Gaussian 09 GINC-KIMIK2063 CBGUSER 000291898 EM64L-G09RevD.01 10-Apr-2018 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 144.1284 0 1 AuxInfo=1/0/N:12,10,11,9,7,8,6,4,5,3,1,2/CRV:7.3,9.3/rA:32CCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4s5;s1;s2;s3;s4;s5;s6;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19986.inp" -scrdir="/scratch/" chk=000291898.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 000291898 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 7 3 5 8 9 13 6 10 14 6 11 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.5569 1.534 1.5439 1.5012 1.5366 1.5075 1.4988 1.5033 1.1014 1.5304 1.5248 1.119 1.3519 1.4826 1.483 1.0976 1.0965 1.0977 1.0976 1.0963 1.098 1.0992 1.0966 1.0972 1.0958 1.0965 1.0949 1.0995 1.0978 1.0994 1.0982 1.0995 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 1 1 3 3 5 1 1 2 2 9 1 1 1 6 6 10 2 2 6 4 4 5 1 1 1 15 15 16 2 2 2 18 18 19 3 3 3 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 6 6 6 30 30 31 1 1 1 1 1 2 2 2 2 2 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 7 4 7 7 5 8 5 8 8 9 13 9 13 13 6 10 14 10 14 14 6 11 11 5 12 12 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 106.6514 123.8612 120.7719 118.899 115.1691 105.3102 124.3329 116.4516 120.2747 117.573 124.6271 114.7258 122.3565 115.2401 110.8378 103.9401 113.9717 108.2602 114.0284 107.8454 108.4845 111.2637 120.6478 128.0885 112.6092 119.6266 127.7564 111.2973 112.4027 110.7398 107.0797 107.8151 107.2775 110.8752 112.1601 110.9888 107.5614 107.7579 107.2948 112.4208 110.9693 110.6261 107.5719 107.0281 108.0237 110.8968 111.7357 111.2638 107.2505 107.9974 107.5033 110.8673 112.3727 111.0476 107.5145 107.3267 107.4845 112.2958 110.9379 111.3338 107.3878 107.3376 107.3035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 4 4 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 4 4 4 5 5 8 8 1 1 3 3 8 8 1 1 1 3 3 3 5 5 5 1 1 1 2 2 2 13 13 13 1 1 10 10 14 14 1 1 1 6 6 6 14 14 14 2 2 11 11 2 2 2 6 6 6 4 4 4 5 5 5 1 1 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 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 5 8 5 8 9 13 9 13 6 10 14 6 10 14 6 10 14 15 16 17 15 16 17 15 16 17 9 13 9 13 6 11 6 11 6 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 5 12 5 12 5 12 24 25 26 24 25 26 24 25 26 4 12 4 12 27 28 29 27 28 29 30 31 32 30 31 32 4.333 -135.8543 141.6623 1.475 18.971 161.525 -134.4195 8.1344 -4.6658 -129.3822 109.8151 59.4618 -65.2546 173.9427 -146.2132 89.0704 -31.7323 -74.6702 45.4397 165.4132 -145.6816 -25.5716 94.4018 59.4828 179.5928 -60.4338 -21.8761 -161.7141 130.8823 -8.9557 -2.2754 177.6446 -65.3784 114.5416 141.1069 -38.9731 -155.0542 -34.7891 85.2149 -83.3548 36.9104 156.9143 69.1074 -170.6274 -50.6235 -37.0565 83.4662 -156.646 37.7899 158.3126 -81.7996 179.166 -60.3113 59.5765 3.5217 -177.4176 128.2017 -52.7376 -111.2542 67.8065 -49.7196 69.88 -169.9493 -168.8561 -49.2564 70.9143 70.9577 -169.4427 -49.2719 -0.7968 -179.764 179.2906 0.3234 -51.8565 -172.201 67.3663 128.0488 7.7043 -112.7284 -170.709 69.1115 -50.3163 8.1943 -111.9853 128.5869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6185 LenP2D= 21506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.08D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00278 0.00668 0.00773 0.00828 0.00920 0.00985 0.01117 0.01511 0.01613 0.01836 0.02153 0.02279 0.03963 0.04381 0.04523 0.05354 0.05478 0.05636 0.05660 0.05680 0.05708 0.05765 0.05776 0.05838 0.06703 0.07130 0.07163 0.07351 0.07362 0.09215 0.09575 0.12472 0.13258 0.15913 0.15993 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16029 0.16103 0.16401 0.17402 0.17846 0.18689 0.21135 0.21967 0.23002 0.24944 0.25377 0.27587 0.28086 0.28806 0.30144 0.31251 0.31721 0.32178 0.32380 0.32947 0.33526 0.33721 0.33741 0.33757 0.33795 0.33820 0.33889 0.33922 0.33937 0.33950 0.33965 0.33986 0.34040 0.34068 0.34094 0.34131 0.34201 0.34268 0.34285 0.35647 0.36219 0.53036 RFO step: Lambda=-2.58421557D-07. 1 2 3 0.00198333 0.00000398 0.00000000 0.00000379 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.94195 2.92911 2.92361 2.87570 2.94789 2.86463 2.87565 2.87812 2.08166 2.90474 2.92770 2.10892 2.58786 2.85332 2.85064 2.09329 2.08897 2.09363 2.09213 2.08870 2.09244 2.08568 2.09130 2.09223 2.08972 2.08404 2.09022 2.09528 2.08523 2.09289 2.08526 2.09467 2.09568 1.86382 2.15234 2.08758 2.07058 2.02667 1.83480 2.17356 1.99599 2.09671 2.07643 2.22124 1.94020 2.17129 1.95291 1.96075 1.82388 2.00903 1.87046 2.01868 1.87598 1.85774 1.94885 2.10406 2.22950 1.94453 2.10114 2.23707 1.94368 1.95543 1.93484 1.87966 1.87735 1.86919 1.94230 1.94190 1.94752 1.87054 1.87898 1.87910 1.95153 1.94298 1.92408 1.88561 1.88079 1.87603 1.92676 1.95039 1.93944 1.88332 1.87554 1.88571 1.93754 1.96032 1.94405 1.88040 1.85837 1.87864 1.96206 1.94832 1.93610 1.87690 1.87955 1.85600 0.09207 -2.39791 2.50888 0.01891 0.33303 2.84259 -2.32909 0.18047 -0.12284 -2.35626 1.86465 1.00990 -1.22352 2.99739 -2.59951 1.45025 -0.61202 -1.37909 0.72745 2.81452 -2.62726 -0.52071 1.56635 0.97740 3.08394 -1.11218 -0.40290 -2.85534 2.23875 -0.21370 -0.02176 3.08065 -1.12326 1.97915 2.51204 -0.66873 -2.74898 -0.66421 1.43494 -1.49323 0.59154 2.69069 1.12575 -3.07267 -0.97353 -0.76329 1.34768 -2.85515 0.56656 2.67753 -1.52531 3.01638 -1.15584 0.92451 0.11562 -3.05521 2.34314 -0.82769 -1.86795 1.24441 -0.99329 1.10283 -3.07251 -3.12496 -1.02884 1.07900 1.07610 -3.11097 -1.00313 -0.05991 3.11377 3.12435 0.01484 -1.05056 3.12607 1.01716 2.04499 -0.06157 -2.17048 -3.05292 1.11932 -0.94726 0.05405 -2.05690 2.15971 0.00000 -0.00003 -0.00012 0.00003 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00004 0.00005 0.00000 -0.00007 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00006 -0.00006 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00004 -0.00005 0.00002 0.00003 0.00004 -0.00004 -0.00007 -0.00003 0.00006 0.00004 0.00005 -0.00002 -0.00001 -0.00004 0.00002 0.00003 0.00003 -0.00002 -0.00004 -0.00002 0.00004 0.00001 0.00003 -0.00003 -0.00002 -0.00003 0.00004 0.00004 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00023 -0.00019 -0.00028 0.00010 -0.00001 0.00002 0.00023 0.00033 -0.00007 -0.00011 0.00006 -0.00009 0.00005 0.00013 0.00018 0.00010 0.00006 0.00011 0.00010 0.00014 0.00006 -0.00002 0.00005 0.00014 0.00013 0.00025 0.00011 0.00009 0.00006 0.00008 0.00004 0.00006 0.00014 0.00014 0.00018 -0.00018 -0.00022 0.00011 -0.00004 -0.00005 0.00005 0.00013 -0.00007 -0.00043 0.00046 -0.00005 0.00019 -0.00006 0.00003 0.00004 -0.00002 -0.00028 0.00013 0.00011 -0.00004 0.00022 -0.00020 -0.00003 0.00003 0.00000 -0.00006 -0.00011 -0.00010 0.00020 0.00007 0.00001 0.00018 -0.00030 -0.00021 -0.00006 0.00012 0.00029 -0.00018 -0.00020 -0.00028 0.00027 0.00029 0.00014 -0.00018 0.00004 -0.00020 0.00005 0.00013 0.00017 -0.00012 -0.00018 0.00003 0.00019 -0.00003 0.00014 -0.00009 -0.00009 -0.00019 0.00018 0.00026 -0.00005 -0.00035 -0.00010 0.00023 0.00048 -0.00028 -0.00030 0.00036 0.00034 0.00042 0.00073 0.00058 0.00057 0.00088 0.00072 -0.00014 0.00017 0.00002 -0.00274 -0.00259 -0.00272 -0.00279 -0.00264 -0.00277 -0.00209 -0.00195 -0.00208 0.00046 0.00034 0.00067 0.00055 0.00014 -0.00048 0.00018 -0.00044 -0.00009 -0.00071 0.00014 -0.00002 0.00001 0.00016 0.00000 0.00003 0.00042 0.00026 0.00028 0.00165 0.00174 0.00160 0.00133 0.00141 0.00127 0.00153 0.00161 0.00147 -0.00037 0.00000 -0.00049 -0.00012 -0.00042 -0.00005 0.00408 0.00404 0.00415 0.00424 0.00420 0.00432 0.00416 0.00412 0.00423 0.00015 -0.00026 0.00081 0.00040 -0.00282 -0.00285 -0.00292 -0.00354 -0.00357 -0.00363 -0.00056 -0.00066 -0.00042 -0.00012 -0.00022 0.00003 0.00012 0.00005 -0.00013 0.00006 0.00004 0.00003 -0.00006 -0.00012 0.00006 0.00001 0.00021 0.00006 -0.00008 0.00002 -0.00006 -0.00010 -0.00008 -0.00005 -0.00008 -0.00008 -0.00012 -0.00004 -0.00008 -0.00008 -0.00006 -0.00010 -0.00012 -0.00002 -0.00005 -0.00010 -0.00006 -0.00005 -0.00008 -0.00004 0.00007 0.00004 -0.00023 0.00013 -0.00003 0.00032 -0.00020 -0.00009 0.00004 0.00024 -0.00054 -0.00014 0.00022 0.00013 0.00003 0.00001 0.00009 0.00006 0.00002 -0.00020 -0.00001 0.00009 -0.00010 -0.00001 0.00005 -0.00005 -0.00006 -0.00004 0.00002 0.00006 0.00001 0.00002 -0.00012 0.00004 -0.00014 0.00007 0.00013 0.00003 -0.00005 -0.00035 0.00006 0.00019 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0.00037 -0.00053 0.00110 0.00098 0.00097 0.00117 0.00106 0.00105 0.00085 0.00073 0.00072 0.00215 0.00219 0.00202 0.00190 0.00195 0.00177 0.00252 0.00256 0.00239 -0.00007 0.00041 -0.00011 0.00037 -0.00024 0.00024 0.00466 0.00457 0.00468 0.00472 0.00463 0.00475 0.00471 0.00462 0.00474 0.00003 -0.00050 0.00099 0.00046 -0.00394 -0.00404 -0.00407 -0.00498 -0.00508 -0.00512 -0.00039 -0.00056 -0.00025 0.00018 0.00002 0.00032 2.94184 2.92898 2.92320 2.87586 2.94792 2.86469 2.87582 2.87833 2.08165 2.90464 2.92797 2.10890 2.58783 2.85347 2.85075 2.09329 2.08896 2.09370 2.09216 2.08875 2.09239 2.08563 2.09127 2.09229 2.08978 2.08420 2.09020 2.09535 2.08524 2.09287 2.08524 2.09468 2.09573 1.86392 2.15259 2.08744 2.07013 2.02691 1.83473 2.17383 1.99584 2.09675 2.07640 2.22104 1.94012 2.17111 1.95332 1.96082 1.82393 2.00908 1.87053 2.01846 1.87614 1.85766 1.94880 2.10437 2.22920 1.94450 2.10123 2.23703 1.94356 1.95528 1.93476 1.87992 1.87742 1.86923 1.94235 1.94164 1.94717 1.87055 1.87924 1.87942 1.95131 1.94242 1.92385 1.88607 1.88113 1.87629 1.92657 1.95042 1.93918 1.88333 1.87576 1.88593 1.93740 1.96011 1.94396 1.88066 1.85838 1.87884 1.96192 1.94814 1.93584 1.87721 1.87988 1.85599 0.09200 -2.39819 2.50965 0.01946 0.33260 2.84184 -2.32880 0.18045 -0.12276 -2.35598 1.86496 1.01008 -1.22313 2.99781 -2.60021 1.44976 -0.61249 -1.38314 0.72355 2.81051 -2.63124 -0.52455 1.56241 0.97420 3.08090 -1.11533 -0.40272 -2.85567 2.23865 -0.21430 -0.02173 3.07979 -1.12315 1.97837 2.51241 -0.66926 -2.74788 -0.66323 1.43591 -1.49205 0.59260 2.69174 1.12660 -3.07194 -0.97280 -0.76114 1.34988 -2.85313 0.56846 2.67948 -1.52353 3.01889 -1.15328 0.92690 0.11555 -3.05479 2.34303 -0.82732 -1.86819 1.24465 -0.98863 1.10739 -3.06783 -3.12024 -1.02421 1.08375 1.08081 -3.10635 -0.99839 -0.05987 3.11327 3.12534 0.01530 -1.05449 3.12204 1.01309 2.04001 -0.06665 -2.17560 -3.05331 1.11876 -0.94751 0.05423 -2.05688 2.16003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000023 0.008839 0.001983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.656496e-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 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 7 3 5 8 9 13 6 10 14 6 11 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.5568 1.55 1.5471 1.5218 1.56 1.5159 1.5217 1.523 1.1016 1.5371 1.5493 1.116 1.3694 1.5099 1.5085 1.1077 1.1054 1.1079 1.1071 1.1053 1.1073 1.1037 1.1067 1.1072 1.1058 1.1028 1.1061 1.1088 1.1035 1.1075 1.1035 1.1084 1.109 -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 = -0.0001|-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 = 0.0001|-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 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 2 2 3 3 4 1 1 3 3 5 1 1 2 2 9 1 1 1 6 6 10 2 2 6 4 4 5 1 1 1 15 15 16 2 2 2 18 18 19 3 3 3 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 6 6 6 30 30 31 1 1 1 1 1 2 2 2 2 2 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 7 4 7 7 5 8 5 8 8 9 13 9 13 13 6 10 14 10 14 14 6 11 11 5 12 12 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 106.7893 123.3199 119.6094 118.6354 116.1195 105.1262 124.5356 114.3618 120.1325 118.9704 127.2675 111.1652 124.406 111.8937 112.3425 104.5004 115.109 107.1693 115.662 107.486 106.4408 111.6606 120.5539 127.741 111.4135 120.3867 128.1748 111.3649 112.0377 110.8581 107.6967 107.5641 107.0969 111.2855 111.2628 111.5845 107.1738 107.6578 107.6644 111.8146 111.3244 110.2415 108.0373 107.7613 107.4886 110.3952 111.7492 111.1219 107.9061 107.4607 108.0431 111.0127 112.318 111.386 107.7388 106.4767 107.6382 112.4179 111.6305 110.9305 107.5385 107.6905 106.3411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 4 7 7 4 4 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 4 4 4 5 5 8 8 1 1 3 3 8 8 1 1 1 3 3 3 5 5 5 1 1 1 2 2 2 13 13 13 1 1 10 10 14 14 1 1 1 6 6 6 14 14 14 2 2 11 11 2 2 2 6 6 6 4 4 4 5 5 1 1 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 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 5 8 5 8 9 13 9 13 6 10 14 6 10 14 6 10 14 15 16 17 15 16 17 15 16 17 9 13 9 13 6 11 6 11 6 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 5 12 5 12 5 12 24 25 26 24 25 26 24 25 26 4 12 4 12 27 28 29 27 28 29 30 31 32 30 31 5.2749 -137.3901 143.7483 1.0832 19.081 162.8685 -133.4472 10.3403 -7.0382 -135.0038 106.8367 57.863 -70.1027 171.7378 -148.941 83.0934 -35.0662 -79.0162 41.68 161.2601 -150.5308 -29.8346 89.7455 56.0006 176.6969 -63.723 -23.0843 -163.5992 128.271 -12.2439 -1.2468 176.5084 -64.3581 113.3972 143.9294 -38.3153 -157.5047 -38.0563 82.2158 -85.5556 33.8928 154.165 64.5005 -176.0511 -55.7789 -43.733 77.2166 -163.5881 32.4614 153.4111 -87.3936 172.8256 -66.2248 52.9705 6.6247 -175.0504 134.2521 -47.423 -107.0257 71.2992 -56.9112 63.1873 -176.042 -179.047 -58.9484 61.8223 61.6559 -178.2456 -57.4749 -3.4323 178.4058 179.0122 0.8504 -60.1925 179.1109 58.2791 117.1691 -3.5275 -124.3593 -174.9192 64.1324 -54.2738 3.0969 -117.8514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1284 AuxInfo=1/0/N:12,10,11,9,7,8,6,4,5,3,1,2/CRV:7.3,9.3/rA:32CCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4s5;s1;s2;s3;s4;s5;s6;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.556893 0.000000 1.533980 1.536553 0.000000 1.543905 2.486987 2.675837 0.000000 2.436373 1.507501 2.587886 2.400038 0.000000 2.421577 2.361821 3.038057 1.530359 1.351850 0.000000 1.501225 2.698544 2.613915 2.570750 3.781992 3.730197 0.000000 2.702341 1.498836 2.632422 3.799894 2.571150 3.633485 3.238863 0.000000 2.689572 2.663348 1.503314 3.207280 3.054343 3.309852 3.902379 3.876816 0.000000 2.573223 3.689562 3.291351 1.524778 3.574972 2.562667 3.402383 5.104895 3.268605 0.000000 3.855093 2.597970 3.696797 3.847629 1.482632 2.549217 5.144713 3.082431 3.932745 4.930714 0.000000 3.835616 3.810494 4.432544 2.604834 2.545957 1.483004 5.057455 4.997963 4.396540 3.121984 3.174517 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.17424 0.81406 0.72545 0.44756 0.88403 0.85302 0.87729 -0.06660 -0.01256 -0.01908 1.17422 0.81397 0.72618 0.49142 0.88072 0.84898 0.89998 -0.03418 -0.05339 0.08574 1.17424 0.81414 0.72631 0.56996 0.90706 0.89569 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0.51396 0.26469 0.51162 0.25590 0.51385 0.26436 0.51213 0.25547 0.51246 0.26002 0.1008 -0.0666 -0.0662 0.1377 -73.8353 -74.8536 -76.4222 0.1003 -0.1320 -0.6486 1.2017 0.1834 -1.3851 0.1003 -0.1320 -0.6486 -0.3367 -5.0216 -3.0667 1.6841 -1.1793 0.2869 0.4974 -0.7025 -0.4818 -0.5897 -1136.5838 -1084.7575 -551.3421 -0.5083 -21.5233 -8.7880 -3.8597 -23.0474 -3.4256 -372.8050 -288.0482 -268.5413 -1.0203 -11.8386 3.9571 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 0 144.1284 AuxInfo=1/0/N:12,10,11,9,7,8,6,4,5,3,1,2/CRV:7.3,9.3/rA:32CCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4s5;s1;s2;s3;s4;s5;s6;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.556812 0.000000 1.550019 1.559958 0.000000 1.547108 2.491714 2.676896 0.000000 2.439930 1.515899 2.585017 2.403153 0.000000 2.438682 2.388679 3.029079 1.537122 1.369436 0.000000 1.521753 2.709637 2.641794 2.604272 3.812389 3.786188 0.000000 2.724964 1.521728 2.670666 3.835946 2.616912 3.706798 3.255564 0.000000 2.753401 2.727286 1.523035 3.266941 3.093638 3.331622 3.966033 3.937075 0.000000 2.613042 3.767166 3.364573 1.549271 3.659726 2.612582 3.411239 5.194222 3.430127 0.000000 3.883917 2.627712 3.707363 3.878193 1.509911 2.585820 5.199952 3.141689 3.960725 5.046936 0.000000 3.878571 3.862435 4.431315 2.642742 2.589300 1.508493 5.147507 5.104825 4.400717 3.164159 3.226043 0.000000 2.202042 2.220012 1.101569 3.586243 3.521231 4.081911 2.702984 2.761483 2.192861 4.210812 4.513594 5.515806 0.000000 2.158318 3.112930 3.574792 1.115994 3.030091 2.153847 2.665248 4.189946 4.351816 2.150435 4.431827 2.980594 4.354905 0.000000 2.184260 3.158515 3.532359 2.860871 4.063481 3.966572 1.107723 3.488258 4.879006 3.842618 5.400190 5.217165 3.681358 2.481563 0.000000 2.190913 2.923144 2.767882 3.560007 4.289611 4.559039 1.105435 3.033282 4.189668 4.377954 5.524148 6.004418 2.396043 3.712701 1.787033 0.000000 2.178017 3.604951 3.159215 2.911057 4.592380 4.322860 1.107901 4.310348 4.222682 3.200396 6.047031 5.553174 3.183145 2.967453 1.787510 1.780319 0.000000 3.609474 2.182775 3.161495 4.643067 2.951153 4.238738 4.290479 1.107110 4.143148 5.945815 2.962457 5.528186 3.204474 5.111195 4.591376 3.992825 5.304520 0.000000 2.914483 2.181109 2.809748 4.287772 3.550220 4.493599 2.981788 1.105292 4.204451 5.520224 4.209348 5.960929 2.479269 4.604476 3.309273 2.404443 3.985055 1.780448 0.000000 3.201957 2.186647 3.568861 4.062432 2.894179 3.871694 3.551703 1.107274 4.852409 5.551153 3.316129 5.147448 3.753345 4.141913 3.429804 3.451881 4.656642 1.787580 1.786187 0.000000 2.998665 2.898813 2.187942 2.994996 2.690149 2.699753 4.409073 4.267845 1.103696 3.109021 3.475622 3.505587 3.113076 4.101746 5.173280 4.836457 4.689249 4.455240 4.767497 5.035340 0.000000 3.197576 3.601545 2.184080 3.623527 4.039733 4.014384 4.166016 4.815461 1.106670 3.337778 5.017382 4.978074 2.597952 4.681436 5.162922 4.415462 4.131677 5.118486 4.917706 5.725106 1.788647 0.000000 3.626461 3.222483 2.170771 4.279110 3.604412 4.128170 4.776518 4.139124 1.107161 4.528638 4.108262 5.149674 2.499457 5.346777 5.698833 4.799248 5.115480 4.062243 4.385295 5.146748 1.785912 1.785202 0.000000 2.857532 4.276373 3.712681 2.194814 4.481562 3.553505 3.155494 5.577036 3.952027 1.105832 5.939676 4.207810 4.333163 2.496263 3.604922 4.113509 2.607648 6.426402 5.701822 5.934956 3.892233 3.646502 5.051406 0.000000 2.924450 3.868089 3.135829 2.209678 3.757198 2.896202 3.914943 5.356958 2.736728 1.102826 5.018987 3.427515 3.986069 3.091393 4.561438 4.718656 3.706111 5.958812 5.680740 5.894633 2.385084 2.486996 3.793301 1.785778 0.000000 3.562833 4.586709 4.372973 2.204249 4.176345 2.909402 4.336996 6.011671 4.320846 1.106094 5.443267 2.914965 5.277181 2.479324 4.579290 5.363228 4.120547 6.743871 6.440157 6.246642 3.787861 4.246808 5.384917 1.783348 1.787544 0.000000 4.270360 2.933314 3.670538 4.468831 2.170215 3.287342 5.621672 3.381625 3.657970 5.477650 1.108776 3.956141 4.370165 5.193253 5.997924 5.809442 6.429920 2.918787 4.345764 3.828060 3.266613 4.746264 3.516668 6.357007 5.235860 5.967619 0.000000 4.614601 3.563499 4.561415 4.258226 2.182397 2.768621 5.973291 4.192554 4.610026 5.288620 1.103456 2.845180 5.463107 4.743112 6.102287 6.425637 6.750248 4.049075 5.269164 4.240985 3.900924 5.601519 4.806505 6.278913 5.273120 5.469992 1.786769 0.000000 4.307678 2.925372 4.248819 4.480023 2.173930 3.327193 5.417368 2.896031 4.774339 5.814274 1.107509 4.020918 4.891981 4.848017 5.471209 5.623908 6.380990 2.604897 3.990537 2.801043 4.445437 5.847685 4.865818 6.622782 5.905999 6.236047 1.775538 1.784599 0.000000 4.614797 4.246079 4.976724 3.580546 2.776862 2.182387 5.944542 5.320098 4.876380 4.216743 2.850140 1.103474 6.047099 3.920665 5.995038 6.706435 6.465461 5.552852 6.290585 5.312970 3.929310 5.587965 5.439750 5.276134 4.356427 3.996083 3.574811 2.136258 3.615447 0.000000 4.277681 4.450767 4.665637 2.981390 3.300606 2.176452 5.568443 5.829518 4.312252 2.944645 3.959079 1.108450 5.761110 3.484370 5.781559 6.450082 5.794626 6.230011 6.612158 6.019194 3.323138 4.703086 5.084090 4.022074 2.979903 2.528006 4.474134 3.565425 4.886779 1.784236 0.000000 4.287413 4.469475 5.138532 2.901946 3.322497 2.168096 5.329864 5.614936 5.291120 3.394614 4.020755 1.108987 6.182686 2.822753 5.194541 6.276635 5.684480 6.162631 6.431362 5.477346 4.473680 5.790740 6.119260 4.302196 3.937439 2.912701 4.884501 3.617879 4.630753 1.786402 1.774888 0.000000 1.0145948 0.9624294 0.7063917 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= 158 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6176 LenP2D= 21383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.13D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -468.211378094246 -468.328947820107 -0.117569725861 -468.562793674970 -0.233845854863 -468.562713448983 0.000080225987 -468.565032398420 -0.002318949437 -468.565371620492 -0.000339222072 -468.565387180390 -0.000015559898 -468.565387626015 -0.000000445625 -468.565531174402 -0.000143548387 -468.565531524360 -0.000000349958 -468.565531508942 0.000000015418 -468.565531536808 -0.000000027866 -468.565531537420 -0.000000000612 -468.565531537712 -0.000000000293 -468.565531537768 -0.000000000056 -468.565531538 15 4.665175602057e+02 -2.620705101103e+03 9.184615949629e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.96424372e-02 -2.61934683e-02 -2.60593375e-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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002589330 -0.003389811 -0.004041015 -0.001548240 0.003356377 -0.005045402 0.001936329 0.002862208 0.008468553 -0.002662225 -0.010620310 -0.001422363 -0.012033128 0.002927877 -0.000457971 -0.000163226 0.009853332 -0.003840998 -0.004397830 -0.001477754 -0.003691210 -0.003167065 -0.004635035 -0.003705447 0.005067557 0.000764325 0.007159694 0.002521122 0.006853945 0.003353238 0.006005242 -0.007380433 0.002622348 0.009529849 -0.001953397 0.002143455 -0.000077789 -0.000681633 -0.005583902 -0.001745740 0.000276455 0.002840595 0.001605500 0.000422775 -0.006638997 -0.005522571 -0.002160811 0.001472108 -0.001285848 0.006416634 0.000613452 -0.000871336 -0.005957602 0.002656561 -0.005661848 0.001541458 0.000165861 0.001619883 -0.002379498 -0.005559744 0.001837639 -0.001493566 -0.000194840 -0.002164332 0.005152708 0.003615133 -0.002014102 -0.004374021 0.005025130 -0.004214852 0.005094669 -0.001617818 0.000145158 -0.000091629 0.002973895 0.005778012 0.004432702 -0.001766322 -0.001819352 -0.003387748 0.003781880 0.003858441 -0.000376730 0.000168642 -0.001297241 -0.005160992 -0.002800884 0.002531361 -0.002712192 0.000523372 0.003688974 0.004525133 0.003206539 0.001932327 0.003752565 -0.004423539 0.012033128 0.004129190 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -468.571822682365 -468.571872192806 -0.000049510440 -468.571872148855 0.000000043950 -468.571872246005 -0.000000097150 -468.571872247038 -0.000000001033 -468.571872247595 -0.000000000557 -468.571872247626 -0.000000000031 -468.571872247633 -0.000000000007 -468.571872248 8 4.659457708856e+02 -2.602532724796e+03 9.097253939940e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 402653184 MDV= 319602211 LenX= 319602211 LenY= 319576170 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= 12880 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 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 -9.896627 -9.896157 -9.894117 -9.892140 -9.887915 -9.885916 -9.882207 -9.881517 -9.878286 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0.860042 0.901283 0.915336 0.919686 0.948741 0.963418 0.973149 1.018791 1.039274 1.053000 1.056987 1.064604 1.074057 1.096395 1.108479 1.122834 1.137500 1.145878 1.148935 1.164949 1.173037 1.192962 1.195893 1.208338 1.231055 1.252823 1.291569 1.318343 1.334299 1.349726 1.373860 1.472175 22.400464 22.552267 22.599936 22.607317 22.633671 22.647035 22.655272 22.683219 22.694693 22.711777 22.726180 22.820046 15.956895 15.957524 15.957804 15.957624 15.954948 15.955451 15.956085 15.955945 15.956449 15.956520 15.956819 15.956843 1.375753 1.459895 1.386063 1.364820 1.393809 1.411480 1.301919 1.411281 1.471560 1.369575 1.259651 1.222118 1.015973 1.006830 1.086092 1.141523 1.034515 1.038441 0.999649 0.994859 1.007347 0.987350 1.038322 1.028118 1.134336 1.078088 1.164415 1.236519 1.369419 1.317721 1.397222 1.292106 1.399676 1.297531 1.459165 1.059429 1.072491 1.124214 1.267839 1.056970 1.008122 0.988893 1.073711 1.115046 1.152030 0.965066 1.038535 0.923874 1.217029 0.956984 1.030145 1.030957 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.322589 0.166352 -0.271099 -0.223045 0.210678 0.196049 -0.823152 -0.811667 -0.755755 -0.752497 -0.831432 -0.841318 0.230161 0.202097 0.216326 0.212141 0.215106 0.215959 0.212699 0.219345 0.224996 0.214115 0.212926 0.217663 0.237826 0.215867 0.231536 0.221349 0.232485 0.221791 0.232391 0.227518 0.00000 -9.88592 -9.88221 -9.88152 -9.87829 -9.87821 -9.87522 -9.87335 -0.80059 -0.71254 -0.68540 -0.64835 -0.63482 -0.63339 -0.61447 -0.58243 -0.53879 -0.49076 -0.45609 -0.43495 -0.41317 -0.38747 -0.38185 -0.36713 -0.36513 -0.36131 -0.35336 -0.34764 -0.34479 -0.33915 -0.33650 -0.33557 -0.32626 -0.32090 -0.31060 -0.30555 -0.28188 -0.27583 -0.26112 -0.23019 -0.20943 -0.17101 0.00144 0.07959 0.08697 0.09614 0.10405 0.10736 0.11099 0.12255 0.12813 0.13435 0.13717 0.14200 0.14309 0.14634 0.15327 0.15642 0.16187 0.16793 0.17753 0.18149 0.18315 0.18905 0.19398 0.20091 0.20636 0.21348 0.21637 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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 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 -9.89663 -9.89616 -9.89412 -9.89214 -9.88792 -9.88592 -9.88221 -9.88152 -9.87829 -9.87821 -9.87522 -9.87335 -0.80059 -0.71254 -0.68540 -0.64835 -0.63482 -0.63339 -0.61447 -0.58243 -0.53879 -0.49076 -0.45609 -0.43495 -0.41317 -0.38747 -0.38185 -0.36713 -0.36513 -0.36131 -0.35336 -0.34764 -0.34479 -0.33915 -0.33650 -0.33557 -0.32626 -0.32090 -0.31060 -0.30555 -0.28188 -0.27583 -0.26112 -0.23019 -0.20943 -0.17101 0.00144 0.07959 0.08697 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.17428 0.81406 0.72477 0.46810 0.87801 0.85053 0.86947 -0.05235 -0.02561 -0.00415 1.17427 0.81398 0.72466 0.51401 0.87392 0.84572 0.88868 -0.01961 -0.05983 0.08498 1.17429 0.81414 0.72484 0.57849 0.90263 0.88941 0.83181 0.14184 0.15462 0.02645 1.17434 0.81400 0.72255 0.62228 0.85330 0.86697 0.89902 0.07498 0.03867 0.12860 1.17442 0.81387 0.74892 0.41856 0.88039 0.90135 0.78586 -0.06112 -0.07860 0.20157 1.17443 0.81392 0.74699 0.43492 0.88037 0.89379 0.78806 -0.08199 -0.05153 0.21389 1.17424 0.81428 0.72461 0.72931 0.89607 0.91479 0.90360 0.20450 0.22973 0.21598 1.17423 0.81429 0.72326 0.73137 0.90572 0.89911 0.91192 0.22056 0.19505 0.23257 1.17423 0.81431 0.72397 0.71305 0.92246 0.91394 0.87746 0.21663 0.22262 0.18007 1.17424 0.81431 0.72278 0.71524 0.91641 0.87921 0.91036 0.22310 0.18241 0.22408 1.17419 0.81428 0.72146 0.72632 0.92141 0.89380 0.91637 0.23755 0.19323 0.23401 1.17419 0.81430 0.72149 0.72474 0.88677 0.92845 0.91704 0.17619 0.25786 0.23482 0.51649 0.26623 0.51276 0.29277 0.51017 0.27636 0.51155 0.28088 0.50997 0.27690 0.51062 0.27231 0.51126 0.28070 0.51008 0.27082 0.50943 0.26121 0.51053 0.27735 0.51073 0.27792 0.51154 0.27444 0.51378 0.24262 0.51218 0.27304 0.50785 0.26111 0.51192 0.26833 0.50910 0.25940 0.51174 0.26687 0.50862 0.26120 0.50833 0.26720 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.302895 0.159214 -0.238524 -0.194696 0.214784 0.187154 -0.807111 -0.808072 -0.758730 -0.762150 -0.832614 -0.835826 0.217285 0.194469 0.213469 0.207566 0.213120 0.217068 0.208038 0.219097 0.229356 0.212123 0.211346 0.214013 0.243595 0.214778 0.231041 0.219757 0.231503 0.221398 0.230178 0.224474 0.00000 2.63263856e-02 -1.57893503e-02 -3.12151900e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0669 -0.0401 -0.0793 0.1113 -73.8044 -74.7344 -76.5822 0.2990 0.1051 -0.7323 1.2359 0.3059 -1.5419 0.2990 0.1051 -0.7323 -0.0460 -4.9519 -2.2152 1.2453 -1.0935 0.0878 -0.4482 -0.1346 -0.6101 -0.6198 -1161.5612 -1115.6374 -557.8047 -2.8624 -28.1060 -11.9960 -0.7728 -29.5561 -1.0945 -382.8326 -296.0785 -276.0745 -1.0346 -11.7338 2.8179 0 -468.5718722 4.964E-9 4.611E-5 0.9188931,0.2274621,-1.1463551,0.2223074,0.0781628,-0.5444531 C01 [X(C12H20)] 0.0263264 -0.0157894 -0.0312152 @ 0.000169592 0.000015184 -0.000039355 -0.000037939 0.000048233 -0.000077057 -0.000004104 0.000028425 0.000042892 -0.000105129 -0.000157340 -0.000000825 -0.000032153 0.000064617 -0.000026845 -0.000028191 0.000001084 -0.000004074 -0.000096330 -0.000008826 -0.000029041 -0.000012596 -0.000119497 -0.000037263 0.000106705 0.000030447 0.000106631 0.000040884 0.000091980 0.000031877 0.000091877 -0.000057201 0.000041625 0.000098742 -0.000033488 0.000045977 -0.000011689 0.000031087 -0.000034801 0.000014267 0.000003205 0.000003546 0.000031734 0.000008723 0.000005903 0.000015796 -0.000012572 0.000012019 -0.000006287 0.000005771 0.000014673 -0.000004833 0.000004759 0.000021684 -0.000002339 0.000028489 0.000010921 0.000039152 0.000022082 0.000028740 -0.000010904 0.000011129 -0.000047490 -0.000056965 -0.000011204 -0.000044880 -0.000020881 -0.000028407 -0.000020572 -0.000037500 -0.000012535 -0.000005817 -0.000008921 -0.000024122 0.000047453 -0.000010830 -0.000020884 -0.000037130 -0.000017593 0.000014147 0.000012892 0.000005252 0.000033874 -0.000015558 -0.000021854 0.000008141 0.000002517 -0.000032037 -0.000012178 -0.000002299 -0.000027268 0.000019473 0.000002687 -0.000027658 0.000027402 -0.000009031 144.1284 AuxInfo=1/0/N:12,10,11,9,7,8,6,4,5,3,1,2/CRV:7.3,9.3/rA:32CCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4s5;s1;s2;s3;s4;s5;s6;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000291898 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:12,10,11,9,7,8,6,4,5,3,1,2/CRV:7.3,9.3/rA:32CCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4s5;s1;s2;s3;s4;s5;s6;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20549.inp" -scrdir="/scratch/" chk=000291898-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 000291898 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000334 0.000082 0.045099 0.015961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.393638e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 758.2897224920 160 368 160 46 46 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 32 32 32 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 0 144.1284 AuxInfo=1/0/N:12,10,11,9,7,8,6,4,5,3,1,2/CRV:7.3,9.3/rA:32CCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4s5;s1;s2;s3;s4;s5;s6;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.556811 0.000000 1.550018 1.559957 0.000000 1.547108 2.491714 2.676896 0.000000 2.439929 1.515899 2.585016 2.403153 0.000000 2.438682 2.388679 3.029079 1.537122 1.369436 0.000000 1.521753 2.709636 2.641794 2.604272 3.812388 3.786187 0.000000 2.724964 1.521729 2.670665 3.835946 2.616911 3.706798 3.255563 0.000000 2.753401 2.727286 1.523035 3.266941 3.093638 3.331622 3.966033 3.937075 0.000000 2.613042 3.767166 3.364574 1.549271 3.659726 2.612582 3.411239 5.194222 3.430128 0.000000 3.883917 2.627712 3.707363 3.878192 1.509911 2.585820 5.199951 3.141689 3.960725 5.046936 0.000000 3.878570 3.862435 4.431314 2.642742 2.589300 1.508493 5.147507 5.104824 4.400717 3.164159 3.226042 0.000000 2.202042 2.220012 1.101569 3.586243 3.521231 4.081911 2.702984 2.761483 2.192862 4.210813 4.513594 5.515806 0.000000 2.158319 3.112930 3.574792 1.115995 3.030091 2.153847 2.665248 4.189947 4.351817 2.150436 4.431826 2.980593 4.354905 0.000000 2.184260 3.158514 3.532358 2.860871 4.063480 3.966572 1.107722 3.488258 4.879006 3.842619 5.400189 5.217165 3.681357 2.481563 0.000000 2.190912 2.923144 2.767882 3.560006 4.289611 4.559039 1.105435 3.033282 4.189667 4.377954 5.524148 6.004417 2.396042 3.712701 1.787033 0.000000 2.178017 3.604951 3.159214 2.911056 4.592379 4.322859 1.107901 4.310348 4.222682 3.200396 6.047031 5.553173 3.183145 2.967453 1.787510 1.780319 0.000000 3.609474 2.182775 3.161495 4.643067 2.951153 4.238738 4.290478 1.107109 4.143147 5.945815 2.962458 5.528186 3.204473 5.111195 4.591375 3.992825 5.304519 0.000000 2.914484 2.181109 2.809747 4.287773 3.550220 4.493600 2.981788 1.105292 4.204451 5.520225 4.209348 5.960929 2.479269 4.604477 3.309273 2.404443 3.985055 1.780448 0.000000 3.201957 2.186647 3.568861 4.062432 2.894179 3.871694 3.551703 1.107274 4.852409 5.551154 3.316129 5.147448 3.753344 4.141913 3.429804 3.451882 4.656641 1.787580 1.786187 0.000000 2.998665 2.898813 2.187942 2.994997 2.690149 2.699754 4.409073 4.267845 1.103697 3.109022 3.475621 3.505587 3.113076 4.101747 5.173280 4.836457 4.689249 4.455239 4.767498 5.035340 0.000000 3.197576 3.601545 2.184080 3.623526 4.039733 4.014384 4.166016 4.815461 1.106670 3.337778 5.017382 4.978074 2.597952 4.681437 5.162921 4.415461 4.131677 5.118486 4.917706 5.725106 1.788647 0.000000 3.626461 3.222483 2.170771 4.279109 3.604412 4.128170 4.776518 4.139123 1.107160 4.528638 4.108262 5.149673 2.499457 5.346777 5.698832 4.799248 5.115479 4.062243 4.385295 5.146748 1.785911 1.785202 0.000000 2.857532 4.276373 3.712680 2.194813 4.481562 3.553505 3.155494 5.577036 3.952027 1.105832 5.939675 4.207810 4.333164 2.496263 3.604922 4.113508 2.607648 6.426402 5.701822 5.934956 3.892233 3.646502 5.051406 0.000000 2.924450 3.868089 3.135829 2.209677 3.757198 2.896202 3.914943 5.356958 2.736729 1.102826 5.018988 3.427515 3.986069 3.091394 4.561438 4.718655 3.706110 5.958812 5.680740 5.894633 2.385085 2.486996 3.793301 1.785778 0.000000 3.562833 4.586708 4.372973 2.204249 4.176344 2.909402 4.336996 6.011671 4.320847 1.106095 5.443267 2.914965 5.277182 2.479324 4.579290 5.363227 4.120548 6.743871 6.440157 6.246643 3.787862 4.246808 5.384917 1.783348 1.787544 0.000000 4.270360 2.933314 3.670538 4.468831 2.170216 3.287342 5.621672 3.381625 3.657969 5.477651 1.108777 3.956141 4.370165 5.193253 5.997924 5.809442 6.429919 2.918788 4.345764 3.828060 3.266613 4.746263 3.516668 6.357007 5.235860 5.967619 0.000000 4.614601 3.563500 4.561415 4.258226 2.182397 2.768621 5.973291 4.192555 4.610027 5.288620 1.103456 2.845180 5.463107 4.743113 6.102287 6.425637 6.750248 4.049075 5.269165 4.240985 3.900924 5.601519 4.806505 6.278913 5.273120 5.469992 1.786769 0.000000 4.307679 2.925373 4.248819 4.480023 2.173931 3.327194 5.417368 2.896031 4.774339 5.814274 1.107509 4.020918 4.891981 4.848018 5.471209 5.623909 6.380990 2.604898 3.990538 2.801043 4.445437 5.847685 4.865818 6.622783 5.906000 6.236047 1.775538 1.784599 0.000000 4.614796 4.246079 4.976724 3.580546 2.776862 2.182387 5.944541 5.320098 4.876381 4.216744 2.850140 1.103474 6.047099 3.920664 5.995038 6.706435 6.465460 5.552852 6.290586 5.312970 3.929310 5.587965 5.439750 5.276134 4.356427 3.996083 3.574812 2.136258 3.615447 0.000000 4.277681 4.450766 4.665637 2.981390 3.300606 2.176452 5.568443 5.829518 4.312252 2.944645 3.959079 1.108450 5.761110 3.484371 5.781559 6.450082 5.794626 6.230011 6.612158 6.019194 3.323138 4.703085 5.084089 4.022074 2.979904 2.528006 4.474133 3.565425 4.886779 1.784235 0.000000 4.287413 4.469475 5.138532 2.901947 3.322497 2.168096 5.329864 5.614936 5.291121 3.394615 4.020754 1.108987 6.182687 2.822753 5.194541 6.276634 5.684480 6.162631 6.431363 5.477346 4.473681 5.790740 6.119260 4.302197 3.937440 2.912701 4.884501 3.617879 4.630753 1.786402 1.774889 0.000000 C12H20 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 0 144.1284 AuxInfo=1/0/N:12,10,11,9,7,8,6,4,5,3,1,2/CRV:7.3,9.3/rA:32CCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4s5;s1;s2;s3;s4;s5;s6;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0145949 0.9624295 0.7063917 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= 6328 NPrTT= 31188 LenC2= 6176 LenP2D= 21383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.13D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -468.240064416752 -468.350163144435 -0.110098727682 -468.569689154220 -0.219526009785 -468.569055114441 0.000634039779 -468.571422981947 -0.002367867506 -468.571700076092 -0.000277094146 -468.571715282521 -0.000015206428 -468.571820250096 -0.000104967575 -468.571820473978 -0.000000223882 -468.571820564476 -0.000000090499 -468.571820621376 -0.000000056899 -468.571820624784 -0.000000003408 -468.571820625134 -0.000000000350 -468.571820625159 -0.000000000025 -468.571820625152 0.000000000007 -468.571820625 15 4.659459261110e+02 -2.602532876680e+03 9.097254074515e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 402653184 MDV= 319601939 LenX= 319601939 LenY= 319575898 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049449. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.30D-15 1.01D-09 XBig12= 1.53D+02 6.20D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.30D-15 1.01D-09 XBig12= 2.75D+01 1.97D+00. 96 vectors produced by pass 2 Test12= 5.30D-15 1.01D-09 XBig12= 3.08D-02 1.70D-02. 96 vectors produced by pass 3 Test12= 5.30D-15 1.01D-09 XBig12= 5.09D-06 1.53D-04. 39 vectors produced by pass 4 Test12= 5.30D-15 1.01D-09 XBig12= 2.91D-10 1.39D-06. 3 vectors produced by pass 5 Test12= 5.30D-15 1.01D-09 XBig12= 1.60D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.178 5.808 135.737 2.181 3.227 108.907 208.581 22.057 229.786 11.850 11.191 182.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1556.200S 2018-04-10T16:30:13.000+02:00 -9.89664 -9.89615 -9.89411 -9.89215 -9.88791 -9.88591 -9.88221 -9.88151 -9.87829 -9.87822 -9.87522 -9.87335 -0.80059 -0.71254 -0.68540 -0.64835 -0.63482 -0.63339 -0.61447 -0.58243 -0.53879 -0.49076 -0.45609 -0.43494 -0.41318 -0.38747 -0.38184 -0.36712 -0.36513 -0.36131 -0.35336 -0.34765 -0.34478 -0.33915 -0.33650 -0.33557 -0.32627 -0.32089 -0.31060 -0.30555 -0.28188 -0.27583 -0.26112 -0.23020 -0.20944 -0.17101 0.00145 0.07959 0.08697 0.09615 0.10405 0.10735 0.11099 0.12255 0.12813 0.13435 0.13717 0.14200 0.14308 0.14634 0.15328 0.15641 0.16187 0.16792 0.17752 0.18148 0.18316 0.18906 0.19398 0.20090 0.20635 0.21349 0.21637 0.22380 0.23279 0.24762 0.25443 0.26512 0.26973 0.27904 0.28642 0.29552 0.29994 0.30936 0.31418 0.32298 0.32893 0.33876 0.34514 0.36526 0.37133 0.39617 0.39932 0.41004 0.41618 0.43723 0.44016 0.44749 0.45925 0.47200 0.49918 0.50705 0.51443 0.53926 0.55210 0.57118 0.57554 0.59026 0.60714 0.61080 0.63400 0.64773 0.70650 0.76153 0.79129 0.80027 0.86005 0.90128 0.91535 0.91969 0.94875 0.96342 0.97315 1.01878 1.03928 1.05300 1.05698 1.06459 1.07405 1.09640 1.10848 1.12283 1.13750 1.14588 1.14894 1.16495 1.17304 1.19295 1.19591 1.20834 1.23105 1.25282 1.29159 1.31834 1.33428 1.34972 1.37386 1.47217 22.40046 22.55227 22.59993 22.60731 22.63367 22.64703 22.65527 22.68321 22.69469 22.71177 22.72618 22.82005 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.302895 0.158927 -0.238407 -0.194721 0.214896 0.187273 -0.807144 -0.807880 -0.758795 -0.762045 -0.832631 -0.835809 0.217277 0.194459 0.213464 0.207558 0.213104 0.217050 0.208027 0.219087 0.229356 0.212122 0.211349 0.213966 0.243564 0.214754 0.231030 0.219757 0.231471 0.221402 0.230181 0.224464 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.302895 0.158927 -0.021131 -0.000262 0.214896 0.187273 -0.173018 -0.163716 -0.105968 -0.089761 -0.150373 -0.159762 0.00000 -2.16547554e-02 1.78905914e-02 -3.33435820e-02 1.30177549e+02 5.80767718e+00 1.35737022e+02 2.18050872e+00 3.22737599e+00 1.08907081e+02 -18.8737 -13.6462 -0.0007 -0.0006 -0.0005 16.6360 101.5535 121.3052 132.5384 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 101.4404 121.2988 132.5318 150.0843 153.3535 164.0329 177.0629 186.9860 206.6682 221.0175 227.6901 243.4953 258.3491 279.5391 302.2051 337.3058 353.4180 460.1888 487.9410 504.1726 532.0085 558.9022 611.6339 657.4055 703.8311 715.6758 778.0261 841.0498 914.1837 947.8229 958.9278 990.3197 1019.6471 1025.5288 1044.2136 1052.7672 1067.0926 1068.7523 1083.9127 1092.4942 1106.4226 1129.5779 1139.2934 1165.8289 1204.6443 1238.9200 1299.8269 1307.5726 1321.3916 1334.7004 1380.4299 1384.5886 1385.9252 1391.9718 1394.8218 1403.9427 1421.1546 1460.2287 1461.6309 1463.4306 1465.1729 1470.2993 1472.9736 1473.4285 1474.4343 1480.5554 1482.7952 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