 0.42453 0.43524 0.44974 0.46971 0.48161 0.48864 0.51077 0.51636 0.51843 0.52571 0.56074 0.62957 0.70369 RFO step: Lambda=-3.72966289D-08. 1 2 0.00088678 0.00000066 0.00000192 0.00000183 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 R36 R37 R38 R39 R40 R41 R42 R43 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.67850 2.78982 1.88202 2.80444 1.87614 2.90911 2.73617 2.67691 2.92364 2.11566 2.68038 2.79311 2.74303 2.88050 2.74401 2.79143 2.71706 2.73824 2.87933 2.83432 2.09220 2.73393 2.70960 2.57350 2.06592 2.07074 2.08009 2.09549 2.07360 2.59092 2.71727 2.69914 2.08759 2.07713 2.08182 2.06722 2.65113 2.05759 2.64311 2.07146 2.68670 2.07014 2.06958 1.83744 1.89157 2.04012 2.13518 2.09992 1.97544 1.83596 1.89985 1.99963 1.87886 1.86983 2.09651 2.07599 2.11051 2.08193 2.08888 2.11128 2.05702 2.16228 2.06362 2.10597 2.03003 2.14718 2.06596 2.11421 2.10299 1.88755 1.99229 1.79002 1.96573 1.88244 1.93500 2.08497 2.16707 2.02844 2.14693 2.06551 2.07071 2.06734 2.07331 2.13731 1.94714 1.95229 1.91654 1.88177 1.89905 1.86435 2.07776 2.02600 2.17768 2.08604 2.10823 2.08827 1.93975 1.95828 1.94829 1.86961 1.86005 1.88307 2.07821 2.09616 2.10782 2.13082 2.09230 2.05867 2.11072 2.06978 2.10220 2.10566 2.08425 2.09320 2.07678 2.10471 2.10114 -2.95694 -0.76123 1.23785 1.28805 -0.91465 -3.00887 2.48299 0.37782 -1.69981 -0.79357 -2.89874 1.30681 -3.00299 0.15868 0.27069 -2.85083 -3.11716 0.07416 -0.11504 3.07628 1.12503 -2.94000 -0.79911 -2.97752 -0.75937 1.38153 -0.89483 1.32333 -2.81896 -0.11948 3.03074 3.00164 -0.13133 -0.33452 2.79799 2.82731 -0.32337 -0.17745 2.98932 2.91376 -0.20266 2.62703 -1.54665 0.52011 -0.46398 1.64552 -2.57090 0.32975 -2.81089 -2.83556 0.30698 2.82434 -0.39941 -0.29199 2.76745 -0.18043 2.95259 2.96014 -0.19001 2.95607 -0.11963 -0.18455 3.02293 -1.80595 0.28695 2.40317 1.34445 -2.84584 -0.72962 2.78589 -0.46263 0.62467 -2.62385 -1.48645 1.54822 0.07591 -3.10428 -2.98992 0.11308 3.14008 -0.05937 -0.08124 3.00249 -0.08597 -3.11649 3.06474 0.03422 3.10824 0.01399 -0.09748 3.09145 0.11790 -3.07135 -2.98554 0.10839 -0.06264 3.11243 3.04030 -0.06781 -0.00301 3.12585 -3.08780 0.04105 -0.02553 -3.13162 3.08196 -0.02413 0.05854 -3.11848 -3.07025 0.03592 -0.00003 0.00005 0.00002 -0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 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 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00014 -0.00013 -0.00003 -0.00019 -0.00018 0.00032 0.00058 0.00048 0.00074 0.00007 0.00016 -0.00009 0.00000 0.00008 -0.00023 0.00014 -0.00016 -0.00004 -0.00005 -0.00011 -0.00010 -0.00011 -0.00017 -0.00002 -0.00003 0.00027 0.00025 0.00017 0.00005 -0.00013 -0.00026 -0.00018 -0.00044 -0.00016 -0.00042 -0.00016 -0.00019 -0.00018 -0.00021 0.00129 0.00136 0.00124 0.00155 0.00163 0.00150 -0.00023 -0.00006 -0.00009 0.00007 -0.00004 0.00013 -0.00005 -0.00004 0.00006 0.00008 0.00006 0.00003 -0.00007 -0.00009 0.00015 -0.00002 0.00005 -0.00011 -0.00002 0.00001 0.00000 0.00003 0.00012 0.00009 0.00011 0.00008 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00004 0.00003 -0.00002 0.00004 -0.00003 0.00003 0.00003 -0.00003 0.00004 -0.00002 -0.00003 0.00012 0.00006 -0.00025 0.00002 0.00004 0.00004 0.00000 -0.00005 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00005 0.00000 0.00001 0.00005 0.00000 0.00010 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00009 0.00009 -0.00016 0.00011 0.00003 0.00030 -0.00005 -0.00003 -0.00016 -0.00007 0.00000 0.00004 0.00005 -0.00009 -0.00003 0.00015 -0.00011 0.00005 0.00000 -0.00004 0.00000 0.00003 -0.00003 -0.00002 0.00006 -0.00005 0.00001 -0.00001 0.00015 -0.00021 -0.00001 0.00011 -0.00002 -0.00002 0.00003 -0.00005 0.00003 0.00002 -0.00001 -0.00005 0.00008 -0.00004 0.00005 0.00000 0.00003 0.00010 -0.00014 -0.00004 0.00011 -0.00007 0.00002 -0.00001 -0.00001 0.00010 -0.00004 -0.00007 0.00006 0.00005 -0.00010 -0.00001 0.00004 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00119 0.00114 0.00111 -0.00109 -0.00081 -0.00103 0.00145 0.00141 0.00156 0.00130 0.00125 0.00140 -0.00060 -0.00087 -0.00045 -0.00072 0.00046 0.00043 0.00028 0.00025 -0.00114 -0.00130 -0.00131 -0.00090 -0.00106 -0.00107 -0.00108 -0.00125 -0.00125 0.00038 0.00075 0.00065 0.00103 -0.00006 0.00026 -0.00033 -0.00001 -0.00006 -0.00053 -0.00002 -0.00049 0.00017 0.00022 0.00008 0.00014 0.00018 0.00004 0.00000 -0.00005 0.00044 0.00039 0.00036 0.00017 -0.00011 -0.00031 -0.00015 -0.00052 -0.00010 -0.00047 -0.00038 -0.00040 -0.00043 -0.00044 0.00160 0.00172 0.00151 0.00198 0.00210 0.00190 -0.00001 0.00023 0.00016 0.00041 0.00025 0.00049 -0.00019 -0.00018 -0.00001 0.00000 0.00018 0.00019 -0.00001 0.00000 0.00039 0.00015 0.00007 -0.00017 0.00008 0.00006 0.00009 0.00008 0.00021 0.00023 0.00020 0.00021 0.00000 0.00001 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00006 0.00000 0.00005 -0.00001 -0.00007 0.00000 -0.00006 2.67847 2.78993 1.88207 2.80420 1.87616 2.90915 2.73621 2.67691 2.92359 2.11569 2.68039 2.79312 2.74306 2.88050 2.74396 2.79143 2.71707 2.73829 2.87934 2.83442 2.09220 2.73392 2.70961 2.57348 2.06591 2.07075 2.08008 2.09551 2.07358 2.59091 2.71730 2.69915 2.08760 2.07715 2.08180 2.06723 2.65113 2.05760 2.64312 2.07146 2.68672 2.07015 2.06958 1.83735 1.89166 2.03997 2.13529 2.09995 1.97575 1.83591 1.89982 1.99947 1.87879 1.86984 2.09656 2.07604 2.11041 2.08190 2.08902 2.11117 2.05707 2.16229 2.06358 2.10597 2.03006 2.14715 2.06595 2.11427 2.10294 1.88756 1.99228 1.79017 1.96551 1.88243 1.93511 2.08495 2.16704 2.02847 2.14688 2.06555 2.07073 2.06733 2.07327 2.13739 1.94710 1.95235 1.91654 1.88180 1.89915 1.86422 2.07772 2.02611 2.17762 2.08606 2.10822 2.08826 1.93985 1.95825 1.94822 1.86966 1.86010 1.88297 2.07821 2.09620 2.10779 2.13080 2.09231 2.05869 2.11071 2.06977 2.10221 2.10567 2.08426 2.09319 2.07678 2.10473 2.10113 -2.95575 -0.76008 1.23896 1.28696 -0.91547 -3.00990 2.48444 0.37923 -1.69826 -0.79228 -2.89748 1.30821 -3.00359 0.15781 0.27024 -2.85155 -3.11670 0.07458 -0.11476 3.07653 1.12389 -2.94131 -0.80042 -2.97842 -0.76043 1.38046 -0.89591 1.32208 -2.82021 -0.11910 3.03149 3.00230 -0.13030 -0.33458 2.79825 2.82698 -0.32338 -0.17751 2.98879 2.91374 -0.20315 2.62720 -1.54644 0.52019 -0.46385 1.64570 -2.57086 0.32975 -2.81094 -2.83512 0.30737 2.82470 -0.39924 -0.29210 2.76714 -0.18059 2.95207 2.96004 -0.19049 2.95569 -0.12003 -0.18497 3.02249 -1.80434 0.28867 2.40468 1.34643 -2.84374 -0.72772 2.78588 -0.46240 0.62483 -2.62345 -1.48621 1.54870 0.07572 -3.10446 -2.98993 0.11308 3.14026 -0.05918 -0.08125 3.00249 -0.08557 -3.11634 3.06481 0.03405 3.10832 0.01405 -0.09739 3.09153 0.11812 -3.07113 -2.98534 0.10861 -0.06264 3.11244 3.04032 -0.06778 -0.00299 3.12586 -3.08779 0.04105 -0.02553 -3.13157 3.08195 -0.02409 0.05853 -3.11854 -3.07025 0.03586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000008 0.005784 0.000887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.095697e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 17 17 18 18 18 19 20 20 21 21 22 22 23 16 5 36 11 38 5 6 7 11 24 10 13 8 15 9 12 10 16 18 14 25 17 20 14 26 27 28 29 30 19 19 21 31 32 33 34 22 35 23 37 23 39 40 1.4174 1.4763 0.9959 1.484 0.9928 1.5394 1.4479 1.4166 1.5471 1.1196 1.4184 1.478 1.4516 1.5243 1.4521 1.4772 1.4378 1.449 1.5237 1.4999 1.1071 1.4467 1.4339 1.3618 1.0932 1.0958 1.1007 1.1089 1.0973 1.3711 1.4379 1.4283 1.1047 1.0992 1.1017 1.0939 1.4029 1.0888 1.3987 1.0962 1.4217 1.0955 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 5 11 5 5 6 2 2 2 4 4 11 4 4 10 4 4 8 7 7 9 8 8 10 6 6 9 3 3 3 5 5 14 8 8 17 6 6 14 11 11 13 7 7 7 28 28 29 1 1 9 12 12 19 10 10 10 31 31 32 16 16 17 12 12 22 17 17 23 20 20 23 21 21 22 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 36 38 6 7 7 4 11 24 11 24 24 10 13 13 8 15 15 9 12 12 10 16 16 9 18 18 5 14 25 14 25 25 17 20 20 14 26 26 13 27 27 28 29 30 29 30 30 9 19 19 19 21 21 31 32 33 32 33 33 17 34 34 22 35 35 23 37 37 23 39 39 22 40 40 105.2777 108.3791 116.8905 122.337 120.3167 113.1846 105.1929 108.8533 114.5706 107.6506 107.1335 120.1214 118.9453 120.923 119.2859 119.6838 120.9677 117.8583 123.8897 118.2368 120.6633 116.3124 123.0243 118.3708 121.1351 120.4923 108.1484 114.1497 102.5607 112.6279 107.8557 110.8674 119.4599 124.1637 116.2211 123.0099 118.3452 118.643 118.4498 118.7921 122.4589 111.5629 111.8582 109.8096 107.8177 108.8076 106.8197 119.0471 116.0814 124.772 119.5215 120.7928 119.6489 111.1394 112.2014 111.6287 107.1205 106.5732 107.892 119.0728 120.1012 120.7694 122.0869 119.88 117.9533 120.9352 118.5895 120.4473 120.6455 119.419 119.9315 118.9906 120.5913 120.3866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 36 36 36 38 38 38 6 6 6 7 7 7 5 5 7 7 5 5 6 6 2 2 2 4 4 4 24 24 24 4 4 13 13 4 4 10 10 4 4 15 15 4 4 4 8 8 8 7 7 12 12 7 7 9 9 8 8 16 16 8 8 10 10 6 6 6 9 9 9 3 3 5 5 25 25 8 8 20 20 8 8 17 17 6 6 26 26 1 1 9 9 12 12 21 21 12 12 19 19 12 12 35 35 17 17 37 37 20 20 39 2 2 2 3 3 3 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 5 5 5 11 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 8 8 8 8 15 15 15 15 15 15 9 9 9 9 12 12 12 12 10 10 10 10 16 16 16 16 18 18 18 18 18 18 14 14 14 14 14 14 17 17 17 17 20 20 20 20 14 14 14 14 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 4 11 24 5 14 25 2 11 24 2 11 24 10 13 10 13 8 15 8 15 3 14 25 3 14 25 3 14 25 9 18 9 18 14 26 14 26 9 12 9 12 28 29 30 28 29 30 10 16 10 16 17 20 17 20 6 18 6 18 1 19 1 19 31 32 33 31 32 33 13 27 13 27 13 27 19 21 19 21 22 35 22 35 11 27 11 27 17 34 17 34 16 34 16 34 23 37 23 37 23 39 23 39 22 40 22 40 21 40 21 -169.4202 -43.615 70.9235 73.8001 -52.4058 -172.3954 142.2646 21.6476 -97.3921 -45.4684 -166.0853 74.8749 -172.0585 9.0914 15.5093 -163.3408 -178.6003 4.2489 -6.5913 176.2579 64.4595 -168.4499 -45.7853 -170.5995 -43.5088 79.1557 -51.2697 75.821 -161.5145 -6.8456 173.6484 171.9815 -7.5245 -19.1664 160.3128 161.993 -18.5278 -10.1672 171.2754 166.946 -11.6115 150.5175 -88.6168 29.8001 -26.5843 94.2814 -147.3017 18.8933 -161.0522 -162.4659 17.5886 161.8226 -22.8845 -16.7298 158.5631 -10.3381 169.1712 169.6037 -10.887 169.3703 -6.8545 -10.5738 173.2014 -103.473 16.441 137.6915 77.0314 -163.0546 -41.804 159.6197 -26.5067 35.7907 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 291.21120319999983 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13090 0.86137 1.02222 0.90840 1.42873 1.15332 1.37046 0.48058 0.32826 0.47973 1.13232 0.85948 0.94268 0.91430 1.20319 1.16483 1.08812 0.42334 0.37203 0.35775 1.13229 0.85953 0.94367 0.88943 1.23689 1.21622 1.01154 0.47025 0.46315 0.20901 1.17429 0.81368 0.74725 0.43915 0.91331 0.90809 0.79640 -0.03943 -0.12808 0.21082 1.17440 0.81389 0.73786 0.62786 0.90603 0.88014 0.77984 0.07798 0.18171 0.03531 1.17428 0.81373 0.74600 0.50462 0.91244 0.92154 0.79818 -0.06153 -0.15954 0.18715 1.17434 0.81372 0.75196 0.40604 0.92159 0.91048 0.76791 -0.08462 -0.02922 0.18161 1.17430 0.81366 0.74735 0.48744 0.91813 0.91850 0.77949 -0.07920 -0.11786 0.23417 1.17425 0.81374 0.74432 0.49762 0.91069 0.91825 0.81234 0.02756 -0.07969 0.20640 1.17432 0.81374 0.75190 0.39488 0.91302 0.91545 0.77511 0.02988 -0.08091 0.20446 1.17440 0.81395 0.74261 0.59749 0.83393 0.83753 0.89810 0.05102 0.02147 0.21264 1.17429 0.81371 0.74799 0.47059 0.91129 0.90659 0.81016 -0.09032 -0.00977 0.12976 1.17436 0.81391 0.75338 0.51872 0.91808 0.93058 0.77980 0.05851 0.17480 0.22948 1.17436 0.81402 0.74860 0.53864 0.94927 0.88404 0.79039 0.17441 0.08707 0.21352 1.17412 0.81422 0.71767 0.74975 0.96556 0.87160 0.92344 0.29707 0.16230 0.23274 1.17439 0.81372 0.77869 0.28594 0.98097 0.71067 0.84479 -0.00722 0.04234 0.15448 1.17431 0.81378 0.75394 0.43966 0.93328 0.90241 0.78865 -0.23038 -0.18777 0.15046 1.17413 0.81426 0.72096 0.72295 0.94049 0.88140 0.93226 0.21904 0.15487 0.24088 1.17425 0.81397 0.74222 0.58371 0.93136 0.91300 0.82030 0.25303 0.19976 0.26353 1.17434 0.81392 0.75445 0.52610 0.94788 0.88905 0.79422 0.08567 0.13892 0.20465 1.17433 0.81396 0.75107 0.55295 0.92313 0.91609 0.79601 0.12545 0.17425 0.23533 1.17436 0.81410 0.75257 0.52376 0.92445 0.90535 0.79982 -0.02391 0.17917 0.22548 1.17438 0.81410 0.75400 0.52928 0.94061 0.89830 0.78516 0.13154 0.03247 0.19173 0.51103 0.27691 0.50456 0.23825 0.51753 0.26733 0.51570 0.22746 0.51177 0.22587 0.51449 0.27381 0.49886 0.18564 0.50768 0.23777 0.51695 0.26732 0.51106 0.24940 0.51205 0.22611 0.51986 0.22807 0.48871 0.15554 0.51980 0.23186 0.49212 0.17051 0.51949 0.24773 0.51935 0.24708 -0.1692 -0.8233 2.1667 2.3240 -123.4104 -126.5185 -134.4439 -4.2349 -5.7188 -2.1430 4.7139 1.6058 -6.3197 -4.2349 -5.7188 -2.1430 108.9660 -7.3656 24.6764 -1.4239 25.4367 20.0632 -18.2078 -1.1116 20.2404 -11.9455 -6799.2838 -2581.4540 -418.4990 -243.3011 -55.7912 -97.1687 86.3647 12.5497 50.2465 -1529.8011 -1170.7717 -477.5161 -16.4991 51.8594 22.6070 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 0 0 0 0 0 0 291.21120319999983 AuxInfo=1/0/N:18,15,23,22,21,20,13,14,19,10,7,17,6,12,16,11,8,4,9,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40FOOC3CC3C3C3C3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s7;s8;s6s9;s3s5;s8;s6;s11s13;s7;s1s9;s12;s10;s16s17;s12;s17;s20;s21s22;s5;s11;s13;s14;s15;s15;s15;s18;s18;s18;s19;s20;s2;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.321468 0.000000 8.504775 2.833398 0.000000 5.107385 2.517703 3.855431 0.000000 6.578900 1.476307 2.454855 1.539435 0.000000 4.318908 3.739612 4.302452 1.447919 2.546095 0.000000 4.911802 3.046469 5.042024 1.416560 2.590253 2.484709 0.000000 3.759410 4.444381 6.316707 2.474935 3.910229 2.861194 1.451550 0.000000 2.470435 5.133280 6.553192 2.832239 4.367916 2.453007 2.487037 1.452069 0.000000 2.929662 4.890910 5.702803 2.483861 3.857913 1.418393 2.893710 2.511037 1.437805 0.000000 7.027671 2.402131 1.484047 2.596949 1.547125 2.884752 3.915079 5.057995 5.145561 4.258199 0.000000 4.238016 5.508945 7.617914 3.851608 5.168997 4.320320 2.584603 1.477161 2.513986 3.822472 6.439642 0.000000 5.310742 4.210790 3.728494 2.520438 2.868418 1.478050 3.805711 4.319228 3.817233 2.520149 2.459732 5.760932 0.000000 6.561290 3.757230 2.504651 2.950697 2.535498 2.496474 4.359846 5.205101 4.945552 3.758118 1.499859 6.648293 1.361837 0.000000 6.244618 2.823931 5.300267 2.543365 2.996525 3.878483 1.524296 2.589880 3.888362 4.416099 4.504074 3.071309 5.042535 5.304526 0.000000 1.417400 6.452621 7.947840 4.258078 5.786970 3.799339 3.764940 2.464440 1.449014 2.537283 6.513638 2.821386 5.054981 6.250609 5.001854 0.000000 3.694592 6.771217 8.832384 4.995260 6.413450 5.180765 3.861509 2.525295 2.899372 4.327524 7.560925 1.446734 6.609558 7.636688 4.453588 2.421434 0.000000 2.670186 6.202187 6.565289 3.888142 5.096358 2.562877 4.417213 3.900862 2.571410 1.523678 5.141856 5.044718 2.970791 4.282932 5.939773 3.011806 5.233806 0.000000 2.365920 7.142629 8.945240 5.135697 6.646751 4.951176 4.306222 2.883576 2.499096 3.808587 7.559776 2.492141 6.292553 7.440077 5.244763 1.371053 1.437917 4.366031 0.000000 5.650992 5.737427 7.980183 4.500211 5.557091 5.247019 3.127976 2.572308 3.832331 5.008106 6.991046 1.433859 6.619190 7.353942 2.964564 4.235992 2.445832 6.305494 3.765577 0.000000 4.837850 7.897912 10.097072 6.300058 7.651528 6.578624 5.063238 3.840486 4.323286 5.744938 8.880450 2.499774 8.006204 9.013410 5.366027 3.716946 1.428322 6.595802 2.477839 2.815682 0.000000 6.432358 7.029949 9.348046 5.899495 6.937562 6.607486 4.517983 3.855389 4.974028 6.247256 8.385621 2.482189 7.988121 8.752722 4.216346 5.066347 2.822236 7.444312 4.255373 1.402917 2.430064 0.000000 6.102645 8.015927 10.333577 6.686705 7.884430 7.195495 5.336213 4.365713 5.186724 6.573696 9.249243 2.889303 8.618123 9.513752 5.278862 4.870762 2.459748 7.586919 3.762434 2.454162 1.398673 1.421743 0.000000 7.186174 2.121580 2.591771 2.160658 1.119560 3.095206 2.975916 4.289480 4.871930 4.395180 2.160455 5.421047 3.266972 2.890979 3.177440 6.315640 6.750133 5.617877 7.114172 5.594966 7.916871 6.944251 8.010885 0.000000 6.975072 2.493016 2.035388 2.983249 2.160968 3.236233 4.211561 5.284603 5.291430 4.449904 1.107144 6.668184 2.960076 2.158321 4.784130 6.556994 7.695181 5.270397 7.604151 7.321022 9.023231 8.694711 9.469647 3.050612 0.000000 5.250412 5.302886 4.604652 3.479262 3.941080 2.216789 4.640985 4.908152 4.161097 2.759931 3.456107 6.291515 1.093235 2.115912 5.967221 5.218437 6.988423 2.649431 6.515457 7.223474 8.378923 8.545628 9.078493 4.229445 3.919696 0.000000 7.376271 4.626037 2.714885 4.040677 3.496319 3.503332 5.445009 6.268864 5.931898 4.660463 2.243544 7.708964 2.158045 1.095790 6.353399 7.186987 8.672966 4.934031 8.419356 8.407036 10.055058 9.802557 10.567862 3.704352 2.795294 2.474439 0.000000 6.267381 3.667273 6.301904 3.416810 4.014994 4.640164 2.183665 2.734562 4.109391 4.922442 5.473985 2.741229 5.923038 6.276196 1.100738 4.964490 3.992330 6.420135 4.939074 2.480484 4.715010 3.543392 4.540165 4.273691 5.623588 6.809758 7.345312 0.000000 6.909391 3.313684 5.496974 3.078154 3.335558 4.367356 2.193564 3.162863 4.491660 4.971403 4.880978 3.453350 5.403466 5.617432 1.108888 5.623394 4.890834 6.471237 5.812906 2.973511 5.676595 4.142006 5.384154 3.126924 5.361352 6.281242 6.606285 1.785563 0.000000 6.869853 1.947641 4.646436 2.668933 2.600970 4.101817 2.158989 3.429773 4.560901 4.868395 4.022376 4.076067 5.083221 5.081354 1.097303 5.732898 5.401255 6.364696 6.084788 4.024886 6.336685 5.219501 6.267358 2.912636 4.192246 6.104626 6.085272 1.787315 1.771407 0.000000 2.451848 6.539782 6.969932 4.424881 5.593441 3.189050 4.934626 4.389220 3.009142 2.180832 5.523774 5.492795 3.583275 4.764839 6.419366 3.155700 5.525080 1.104704 4.487549 6.840500 6.867836 7.937503 7.962588 6.272239 5.432146 3.328782 5.381317 6.803847 7.088742 6.761746 0.000000 3.738373 6.334403 6.210782 4.141234 5.103084 2.698400 4.938058 4.668008 3.479117 2.189850 4.882844 5.900447 2.517433 3.769353 6.437016 4.084318 6.221814 1.099168 5.429774 7.069590 7.588379 8.265497 8.512122 5.544151 5.097043 1.854204 4.224410 7.056031 6.886473 6.766936 1.772978 0.000000 2.365958 7.049688 7.503444 4.618638 5.921329 3.384364 4.921374 4.145855 2.786412 2.184636 6.101462 5.045984 3.859617 5.210316 6.428941 2.839635 5.023791 1.101651 4.068389 6.301595 6.284304 7.312274 7.325408 6.329401 6.307508 3.420295 5.833290 6.827563 6.874156 6.997967 1.768694 1.779280 0.000000 2.563790 8.168505 9.956500 6.181803 7.694373 5.908880 5.385761 3.973537 3.479000 4.676790 8.547067 3.489343 7.193755 8.376523 6.292065 2.140299 2.207646 4.979826 1.093926 4.649370 2.723380 4.900463 4.117336 8.191261 8.535874 7.330196 9.325100 5.912141 6.870626 7.114931 4.954181 6.059249 4.557087 0.000000 6.307235 5.144029 7.336639 4.170649 4.994230 5.105202 2.869365 2.820288 4.200956 5.155266 6.493990 2.190219 6.372784 6.952649 2.378847 4.901439 3.441453 6.546372 4.658502 1.088828 3.901753 2.141447 3.424876 4.875620 6.922309 7.054484 7.980817 2.136541 2.060541 3.420855 7.166154 7.181302 6.646698 5.613771 0.000000 8.188579 0.995921 2.271018 3.331134 1.986497 4.412385 4.003866 5.411697 6.041636 5.663941 2.381747 6.489827 4.597993 3.856531 3.730864 7.380923 7.763099 6.884092 8.116898 6.668308 8.887013 7.946761 8.973708 2.406724 2.463644 5.671195 4.542580 4.573050 4.076139 2.800676 7.212701 6.891699 7.777417 9.140302 6.010717 0.000000 4.913440 8.837121 10.997444 7.169029 8.571163 7.311519 6.000665 4.700879 4.935577 6.334619 9.727554 3.480987 8.716019 9.787905 6.393036 4.040275 2.177186 6.993942 2.680647 3.911425 1.096168 3.431095 2.170653 8.889085 9.817121 9.006906 10.811076 5.730505 6.752673 7.334286 7.161434 8.027327 6.582617 2.462987 4.996927 9.831610 0.000000 8.803460 3.348734 0.992810 4.092327 2.733118 4.497747 5.246892 6.508512 6.779161 5.911710 2.029086 7.770573 3.828774 2.645554 5.495487 8.205885 9.026895 6.756324 9.194082 8.043382 10.267875 9.399532 10.442673 2.458124 2.868228 4.607389 2.724455 6.555966 5.503216 4.954522 7.293742 6.330695 7.613617 10.228481 7.330018 2.850407 11.195637 0.000000 7.505398 7.429819 9.759339 6.546112 7.422261 7.370456 5.178580 4.733129 5.939357 7.144010 8.924454 3.465388 8.699157 9.370050 4.618733 6.129498 3.916646 8.387348 5.347726 2.162872 3.423100 1.095471 2.185329 7.308266 9.288986 9.293990 10.402820 3.959067 4.336387 5.559914 8.930100 9.153653 8.270956 5.977116 2.451721 8.286900 4.339106 9.753834 0.000000 7.000198 9.018975 11.381407 7.769915 8.938572 8.289136 6.407963 5.460704 6.253359 7.646608 10.322831 3.984317 9.708098 10.603406 6.255298 5.841434 3.455025 8.613781 4.645646 3.445252 2.171354 2.189971 1.095173 9.037362 10.539768 10.153953 11.656133 5.462293 6.304426 7.218738 8.969260 9.550031 8.297755 4.816003 4.322884 9.965044 2.511600 11.480292 2.522551 0.000000 0.4523399 0.1776363 0.1327122 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= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 13020 LenP2D= 41783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.26D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 256 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1020.92337071209 -1021.01377429607 -0.090403583978 -1021.23394063035 -0.220166334282 -1021.25824753919 -0.024306908839 -1021.28159517167 -0.023347632480 -1021.28496553103 -0.003370359361 -1021.28505858430 -0.000093053269 -1021.28509079401 -0.000032209713 -1021.28509317335 -0.000002379335 -1021.28522818327 -0.000135009922 -1021.28523866341 -0.000010480136 -1021.28523588498 0.000002778426 -1021.28523910205 -0.000003217076 -1021.28523918164 -0.000000079581 -1021.28523918237 -0.000000000731 -1021.28523918246 -0.000000000090 -1021.28523918246 0.000000000000 -1021.28523918248 -0.000000000019 -1021.28523918 18 1.017426802669e+03 -6.131827626558e+03 2.219219772516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.65879337e-02 -3.23903077e-01 8.52430093e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 9 8 8 6 6 6 6 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 -0.014139681 0.058973934 -0.015300786 0.003096928 -0.011317659 -0.022712129 -0.025518874 -0.020122545 0.002097873 -0.005759769 0.001786822 0.000021922 -0.000082847 0.006858255 -0.002553380 -0.007993252 -0.001058212 0.003920880 0.004298076 -0.001116008 0.001967174 0.006176709 -0.007013415 0.001474372 0.004864214 0.006629857 -0.001200361 0.004201110 0.004905456 -0.001183217 0.006332257 0.003862667 -0.004105530 -0.011785530 -0.005012645 -0.000664456 0.018827509 0.017245052 0.003011193 -0.016885791 -0.010106410 -0.000240133 -0.000648715 -0.018062510 -0.012737201 -0.002453604 -0.038414781 0.014651181 0.006011125 0.015120605 -0.004078603 -0.003746188 0.016578097 0.002254376 0.014519574 -0.017917131 0.001004295 -0.011516209 -0.004872596 0.001128640 0.000659426 0.007809557 -0.004014734 0.008228205 -0.007219001 0.004437075 0.009378206 -0.008518096 0.001449767 -0.003339842 0.004711364 0.001994203 0.009389047 0.001946280 0.006907166 -0.005621219 -0.005018051 0.000177526 -0.004566439 0.003786898 0.000829090 0.004155747 0.001142260 0.004187649 0.000269250 -0.006086924 0.004657838 0.000157027 0.005061168 0.006315589 0.001830687 0.002888527 -0.001488558 0.002585370 -0.000055299 -0.001545163 0.003602334 0.001441315 -0.001549370 -0.000357164 0.004820669 -0.001000506 0.000894103 -0.000016897 -0.000464570 -0.005954100 -0.004125176 0.000580872 0.003327106 0.003478712 -0.000686590 0.002732009 0.001731540 0.009492946 0.000291205 -0.003895715 0.002627773 0.004542002 -0.000829963 0.000335885 0.058973934 0.009938799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1021.30458248862 -1021.30460412928 -0.000021640665 -1021.30460340969 0.000000719590 -1021.30460462587 -0.000001216180 -1021.30476336679 -0.000158740916 -1021.30476971557 -0.000006348777 -1021.30476672909 0.000002986475 -1021.30477021264 -0.000003483548 -1021.30477022590 -0.000000013260 -1021.30477022677 -0.000000000873 -1021.30477022684 -0.000000000068 -1021.30477022689 -0.000000000049 -1021.30477022689 -0.000000000004 -1021.30477023 13 1.016247998790e+03 -6.080136845325e+03 2.193992326203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.272022 -18.781265 -18.762638 -9.988976 -9.968027 -9.965881 -9.930738 -9.930513 -9.928177 -9.926057 -9.925363 -9.925044 -9.924983 -9.924456 -9.918489 -9.915461 -9.912654 -9.910730 -9.909815 -9.908768 -9.907826 -9.890412 -9.874481 -1.100431 -0.954703 -0.925715 -0.813578 -0.789418 -0.758575 -0.738064 -0.725576 -0.698479 -0.677200 -0.662519 -0.658730 -0.649920 -0.596847 -0.594159 -0.577201 -0.556082 -0.545940 -0.527869 -0.512375 -0.487524 -0.472974 -0.468015 -0.460975 -0.453135 -0.431823 -0.430030 -0.420042 -0.412556 -0.401535 -0.400369 -0.391496 -0.385862 -0.376727 -0.373476 -0.369080 -0.365324 -0.360774 -0.356173 -0.347820 -0.343554 -0.339583 -0.333791 -0.322317 -0.317111 -0.303710 -0.301789 -0.299050 -0.293925 -0.282614 -0.268171 -0.264068 -0.251684 -0.236986 -0.228929 -0.221924 -0.196029 -0.190466 -0.085335 -0.077616 -0.042398 -0.028789 -0.001943 0.019903 0.037237 0.051005 0.063028 0.075867 0.084487 0.095180 0.096776 0.109834 0.114245 0.118335 0.122036 0.126096 0.129526 0.139977 0.140273 0.143798 0.149877 0.156298 0.159826 0.170092 0.174108 0.181932 0.186638 0.194907 0.201063 0.209267 0.216589 0.218285 0.221310 0.236071 0.237477 0.244952 0.246433 0.247075 0.260298 0.262676 0.271049 0.273872 0.275105 0.282938 0.289550 0.297898 0.305017 0.309720 0.317060 0.320516 0.325725 0.329988 0.334975 0.339228 0.344623 0.350879 0.352600 0.355003 0.361820 0.365658 0.370235 0.374701 0.376297 0.382369 0.384971 0.393800 0.398751 0.403119 0.410334 0.417686 0.418419 0.422299 0.433590 0.436978 0.441800 0.450951 0.456898 0.468996 0.474844 0.481732 0.486096 0.500252 0.505053 0.519033 0.526275 0.535824 0.546938 0.558084 0.565842 0.570890 0.587630 0.593070 0.598673 0.607731 0.618863 0.626776 0.636423 0.644254 0.651534 0.658518 0.679193 0.685991 0.702099 0.713028 0.714680 0.759007 0.785990 0.797304 0.822383 0.833044 0.834751 0.864441 0.876964 0.882596 0.903870 0.908730 0.916969 0.932681 0.939682 0.950950 0.958205 0.965480 0.971074 0.986931 0.992470 1.002650 1.013041 1.028845 1.031009 1.054672 1.064252 1.084870 1.114423 1.124197 1.124875 1.143316 1.155377 1.168261 1.182504 1.184591 1.206859 1.222243 1.240256 1.250693 1.268886 1.270739 1.285888 1.294149 1.351933 1.356908 1.379931 1.407508 1.420163 1.433390 1.496039 1.626082 1.751318 1.952366 22.263795 22.443641 22.471521 22.524534 22.563170 22.570198 22.581578 22.605286 22.632041 22.642602 22.657301 22.665107 22.682063 22.702200 22.730311 22.746073 22.759188 22.783517 22.791161 22.843635 41.461659 41.535893 52.999207 37.167582 29.118491 29.118169 15.955349 15.958582 15.958006 15.953200 15.953710 15.954666 15.953885 15.953301 15.955056 15.953336 15.953770 15.953629 15.954647 15.951951 15.955164 15.954287 15.955200 15.953969 15.955210 15.954196 3.667073 2.407701 2.631140 1.500241 1.503574 1.572694 1.588397 1.549161 1.624821 1.733201 1.676227 1.738609 1.426957 1.525716 1.550171 1.524983 1.790303 1.464555 1.547191 1.496381 1.762664 1.484928 1.389542 1.287681 1.697851 1.364495 1.572935 1.576907 1.408544 1.422906 1.588981 1.640538 1.363689 1.400297 1.462748 1.465244 1.392246 1.133736 1.367037 1.342309 1.304305 1.910427 1.516660 1.449813 1.118012 1.558537 1.881574 2.187369 1.754688 1.414692 1.973676 1.262972 2.136406 1.299302 1.463174 2.026396 1.311609 1.414659 1.425634 1.520447 1.446032 1.537725 1.551373 1.654169 2.047202 2.060952 1.946826 1.661204 1.552947 1.381617 1.343420 1.310251 1.444104 1.548781 1.258527 1.270861 1.452662 1.275039 1.423594 1.330031 1.122839 1.306122 1.457267 1.427623 1.668300 1.341213 1.607128 1.470584 1.537026 1.583352 1.606731 1.404427 1.298027 1.398414 1.395002 1.458873 1.640099 1.395056 1.429959 1.552597 1.459931 1.496937 1.543341 1.400311 1.521389 1.543867 1.820271 1.579740 1.707195 1.696796 1.751215 1.835633 1.822782 1.584543 1.563393 1.596572 1.755583 1.789441 1.921874 1.636197 1.813617 2.244447 1.800543 1.427573 2.440046 2.165610 1.703260 1.707559 2.058546 1.925326 1.765454 1.785431 2.062820 2.299436 1.945107 1.901585 1.919397 2.036956 2.029846 2.048039 2.139151 1.960402 1.841988 2.238961 2.244224 1.805212 1.832962 2.179379 2.225145 2.260368 1.992881 2.254203 2.626444 2.528916 2.421984 2.522914 2.548120 2.866342 2.874510 2.063903 2.214418 2.582849 2.212209 2.452427 2.412319 2.294328 2.088172 2.598253 2.493136 2.801741 2.643590 2.471991 2.570705 2.621483 3.018864 2.988694 2.908113 2.983988 2.905752 3.006708 2.854552 2.872853 2.977169 2.856645 2.885775 2.920315 2.764809 3.037866 2.843610 2.651043 2.934239 2.853642 2.789503 2.647937 2.831176 2.867342 2.788610 2.763437 2.903341 3.056998 3.067075 3.064586 2.878880 2.811463 2.903505 3.091426 3.169187 3.080891 3.018650 2.863081 2.873989 3.086076 2.911503 3.224172 2.882270 4.303994 5.065658 6.440359 57.412547 57.408114 57.405586 57.405322 57.405967 57.401620 57.413841 57.404778 57.396540 57.409770 57.402617 57.394794 57.399833 57.407112 57.390021 57.401912 57.395660 57.386088 57.393789 57.388132 105.853013 105.845487 135.434407 1.016247998790D+03 PT11783.600S 2017-10-12T15:17:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 F O O C C C C 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 -0.163971 -0.458044 -0.431975 0.164528 -0.215019 0.163126 0.186189 0.124024 -0.025489 0.108150 -0.183153 0.135725 -0.351604 -0.374334 -0.908478 0.221227 0.461647 -0.801240 -0.695126 -0.329204 -0.462590 -0.275146 -0.251570 0.212054 0.257190 0.215145 0.256842 0.262365 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13098 0.86133 1.02441 0.92005 1.42145 1.12266 1.37443 0.48872 0.36050 0.49664 1.13235 0.85947 0.94352 0.92291 1.12075 1.14125 1.17602 0.36108 0.38425 0.43001 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0.77096 0.97425 0.85539 0.91857 0.29785 0.16187 0.22687 1.17450 0.81371 0.77332 0.36885 0.96892 0.67966 0.84067 0.00743 0.02991 0.16855 1.17434 0.81381 0.75329 0.45376 0.92513 0.89869 0.78511 -0.22531 -0.19990 0.15966 1.17417 0.81426 0.72161 0.72731 0.94163 0.86470 0.93197 0.21655 0.15506 0.23897 1.17428 0.81397 0.74379 0.59102 0.92598 0.91599 0.81026 0.25644 0.19497 0.25444 1.17437 0.81395 0.75380 0.54770 0.94030 0.89092 0.78477 0.07744 0.13971 0.22108 1.17437 0.81399 0.75081 0.56899 0.91549 0.91482 0.78706 0.11281 0.17577 0.23992 1.17440 0.81412 0.75264 0.53586 0.91648 0.90398 0.78965 -0.01274 0.16691 0.22621 1.17441 0.81412 0.75377 0.54264 0.93732 0.89398 0.77601 0.13266 0.02719 0.20137 0.51013 0.28578 0.50966 0.21055 0.51785 0.25175 0.51126 0.23741 0.51145 0.23436 0.50931 0.28100 0.50153 0.15701 0.50581 0.23828 0.51659 0.26975 0.50926 0.24860 0.50945 0.22978 0.52013 0.21767 0.47615 0.15172 0.51655 0.23712 0.48633 0.17868 0.51621 0.25477 0.51596 0.25196 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 35 36 37 38 39 40 F O O C C C C 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 -0.201169 -0.471615 -0.441275 0.134111 -0.195756 0.165321 0.148149 0.149390 0.023306 0.084202 -0.207020 0.140521 -0.353620 -0.332840 -0.911347 0.174473 0.461411 -0.786219 -0.681132 -0.344052 -0.454034 -0.267503 -0.253487 0.204090 0.279788 0.230401 0.251334 0.254191 0.209689 0.341460 0.255913 0.213654 0.242134 0.260770 0.262204 0.372127 0.246334 0.334988 0.229019 0.232086 0.00000 -1.56994791e-01 -2.15869655e-01 1.07369397e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3990 -0.5487 2.7291 2.8121 -118.0133 -130.0271 -136.3247 -4.3258 -9.2881 -4.6576 10.1084 -1.9054 -8.2030 -4.3258 -9.2881 -4.6576 90.3591 -0.0465 22.6693 -1.9908 11.7461 48.6218 -13.1798 5.7364 33.3956 0.8778 -6885.9125 -2739.2862 -363.6627 -157.2419 -252.4666 -121.3773 40.7457 31.0364 38.5781 -1537.4992 -1255.1757 -503.8085 -96.0277 4.6060 -2.4348 0 -1021.3047702 4.318E-9 1.698E-5 7.5153511,-1.4166222,-6.0987289,-3.2161469,-6.9054868,-3.4627815 C01 [X(C20H17F1O2)] -0.1569948 -0.2158697 1.073694 @ -0.000000665 -0.000026065 0.000013392 0.000025305 -0.000029228 -0.000026089 0.000035242 0.000056101 -0.000014218 -0.000006123 0.000016735 0.000004561 0.000015229 0.000025379 0.000037154 0.000011308 -0.000011134 -0.000011927 -0.000014128 -0.000006575 -0.000013842 0.000000862 0.000029686 -0.000011680 0.000026437 -0.000046571 0.000015933 -0.000019068 0.000006186 -0.000004293 -0.000074475 -0.000060974 -0.000005124 -0.000002853 -0.000013874 0.000000923 -0.000015498 0.000013203 0.000003288 0.000039805 0.000018723 0.000000681 0.000001618 -0.000016076 -0.000008283 -0.000010414 0.000056688 -0.000021525 -0.000006904 0.000014419 0.000001272 0.000001176 0.000016305 0.000006546 0.000001745 -0.000014698 0.000008607 -0.000001904 0.000005017 0.000001467 0.000003858 0.000002824 0.000002829 0.000003444 0.000003891 -0.000001495 0.000002917 -0.000001772 -0.000001696 -0.000000573 -0.000002464 -0.000005549 0.000013983 -0.000003668 -0.000002914 -0.000004352 -0.000001162 0.000001118 -0.000009075 -0.000010635 -0.000000811 -0.000006018 0.000004244 0.000000697 0.000005907 0.000000890 0.000008998 0.000000354 0.000004343 0.000001221 -0.000009086 -0.000000873 0.000000434 0.000000267 -0.000008518 0.000018476 0.000000283 -0.000004120 -0.000005861 0.000002045 0.000003016 0.000000515 -0.000000975 -0.000002645 0.000003464 -0.000016927 -0.000007538 -0.000008530 -0.000000234 0.000004053 0.000000473 0.000006291 -0.000014693 0.000009505 0.000000099 -0.000000727 0.000000127 0.000001098 0.000002303 0.000002156 291.21120319999983 AuxInfo=1/0/N:18,15,23,22,21,20,13,14,19,10,7,17,6,12,16,11,8,4,9,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40FOOC3CC3C3C3C3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s7;s8;s6s9;s3s5;s8;s6;s11s13;s7;s1s9;s12;s10;s16s17;s12;s17;s20;s21s22;s5;s11;s13;s14;s15;s15;s15;s18;s18;s18;s19;s20;s2;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000187266 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H17FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.21120319999983 0 1 AuxInfo=1/0/N:18,15,23,22,21,20,13,14,19,10,7,17,6,12,16,11,8,4,9,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40FOOC3CC3C3C3C3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s7;s8;s6s9;s3s5;s8;s6;s11s13;s7;s1s9;s12;s10;s16s17;s12;s17;s20;s21s22;s5;s11;s13;s14;s15;s15;s15;s18;s18;s18;s19;s20;s2;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18164.inp" -scrdir="/scratch/" chk=000187266-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000187266 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 19 16 16 12 12 12 12 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 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 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 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 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| 0.000176 0.000053 0.127061 0.027311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.206995e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1848.5917034613 264 620 264 81 81 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 40 40 40 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 0 0 0 0 0 0 291.21120319999983 AuxInfo=1/0/N:18,15,23,22,21,20,13,14,19,10,7,17,6,12,16,11,8,4,9,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40FOOC3CC3C3C3C3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s7;s8;s6s9;s3s5;s8;s6;s11s13;s7;s1s9;s12;s10;s16s17;s12;s17;s20;s21s22;s5;s11;s13;s14;s15;s15;s15;s18;s18;s18;s19;s20;s2;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.321468 0.000000 8.504775 2.833398 0.000000 5.107386 2.517702 3.855431 0.000000 6.578900 1.476307 2.454855 1.539435 0.000000 4.318909 3.739611 4.302452 1.447919 2.546095 0.000000 4.911802 3.046469 5.042024 1.416560 2.590253 2.484709 0.000000 3.759410 4.444381 6.316707 2.474935 3.910228 2.861194 1.451550 0.000000 2.470436 5.133280 6.553192 2.832239 4.367917 2.453008 2.487037 1.452069 0.000000 2.929662 4.890910 5.702803 2.483861 3.857913 1.418394 2.893710 2.511036 1.437805 0.000000 7.027672 2.402130 1.484047 2.596949 1.547125 2.884752 3.915079 5.057995 5.145561 4.258199 0.000000 4.238016 5.508945 7.617914 3.851608 5.168996 4.320320 2.584602 1.477161 2.513986 3.822472 6.439642 0.000000 5.310742 4.210789 3.728494 2.520438 2.868418 1.478049 3.805711 4.319228 3.817233 2.520149 2.459733 5.760931 0.000000 6.561291 3.757230 2.504651 2.950698 2.535499 2.496474 4.359846 5.205101 4.945552 3.758119 1.499860 6.648293 1.361838 0.000000 6.244618 2.823931 5.300267 2.543364 2.996525 3.878483 1.524296 2.589879 3.888362 4.416099 4.504073 3.071308 5.042535 5.304526 0.000000 1.417401 6.452621 7.947839 4.258078 5.786970 3.799339 3.764940 2.464440 1.449013 2.537283 6.513638 2.821387 5.054981 6.250609 5.001854 0.000000 3.694592 6.771217 8.832384 4.995260 6.413450 5.180766 3.861509 2.525295 2.899372 4.327525 7.560926 1.446735 6.609558 7.636689 4.453588 2.421435 0.000000 2.670187 6.202186 6.565289 3.888142 5.096358 2.562877 4.417213 3.900862 2.571411 1.523678 5.141856 5.044718 2.970791 4.282932 5.939773 3.011806 5.233806 0.000000 2.365920 7.142629 8.945240 5.135697 6.646751 4.951177 4.306222 2.883577 2.499096 3.808587 7.559777 2.492142 6.292553 7.440078 5.244763 1.371054 1.437918 4.366031 0.000000 5.650993 5.737428 7.980183 4.500212 5.557091 5.247020 3.127976 2.572309 3.832332 5.008107 6.991046 1.433860 6.619190 7.353943 2.964564 4.235993 2.445832 6.305494 3.765578 0.000000 4.837850 7.897911 10.097072 6.300057 7.651528 6.578624 5.063237 3.840485 4.323285 5.744937 8.880449 2.499774 8.006203 9.013410 5.366026 3.716946 1.428322 6.595802 2.477839 2.815681 0.000000 6.432359 7.029949 9.348047 5.899495 6.937563 6.607487 4.517983 3.855389 4.974028 6.247257 8.385621 2.482189 7.988121 8.752723 4.216346 5.066348 2.822237 7.444313 4.255374 1.402917 2.430064 0.000000 6.102646 8.015928 10.333577 6.686705 7.884430 7.195496 5.336213 4.365713 5.186724 6.573696 9.249243 2.889304 8.618124 9.513753 5.278862 4.870763 2.459748 7.586919 3.762434 2.454162 1.398674 1.421743 0.000000 7.186174 2.121579 2.591771 2.160658 1.119560 3.095206 2.975915 4.289479 4.871930 4.395180 2.160455 5.421047 3.266973 2.890980 3.177439 6.315640 6.750132 5.617878 7.114172 5.594966 7.916870 6.944251 8.010885 0.000000 6.975072 2.493015 2.035389 2.983249 2.160968 3.236233 4.211561 5.284603 5.291430 4.449904 1.107144 6.668183 2.960077 2.158321 4.784130 6.556993 7.695181 5.270396 7.604151 7.321022 9.023230 8.694711 9.469647 3.050613 0.000000 5.250412 5.302885 4.604652 3.479262 3.941079 2.216788 4.640985 4.908152 4.161098 2.759931 3.456107 6.291515 1.093235 2.115912 5.967220 5.218436 6.988423 2.649431 6.515457 7.223474 8.378923 8.545628 9.078493 4.229445 3.919695 0.000000 7.376271 4.626036 2.714885 4.040678 3.496319 3.503331 5.445009 6.268864 5.931898 4.660463 2.243544 7.708963 2.158045 1.095790 6.353399 7.186987 8.672966 4.934031 8.419356 8.407036 10.055058 9.802558 10.567862 3.704352 2.795294 2.474438 0.000000 6.267381 3.667273 6.301904 3.416810 4.014994 4.640164 2.183666 2.734562 4.109391 4.922442 5.473985 2.741229 5.923038 6.276197 1.100738 4.964490 3.992330 6.420135 4.939074 2.480484 4.715009 3.543392 4.540165 4.273691 5.623588 6.809758 7.345312 0.000000 6.909391 3.313684 5.496973 3.078153 3.335557 4.367355 2.193564 3.162863 4.491660 4.971403 4.880977 3.453350 5.403465 5.617432 1.108888 5.623394 4.890834 6.471237 5.812907 2.973511 5.676595 4.142007 5.384154 3.126923 5.361351 6.281241 6.606284 1.785563 0.000000 6.869854 1.947641 4.646436 2.668933 2.600970 4.101818 2.158989 3.429773 4.560901 4.868396 4.022376 4.076066 5.083221 5.081355 1.097303 5.732898 5.401256 6.364697 6.084789 4.024887 6.336685 5.219501 6.267358 2.912636 4.192246 6.104626 6.085272 1.787315 1.771407 0.000000 2.451848 6.539781 6.969931 4.424881 5.593441 3.189050 4.934626 4.389220 3.009142 2.180832 5.523774 5.492795 3.583275 4.764839 6.419366 3.155700 5.525081 1.104704 4.487549 6.840501 6.867836 7.937503 7.962589 6.272239 5.432146 3.328782 5.381316 6.803847 7.088742 6.761746 0.000000 3.738373 6.334403 6.210782 4.141234 5.103084 2.698400 4.938059 4.668009 3.479118 2.189850 4.882844 5.900448 2.517432 3.769353 6.437016 4.084318 6.221815 1.099168 5.429775 7.069591 7.588380 8.265498 8.512123 5.544151 5.097043 1.854204 4.224409 7.056031 6.886473 6.766937 1.772978 0.000000 2.365958 7.049688 7.503444 4.618638 5.921329 3.384364 4.921374 4.145855 2.786413 2.184636 6.101463 5.045984 3.859617 5.210316 6.428941 2.839635 5.023791 1.101651 4.068390 6.301596 6.284304 7.312275 7.325409 6.329401 6.307508 3.420295 5.833290 6.827563 6.874156 6.997967 1.768694 1.779281 0.000000 2.563790 8.168505 9.956500 6.181803 7.694373 5.908881 5.385761 3.973537 3.479000 4.676790 8.547068 3.489344 7.193755 8.376524 6.292065 2.140299 2.207646 4.979826 1.093926 4.649370 2.723380 4.900464 4.117336 8.191261 8.535874 7.330196 9.325100 5.912141 6.870627 7.114931 4.954181 6.059250 4.557088 0.000000 6.307236 5.144029 7.336638 4.170649 4.994230 5.105202 2.869365 2.820288 4.200956 5.155266 6.493989 2.190219 6.372783 6.952650 2.378846 4.901439 3.441453 6.546372 4.658503 1.088829 3.901753 2.141447 3.424877 4.875619 6.922308 7.054484 7.980817 2.136541 2.060541 3.420855 7.166154 7.181302 6.646699 5.613771 0.000000 8.188580 0.995921 2.271017 3.331134 1.986498 4.412385 4.003867 5.411697 6.041637 5.663941 2.381747 6.489827 4.597994 3.856531 3.730865 7.380923 7.763099 6.884092 8.116899 6.668309 8.887013 7.946762 8.973709 2.406724 2.463645 5.671195 4.542580 4.573050 4.076138 2.800677 7.212701 6.891699 7.777418 9.140303 6.010717 0.000000 4.913440 8.837122 10.997444 7.169029 8.571163 7.311520 6.000665 4.700879 4.935577 6.334620 9.727555 3.480988 8.716019 9.787906 6.393037 4.040276 2.177186 6.993943 2.680647 3.911425 1.096169 3.431095 2.170654 8.889085 9.817121 9.006907 10.811077 5.730505 6.752674 7.334287 7.161434 8.027328 6.582617 2.462987 4.996928 9.831611 0.000000 8.803461 3.348734 0.992811 4.092327 2.733118 4.497747 5.246892 6.508513 6.779162 5.911710 2.029086 7.770573 3.828775 2.645555 5.495487 8.205886 9.026896 6.756325 9.194083 8.043383 10.267875 9.399533 10.442674 2.458125 2.868229 4.607389 2.724455 6.555966 5.503215 4.954523 7.293743 6.330695 7.613618 10.228482 7.330018 2.850407 11.195638 0.000000 7.505399 7.429820 9.759339 6.546112 7.422261 7.370456 5.178580 4.733130 5.939357 7.144010 8.924454 3.465388 8.699157 9.370051 4.618733 6.129499 3.916646 8.387349 5.347727 2.162872 3.423100 1.095471 2.185329 7.308266 9.288986 9.293990 10.402821 3.959067 4.336388 5.559914 8.930100 9.153654 8.270957 5.977117 2.451722 8.286901 4.339107 9.753834 0.000000 7.000199 9.018975 11.381407 7.769915 8.938572 8.289136 6.407963 5.460704 6.253359 7.646608 10.322831 3.984317 9.708098 10.603407 6.255298 5.841435 3.455025 8.613781 4.645646 3.445252 2.171354 2.189971 1.095173 9.037362 10.539768 10.153953 11.656133 5.462293 6.304427 7.218738 8.969260 9.550032 8.297756 4.816003 4.322884 9.965044 2.511600 11.480293 2.522551 0.000000 C20H17FO2 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 0 0 0 0 0 0 291.21120319999983 AuxInfo=1/0/N:18,15,23,22,21,20,13,14,19,10,7,17,6,12,16,11,8,4,9,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40FOOC3CC3C3C3C3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s7;s8;s6s9;s3s5;s8;s6;s11s13;s7;s1s9;s12;s10;s16s17;s12;s17;s20;s21s22;s5;s11;s13;s14;s15;s15;s15;s18;s18;s18;s19;s20;s2;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4523399 0.1776363 0.1327122 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= 14878 NPrTT= 76779 LenC2= 13020 LenP2D= 41783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.26D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 256 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1020.97274036026 -1021.04897159782 -0.076231237566 -1021.24868184810 -0.199710250276 -1021.27612773995 -0.027445891847 -1021.30084210782 -0.024714367870 -1021.30444082909 -0.003598721273 -1021.30459492612 -0.000154097034 -1021.30463349209 -0.000038565968 -1021.30463786244 -0.000004370345 -1021.30478492331 -0.000147060874 -1021.30479424358 -0.000009320266 -1021.30479115803 0.000003085553 -1021.30479481463 -0.000003656606 -1021.30479484043 -0.000000025803 -1021.30479484163 -0.000000001191 -1021.30479484169 -0.000000000063 -1021.30479484173 -0.000000000046 -1021.30479484174 -0.000000000002 -1021.30479484 18 1.016247765379e+03 -6.080136106027e+03 2.193991842345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.33D+03 2.07D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.15D+02 3.21D+00. 120 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.47D+00 8.68D-02. 120 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 4.85D-04 1.26D-03. 91 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 7.22D-08 2.69D-05. 14 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.43D-11 4.43D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 7.70D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 588 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.844 23.932 247.648 -9.367 7.851 115.769 797.957 45.426 526.759 -26.687 31.148 202.937 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6253.900S 2017-10-12T15:43:46.000+02:00 -24.27204 -18.78126 -18.76265 -9.98898 -9.96803 -9.96588 -9.93075 -9.93052 -9.92819 -9.92605 -9.92536 -9.92505 -9.92500 -9.92447 -9.91849 -9.91546 -9.91266 -9.91073 -9.90982 -9.90877 -9.90783 -9.89041 -9.87448 -1.10044 -0.95471 -0.92572 -0.81358 -0.78942 -0.75858 -0.73807 -0.72558 -0.69848 -0.67720 -0.66252 -0.65873 -0.64992 -0.59685 -0.59416 -0.57720 -0.55608 -0.54594 -0.52787 -0.51238 -0.48753 -0.47298 -0.46802 -0.46098 -0.45314 -0.43183 -0.43003 -0.42004 -0.41256 -0.40154 -0.40037 -0.39150 -0.38586 -0.37673 -0.37348 -0.36908 -0.36533 -0.36077 -0.35617 -0.34782 -0.34356 -0.33959 -0.33379 -0.32232 -0.31711 -0.30371 -0.30179 -0.29905 -0.29393 -0.28262 -0.26818 -0.26407 -0.25169 -0.23698 -0.22894 -0.22193 -0.19603 -0.19047 -0.08534 -0.07762 -0.04240 -0.02879 -0.00195 0.01990 0.03723 0.05100 0.06302 0.07587 0.08448 0.09518 0.09677 0.10983 0.11424 0.11833 0.12204 0.12609 0.12953 0.13997 0.14027 0.14380 0.14987 0.15630 0.15982 0.17008 0.17410 0.18192 0.18663 0.19490 0.20105 0.20926 0.21658 0.21828 0.22129 0.23608 0.23747 0.24495 0.24642 0.24705 0.26030 0.26264 0.27105 0.27386 0.27511 0.28292 0.28953 0.29790 0.30500 0.30969 0.31705 0.32050 0.32572 0.32997 0.33497 0.33922 0.34463 0.35085 0.35259 0.35499 0.36181 0.36565 0.37024 0.37469 0.37631 0.38235 0.38497 0.39379 0.39880 0.40311 0.41034 0.41767 0.41842 0.42231 0.43357 0.43696 0.44182 0.45095 0.45689 0.46899 0.47484 0.48172 0.48611 0.50025 0.50503 0.51902 0.52628 0.53578 0.54693 0.55807 0.56582 0.57088 0.58762 0.59304 0.59867 0.60772 0.61885 0.62676 0.63644 0.64424 0.65152 0.65851 0.67920 0.68599 0.70211 0.71302 0.71466 0.75903 0.78602 0.79731 0.82238 0.83303 0.83473 0.86444 0.87696 0.88259 0.90386 0.90873 0.91697 0.93268 0.93967 0.95094 0.95821 0.96548 0.97107 0.98694 0.99246 1.00266 1.01304 1.02885 1.03099 1.05467 1.06423 1.08483 1.11443 1.12419 1.12486 1.14330 1.15537 1.16824 1.18248 1.18458 1.20680 1.22224 1.24024 1.25069 1.26890 1.27071 1.28591 1.29414 1.35193 1.35690 1.37993 1.40750 1.42016 1.43339 1.49604 1.62607 1.75132 1.95236 22.26379 22.44364 22.47152 22.52453 22.56317 22.57020 22.58158 22.60528 22.63204 22.64260 22.65729 22.66510 22.68206 22.70220 22.73031 22.74607 22.75918 22.78352 22.79116 22.84363 41.46166 41.53589 52.99919 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 35 36 37 38 39 40 F O O C C C C 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 -0.201135 -0.471654 -0.441289 0.133830 -0.195781 0.165380 0.148356 0.149628 0.023411 0.083861 -0.206927 0.140577 -0.353526 -0.332897 -0.911352 0.174412 0.461102 -0.786130 -0.681088 -0.344049 -0.453949 -0.267472 -0.253482 0.204101 0.279757 0.230381 0.251331 0.254196 0.209669 0.341450 0.255943 0.213661 0.242145 0.260772 0.262227 0.372135 0.246323 0.334987 0.229010 0.232086 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 17 18 19 20 21 22 23 F O O C C C C C C C C C C C C C C C C C C C C -0.201135 -0.099519 -0.106302 0.133830 0.008320 0.165380 0.148356 0.149628 0.023411 0.083861 0.072830 0.140577 -0.123145 -0.081566 -0.106037 0.174412 0.461102 -0.074381 -0.420316 -0.081822 -0.207626 -0.038462 -0.021395 0.00000 1.83140993e-01 -2.49517803e-01 -1.06226888e+00 3.93844398e+02 2.39316390e+01 2.47647735e+02 -9.36672418e+00 7.85074003e+00 1.15769107e+02 -6.7820 -0.0005 0.0004 0.0008 1.4843 5.9039 20.3802 24.2438 50.4247 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4923 23.9944 50.3943 63.8136 89.8564 125.9816 160.9907 178.7479 197.9872 231.7714 256.9281 262.9203 291.1791 296.0150 303.3003 310.7189 326.7591 359.6445 368.0193 383.1014 386.0865 411.1329 416.5007 445.1389 468.4994 477.3574 487.1435 521.9228 525.3477 540.7095 552.2631 571.0676 577.7832 616.4972 628.7128 635.7813 644.2972 679.0602 720.7843 753.5295 763.7916 780.6157 795.0580 805.8482 836.4094 854.3499 871.9688 894.5779 912.9500 934.8532 960.8525 963.1181 975.8980 989.3086 1017.5189 1032.1383 1034.2731 1040.2662 1046.2498 1054.0727 1066.9361 1093.9690 1114.9442 1133.0515 1155.0900 1171.9831 1180.1325 1192.8063 1212.9954 1235.0568 1247.8720 1257.8675 1277.8497 1300.6896 1316.9126 1330.1877 1350.4193 1357.3242 1364.1837 1383.2708 1393.1213 1401.6810 1409.1047 1413.2297 1421.5071 1440.9046 1466.0360 1474.3262 1485.5025 1494.6414 1503.6826 1514.5381 1558.1122 1562.5733 1616.0564 1628.8048 1644.8532 2867.3193 2967.7871 3006.7506 3013.7970 3073.0583 3085.6945 3119.5528 3124.7017 3125.4802 3136.2974 3137.7086 3160.4884 3164.9364 3165.4904 3212.4671 3483.7898 3533.6221 3.8519 4.5359 3.6008 4.7012 3.8491 4.8822 4.3230 1.1968 5.0419 4.8402 4.8822 5.3598 4.4338 1.7507 4.5832 2.4221 5.6358 1.5761 2.2392 3.7946 3.7335 7.0782 3.0579 5.0900 4.8898 3.4065 3.6935 3.3825 1.2725 3.2365 4.3420 4.6972 4.5750 5.2843 3.7362 4.0533 5.0131 3.6076 3.2424 3.8559 1.4161 3.3303 2.6759 4.3900 5.2680 1.3953 4.3017 1.6425 4.0178 4.2539 1.4293 1.3568 3.0328 1.3750 4.3150 2.5126 2.0247 1.5714 2.2596 1.9363 1.7348 2.7090 2.0804 2.9070 1.7610 1.3014 1.1352 1.2177 1.7793 1.2295 1.3277 1.9988 3.3258 2.3811 1.5820 3.4538 2.3291 1.9580 1.4208 3.8347 4.6488 2.4430 1.3353 1.2166 2.5870 2.7411 1.2432 1.6647 1.4411 1.2875 1.5314 1.8862 7.0355 4.9104 6.2249 8.0233 7.9440 1.0804 1.0489 1.0410 1.0831 1.0846 1.0944 1.0975 1.0983 1.0864 1.0863 1.0910 1.0989 1.0931 1.0969 1.0919 1.0650 1.0658 0.0009 0.0015 0.0054 0.0113 0.0183 0.0457 0.0660 0.0225 0.1164 0.1532 0.1899 0.2183 0.2215 0.0904 0.2484 0.1378 0.3545 0.1201 0.1787 0.3281 0.3279 0.7049 0.3125 0.5942 0.6323 0.4574 0.5164 0.5429 0.2069 0.5575 0.7802 0.9025 0.8998 1.1833 0.8701 0.9653 1.2261 0.9801 0.9925 1.2900 0.4867 1.1957 0.9966 1.6797 2.1714 0.6001 1.9270 0.7744 1.9730 2.1904 0.7775 0.7415 1.7018 0.7929 2.6322 1.5770 1.2761 1.0019 1.4573 1.2675 1.1636 1.9102 1.5237 2.1988 1.3843 1.0532 0.9315 1.0207 1.5425 1.1050 1.2182 1.8633 3.1997 2.3735 1.6165 3.6006 2.5025 2.1253 1.5579 4.3231 5.3158 2.8280 1.5621 1.4316 3.0800 3.3531 1.5743 2.1319 1.8736 1.6946 2.0401 2.5491 10.0634 7.0640 9.5785 12.5413 12.6632 5.2336 5.4429 5.5447 5.7965 6.0349 6.1397 6.2926 6.3184 6.2526 6.2955 6.3287 6.4673 6.4512 6.4758 6.6391 7.6157 7.8406 1.2762 1.4860 0.7328 1.0048 0.2085 1.1517 2.9288 0.6926 3.2598 0.2892 2.9580 0.1609 2.6676 0.2220 2.3398 1.3824 0.1131 43.2826 18.1133 3.4224 4.0203 3.8166 12.0412 4.4764 0.7496 0.8837 2.3766 13.8147 162.6972 5.5155 3.5424 3.2564 10.2418 6.4223 5.1001 2.2541 11.7862 13.3286 19.1433 7.2284 44.3066 6.0034 35.4156 20.0595 7.5705 21.4720 10.0320 24.8862 154.4465 15.0040 5.0567 7.1086 53.9689 2.8788 47.2303 14.4316 12.3717 5.0012 2.6050 13.1184 2.2011 18.4007 10.7112 24.0446 21.5877 9.6433 1.3722 4.1792 7.6390 19.6746 49.2822 9.7744 6.1089 33.8057 1.3572 13.3634 9.6511 3.8293 76.6542 21.2546 16.0409 12.7523 21.8184 8.6797 1.8614 15.2725 7.0036 11.8393 8.3935 21.6252 20.3194 8.9984 2.5673 15.5886 0.2838 38.6487 12.7087 51.1769 30.1141 19.5470 11.9393 22.5875 14.1027 19.1127 8.1438 2.5246 1.2423 15.3556 42.1262 3.4883 31.2947 9.3679 25.9907 6.0336 9 8 8 6 6 6 6 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 -0.05 0.02 -0.04 0.00 0.12 0.18 -0.01 -0.05 -0.16 0.00 0.00 0.04 -0.02 -0.01 0.05 0.00 0.00 0.03 0.00 0.01 0.05 0.00 0.01 0.03 0.00 0.01 0.05 0.01 0.01 0.09 0.02 -0.02 -0.11 0.01 0.00 0.00 -0.02 -0.03 -0.08 -0.02 -0.06 -0.17 0.01 0.01 0.07 -0.02 0.00 0.00 0.00 0.00 -0.03 0.05 0.02 0.22 -0.02 0.00 -0.04 0.03 0.00 -0.01 0.00 -0.01 -0.07 0.04 -0.01 -0.04 0.02 -0.01 -0.07 -0.08 -0.14 0.11 0.11 0.03 -0.13 -0.06 -0.06 -0.13 -0.04 -0.10 -0.28 0.00 0.01 0.05 0.04 -0.01 0.08 0.00 0.03 0.10 -0.21 -0.05 0.25 0.18 0.06 0.50 0.21 0.07 0.03 -0.03 0.00 -0.09 0.05 0.00 0.01 -0.02 0.06 0.16 -0.01 -0.02 -0.09 -0.11 -0.12 -0.16 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