Gaussian 09 GINC-KIMIK2028 CBGUSER 000208832 EM64L-G09RevD.01 13-Nov-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 299.0679999999998 0 1 AuxInfo=1/0/N:11,12,20,8,9,10,7,16,19,18,14,17,15,13,2,1,6,5,4,3/E:(1,2)(4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:40ClClOO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s8;s9;s4s6;s13;s3s14;s14;s1s15;s2s16;s17s18;s3;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s12;s12;s12;s16;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28015.inp" -scrdir="/scratch/" chk=000208832.chk nprocshared=4 mem=7GB #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 000208832 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 18 19 20 20 20 17 18 15 20 13 7 8 9 10 13 29 10 21 22 11 23 24 12 25 26 27 28 30 31 32 33 34 35 14 15 16 17 18 36 19 19 37 38 39 40 1.7105 1.7198 1.3602 1.4517 1.2212 1.4966 1.5011 1.5015 1.4832 1.3927 1.0144 1.5471 1.1128 1.108 1.5296 1.113 1.1116 1.5276 1.114 1.112 1.1179 1.1095 1.0945 1.0989 1.0961 1.1025 1.0968 1.0945 1.4976 1.402 1.4098 1.4293 1.3875 1.0931 1.3839 1.4067 1.0935 1.099 1.0931 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 7 7 8 10 10 13 5 5 5 10 10 21 5 5 5 11 11 23 5 5 5 12 12 25 6 6 6 7 7 27 8 8 8 30 30 31 9 9 9 33 33 34 4 4 6 13 13 15 3 3 14 14 14 18 1 1 15 2 2 16 17 17 18 3 3 3 38 38 39 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 8 9 9 13 29 29 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 7 27 28 27 28 28 30 31 32 31 32 32 33 34 35 34 35 35 6 14 14 15 16 16 14 17 17 18 36 36 15 19 19 16 19 19 18 37 37 38 39 40 39 40 40 120.3089 111.5039 111.8928 111.609 120.6936 117.4748 121.2254 106.1519 112.4315 112.5409 109.6226 110.1165 106.004 109.941 108.2385 112.8162 108.8709 110.0726 106.7684 110.9151 107.5435 112.4579 109.0892 109.9798 106.687 111.1205 109.2526 109.2767 109.4544 110.7839 106.8473 111.065 110.85 112.0297 107.977 107.9112 106.8089 112.5674 111.2394 110.9741 106.6807 107.2621 107.8661 121.8263 124.2844 113.8869 124.1751 116.4644 119.3315 129.29 111.3078 119.3728 120.0384 119.667 120.2931 118.9431 119.8939 121.1628 119.5457 118.7142 121.7402 118.343 121.0191 120.6375 110.7276 110.089 101.045 112.1361 111.1043 111.22 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 15 15 15 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 13 29 29 29 10 10 29 29 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 4 4 6 6 13 13 16 16 13 13 15 15 3 3 14 14 14 14 36 36 1 1 15 15 2 2 16 16 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 14 17 38 39 40 10 21 22 10 21 22 11 23 24 11 23 24 12 25 26 12 25 26 7 27 28 7 27 28 4 14 4 14 6 27 28 6 27 28 6 27 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 15 16 15 16 3 17 3 17 18 36 18 36 1 19 1 19 2 19 2 19 18 37 18 37 17 37 17 37 10.6296 -171.3925 54.9477 -69.6203 172.7303 124.8157 -115.3298 4.2926 -109.3876 10.467 130.0894 -160.4321 -41.6279 76.2884 73.6145 -167.5812 -49.665 66.56 -174.2306 -57.0665 -167.7009 -48.4915 68.6726 -81.4103 39.4607 156.0361 89.7713 -149.3577 -32.7823 -4.4508 176.086 -175.2988 5.238 167.2629 46.5108 -71.059 45.594 -75.1581 167.2722 -70.6571 168.5908 51.0211 170.0214 49.9811 -69.2232 51.6063 -68.4339 172.3617 -65.1058 174.8539 55.6496 -62.8957 56.7752 176.8745 178.8278 -61.5012 58.5981 62.1398 -178.1892 -58.0899 -73.4685 104.5538 105.9795 -75.9983 -2.8828 179.279 179.148 1.3099 -179.1351 0.4281 -1.0119 178.5512 1.1127 -179.0626 179.3169 -0.8584 -179.741 0.231 0.6986 -179.3294 179.9026 0.1409 0.0796 -179.6821 -179.7915 -0.0288 0.2363 179.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 240 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= 14196 NPrTT= 69856 LenC2= 11723 LenP2D= 36132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.28D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00209 0.00330 0.00392 0.00409 0.00469 0.00553 0.00700 0.00957 0.01120 0.01546 0.01583 0.01703 0.01836 0.01951 0.02007 0.02052 0.02096 0.02142 0.02163 0.02191 0.03233 0.04124 0.04131 0.04274 0.04635 0.04835 0.05291 0.05418 0.05452 0.05479 0.05500 0.05627 0.05683 0.05775 0.08930 0.09296 0.09327 0.09484 0.10170 0.10694 0.12513 0.12807 0.12898 0.13201 0.14931 0.15788 0.15955 0.15986 0.16000 0.16004 0.16015 0.16039 0.16097 0.16267 0.16333 0.16585 0.18295 0.20085 0.21001 0.21567 0.22199 0.22455 0.22671 0.23616 0.24170 0.24825 0.24963 0.25061 0.25081 0.25778 0.26158 0.26654 0.27574 0.28516 0.29573 0.29865 0.31843 0.32068 0.32182 0.32262 0.32331 0.32454 0.32534 0.32689 0.32863 0.32949 0.33171 0.33423 0.33782 0.33825 0.33890 0.34033 0.34130 0.34217 0.34281 0.34354 0.34389 0.34476 0.34569 0.34855 0.36612 0.38269 0.40325 0.40608 0.43834 0.44653 0.45230 0.46533 0.47046 0.51021 0.52353 0.86907 0.93304 RFO step: Lambda=-8.93337067D-08. 1 2 3 0.00150664 0.00000105 0.00000000 0.00000039 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.42177 3.44307 2.61349 2.78407 2.40656 2.79935 2.80874 2.80938 2.78950 2.61529 1.92973 2.93671 2.09632 2.09560 2.91333 2.09087 2.11754 2.91200 2.08789 2.11802 2.08326 2.08583 2.09003 2.08658 2.08729 2.08825 2.08800 2.08987 2.85947 2.70418 2.69118 2.69942 2.64573 2.06717 2.65060 2.66105 2.06467 2.08042 2.09128 2.07902 2.13837 1.99854 1.98238 1.98800 2.11771 2.09018 2.07530 1.93556 1.94122 1.93077 1.88562 1.90488 1.86367 1.97765 1.87481 1.94977 1.88894 1.90785 1.85981 1.97776 1.88083 1.93569 1.89668 1.90620 1.86260 1.96581 1.89337 1.90182 1.89267 1.91942 1.88909 1.92344 1.92132 1.95765 1.89883 1.87527 1.88569 1.95895 1.92481 1.91772 1.89085 1.87798 1.89170 2.12931 2.14644 2.00660 2.16376 2.02673 2.08613 2.23223 1.99699 2.05390 2.10291 2.08636 2.09233 2.07716 2.06156 2.14436 2.08588 2.07877 2.11839 2.06017 2.10256 2.12043 1.92712 1.93536 1.81837 1.91780 1.94443 1.91906 -0.31290 2.81598 1.41117 -0.71875 -2.78248 2.06901 -2.11531 -0.04718 -1.88890 0.20997 2.27810 -2.71443 -0.62905 1.40455 1.24612 -2.95169 -0.91809 1.11087 -3.07312 -1.04031 -2.84203 -0.74283 1.28998 -1.40022 0.69503 2.74809 1.74162 -2.44631 -0.39325 -0.06254 3.03643 3.07881 -0.10541 3.06721 0.97156 -1.09104 0.93559 -1.16006 3.06053 -1.08461 3.10292 1.04032 3.06220 0.96770 -1.13251 0.98493 -1.10957 3.07341 -1.03408 -3.12858 1.05439 -1.07439 1.03566 3.11992 3.11862 -1.05451 1.02975 1.09292 -3.08021 -0.99595 -0.82712 2.19071 2.35757 -0.90779 -0.17487 2.97980 3.09446 -0.03406 -3.00377 0.07722 0.01989 3.10088 0.01818 -3.10677 -3.13474 0.02349 3.12941 0.00691 0.04862 -3.07388 -3.12274 0.01171 0.00235 3.13680 -3.14053 0.00829 -0.01795 3.13086 -0.00002 -0.00001 0.00004 0.00001 0.00005 0.00002 0.00002 0.00007 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00004 -0.00001 -0.00003 0.00005 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 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-0.00159 -0.00131 -0.00118 -0.00135 -0.00139 -0.00126 -0.00142 -0.00044 -0.00036 -0.00048 -0.00052 -0.00043 -0.00056 -0.00048 -0.00039 -0.00052 0.00046 0.00028 0.00056 0.00038 -0.00022 -0.00044 -0.00004 -0.00027 0.00016 -0.00001 -0.00003 -0.00019 0.00018 0.00017 0.00037 0.00037 0.00023 0.00026 0.00039 0.00042 -0.00015 -0.00007 -0.00015 -0.00006 -0.00014 -0.00023 -0.00017 -0.00026 3.42170 3.44302 2.61354 2.78413 2.40654 2.79941 2.80882 2.80953 2.78948 2.61536 1.92974 2.93668 2.09635 2.09558 2.91335 2.09084 2.11758 2.91201 2.08783 2.11807 2.08320 2.08583 2.09003 2.08661 2.08729 2.08824 2.08804 2.08987 2.85949 2.70423 2.69117 2.69948 2.64575 2.06719 2.65054 2.66109 2.06472 2.08043 2.09130 2.07902 2.13832 1.99818 1.98230 1.98794 2.11772 2.09013 2.07533 1.93567 1.94124 1.93054 1.88565 1.90488 1.86376 1.97776 1.87461 1.94978 1.88886 1.90793 1.85987 1.97791 1.88087 1.93559 1.89659 1.90619 1.86261 1.96576 1.89332 1.90180 1.89271 1.91952 1.88910 1.92336 1.92126 1.95777 1.89880 1.87522 1.88579 1.95903 1.92473 1.91767 1.89092 1.87800 1.89166 2.12925 2.14645 2.00665 2.16357 2.02695 2.08610 2.23217 1.99699 2.05397 2.10298 2.08634 2.09227 2.07715 2.06174 2.14419 2.08602 2.07878 2.11823 2.06038 2.10249 2.12029 1.92714 1.93525 1.81832 1.91794 1.94432 1.91913 -0.31258 2.81652 1.41163 -0.71842 -2.78216 2.07070 -2.11350 -0.04540 -1.88774 0.21125 2.27935 -2.71413 -0.62893 1.40464 1.24696 -2.95102 -0.91746 1.11090 -3.07308 -1.04029 -2.84267 -0.74346 1.28933 -1.40016 0.69506 2.74808 1.74130 -2.44666 -0.39364 -0.06265 3.03622 3.07907 -0.10524 3.06629 0.97072 -1.09195 0.93456 -1.16101 3.05950 -1.08576 3.10186 1.03918 3.06065 0.96627 -1.13410 0.98362 -1.11075 3.07206 -1.03547 -3.12984 1.05297 -1.07484 1.03530 3.11944 3.11810 -1.05495 1.02919 1.09244 -3.08061 -0.99647 -0.82665 2.19099 2.35813 -0.90741 -0.17508 2.97936 3.09441 -0.03433 -3.00361 0.07721 0.01986 3.10069 0.01836 -3.10660 -3.13437 0.02386 3.12964 0.00716 0.04902 -3.07346 -3.12289 0.01165 0.00220 3.13674 -3.14067 0.00805 -0.01812 3.13060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000015 0.006322 0.001507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.790269e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 18 19 20 20 20 17 18 15 20 13 7 8 9 10 13 29 10 21 22 11 23 24 12 25 26 27 28 30 31 32 33 34 35 14 15 16 17 18 36 19 19 37 38 39 40 1.8107 1.822 1.383 1.4733 1.2735 1.4814 1.4863 1.4867 1.4761 1.384 1.0212 1.554 1.1093 1.1089 1.5417 1.1064 1.1206 1.541 1.1049 1.1208 1.1024 1.1038 1.106 1.1042 1.1045 1.1051 1.1049 1.1059 1.5132 1.431 1.4241 1.4285 1.4001 1.0939 1.4026 1.4082 1.0926 1.1009 1.1067 1.1002 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 15 7 7 8 10 10 13 5 5 5 10 10 21 5 5 5 11 11 23 5 5 5 12 12 25 6 6 6 7 7 27 8 8 8 30 30 31 9 9 9 33 33 34 4 4 6 13 13 15 3 3 14 14 14 18 1 1 15 2 2 16 17 17 18 3 3 3 38 38 39 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 8 9 9 13 29 29 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 7 27 28 27 28 28 30 31 32 31 32 32 33 34 35 34 35 35 6 14 14 15 16 16 14 17 17 18 36 36 15 19 19 16 19 19 18 37 37 38 39 40 39 40 40 122.5196 114.5078 113.5818 113.9042 121.3356 119.7583 118.9062 110.8992 111.2235 110.625 108.0383 109.1418 106.7806 113.3109 107.419 111.7135 108.2284 109.3117 106.5591 113.3173 107.7637 110.907 108.6716 109.2173 106.719 112.6328 108.4823 108.9664 108.4421 109.9746 108.2371 110.2049 110.0836 112.165 108.7948 107.445 108.042 112.2397 110.2833 109.8774 108.3379 107.6002 108.3862 122.0007 122.9821 114.9694 123.9746 116.1231 119.5266 127.8976 114.4191 117.6795 120.4877 119.5396 119.8817 119.0122 118.1185 122.8626 119.5119 119.1045 121.3747 118.0393 120.4676 121.4918 110.4157 110.8879 104.1846 109.8817 111.4075 109.9539 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 15 15 15 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 13 29 29 29 10 10 29 29 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 4 4 6 6 13 13 16 16 13 13 15 15 3 3 14 14 14 14 36 36 1 1 15 15 2 2 16 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 15 15 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 14 17 38 39 40 10 21 22 10 21 22 11 23 24 11 23 24 12 25 26 12 25 26 7 27 28 7 27 28 4 14 4 14 6 27 28 6 27 28 6 27 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 15 16 15 16 3 17 3 17 18 36 18 36 1 19 1 19 2 19 2 19 18 37 18 37 17 37 17 -17.9276 161.3439 80.8541 -41.1811 -159.4243 118.5457 -121.1983 -2.703 -108.2257 12.0303 130.5256 -155.5253 -36.0419 80.4745 71.3974 -169.1192 -52.6028 63.6479 -176.0767 -59.6052 -162.8363 -42.5609 73.9106 -80.2266 39.8223 157.4539 99.7877 -140.1633 -22.5317 -3.5832 173.9746 176.4026 -6.0396 175.7383 55.6662 -62.5118 53.6056 -66.4665 175.3554 -62.1438 177.7841 59.606 175.451 55.445 -64.8882 56.4324 -63.5737 176.0932 -59.2485 -179.2546 60.4123 -61.5583 59.339 178.7583 178.6836 -60.4192 59.0001 62.6197 -176.4831 -57.0638 -47.3903 125.5184 135.0788 -52.0125 -10.0191 170.73 177.2994 -1.9515 -172.1033 4.4244 1.1398 177.6675 1.0416 -178.0047 -179.6076 1.3461 179.3018 0.3956 2.786 -176.1202 -178.9196 0.6711 0.1347 179.7255 -179.9388 0.4748 -1.0284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.0679999999998 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|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 0.74382 1.22404 0.97449 1.00951 1.09237 0.91662 1.79050 1.79628 1.80208 0.22776 0.22720 0.22751 0.77443 0.84851 0.91350 0.65950 0.78100 0.95214 0.74381 1.22405 0.97431 1.00989 1.08716 0.92445 1.80313 1.78347 1.80252 0.22689 0.22824 0.22759 0.93280 0.68540 0.91797 0.94268 0.52877 0.96560 1.13226 0.85939 0.94411 0.88213 1.15146 1.01320 1.29387 0.30931 0.19171 0.46035 1.13241 0.85924 0.96648 0.85805 1.25351 1.04480 1.12058 0.37696 0.34610 0.26600 1.15952 0.83076 0.83836 0.78222 0.88170 1.15684 0.93680 0.05331 0.36983 0.08378 1.15921 0.83111 0.82815 0.70501 0.97831 1.13330 0.98688 0.15413 0.45014 0.12471 1.17437 0.81419 0.73570 0.62905 0.80652 0.87924 0.93784 0.03834 0.13057 0.21610 1.17437 0.81423 0.73611 0.61078 0.85037 0.87813 0.88828 0.07029 0.14769 0.15504 1.17436 0.81423 0.73486 0.61430 0.92044 0.91659 0.78253 0.15509 0.15950 0.05134 1.17440 0.81415 0.73736 0.63975 0.74034 0.91540 0.95578 0.04347 0.15176 0.23087 1.17423 0.81433 0.72781 0.66817 0.88809 0.91068 0.92218 0.15493 0.20058 0.23193 1.17420 0.81429 0.72363 0.69816 0.92668 0.89310 0.91014 0.20767 0.18242 0.19902 1.17442 0.81384 0.78806 0.26397 0.90755 0.77464 0.84878 0.10693 0.16307 0.05851 1.17421 0.81388 0.74593 0.39410 0.90003 0.91599 0.83817 -0.13230 -0.15994 0.26323 1.17434 0.81381 0.76891 0.29583 0.94409 0.78782 0.83575 -0.11799 0.03760 0.18307 1.17432 0.81397 0.74753 0.53152 0.92932 0.91716 0.79209 0.13288 0.08977 0.23648 1.17430 0.81387 0.74318 0.66821 0.84898 0.90994 0.85841 0.00173 0.03785 0.26629 1.17432 0.81399 0.74779 0.61695 0.95810 0.79722 0.85853 -0.00230 -0.06425 0.25381 1.17433 0.81400 0.74943 0.51236 0.94220 0.90493 0.78980 0.12326 -0.00019 0.20864 1.17432 0.81422 0.75160 0.69991 0.78687 0.88571 0.97931 0.09060 0.16475 0.19354 0.51319 0.24813 0.51632 0.27658 0.51559 0.28253 0.51516 0.29719 0.51550 0.28036 0.51485 0.29812 0.50422 0.22512 0.51223 0.25840 0.49765 0.18867 0.51418 0.27347 0.51010 0.25854 0.51606 0.26936 0.50902 0.21206 0.51286 0.27204 0.51411 0.27702 0.51206 0.21797 0.50822 0.21448 0.50881 0.21935 0.51851 0.24907 0.51447 0.24865 -2.9871 0.4612 2.5429 3.9499 -138.0319 -133.8449 -133.2718 -3.4213 -1.4584 1.2693 -2.9824 1.2046 1.7777 -3.4213 -1.4584 1.2693 -156.5448 -110.5952 -8.3969 -50.8928 11.2459 -11.5235 -47.7652 -23.0718 -10.9627 -1.4996 -10727.8086 -2260.4406 -660.2148 -143.9403 191.4830 -269.5591 -104.8318 156.3874 -109.3773 -2261.9405 -1912.5773 -501.4135 -8.8501 43.7667 -78.3655 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 0 299.0679999999998 AuxInfo=1/0/N:11,12,20,8,9,10,7,16,19,18,14,17,15,13,2,1,6,5,4,3/E:(1,2)(4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:40ClClOO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s8;s9;s4s6;s13;s3s14;s14;s1s15;s2s16;s17s18;s3;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s12;s12;s12;s16;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.542761 0.000000 2.896725 6.035381 0.000000 5.772236 6.228270 3.284279 0.000000 9.942260 8.352400 7.529737 4.432335 0.000000 6.436603 5.509021 4.250029 2.324883 3.815411 0.000000 8.610605 6.898803 6.361273 3.383578 1.481352 2.521823 0.000000 11.091758 8.862378 8.809122 5.788559 1.486320 4.823724 2.496039 0.000000 10.290253 9.108715 7.813340 4.565107 1.486661 4.685550 2.483271 2.491996 0.000000 7.792677 6.780107 5.380633 2.833204 2.500373 1.476142 1.554040 3.584374 3.481502 0.000000 12.345189 10.337410 9.914687 6.920032 2.529705 6.000484 3.826752 1.541670 3.147636 4.623264 0.000000 9.584531 9.271252 6.956658 3.837355 2.529489 4.553102 3.061394 3.848042 1.540967 3.492460 4.380098 0.000000 5.392809 5.267863 3.137031 1.273495 4.559252 1.383954 3.268783 5.743791 5.066887 2.493824 6.959590 4.633043 0.000000 4.117741 4.127065 2.528180 2.451427 5.933002 2.443977 4.541687 6.998852 6.482781 3.833730 8.292028 6.094233 1.513165 0.000000 2.797893 4.662021 1.382999 3.141590 7.156510 3.672003 5.833491 8.311463 7.579266 5.004607 9.548045 6.970048 2.599513 1.430989 0.000000 4.607412 2.791594 3.784517 3.520188 6.211762 2.942224 4.735758 7.045058 6.898155 4.322500 8.447321 6.803159 2.493068 1.424112 2.466674 0.000000 1.810724 4.090614 2.363610 4.461745 8.363653 4.839515 6.974394 9.433124 8.815521 6.248107 10.738849 8.286457 3.866859 2.446908 1.428472 2.796837 0.000000 4.071713 1.821995 4.214439 4.726553 7.576127 4.313730 6.096288 8.350739 8.239174 5.714393 9.778898 8.138396 3.793729 2.451820 2.840034 1.400058 2.409824 0.000000 2.764073 2.792578 3.682976 5.132304 8.570957 5.124868 7.112711 9.476910 9.128493 6.570210 10.866870 8.820785 4.357851 2.855843 2.486435 2.448664 1.402636 1.408165 0.000000 4.299645 7.030584 1.473265 2.936078 6.868805 3.901054 5.891248 8.205936 7.128938 4.735943 9.144905 6.142857 2.999775 3.078295 2.504774 4.481104 3.734313 5.233910 4.957051 0.000000 8.142965 6.611355 5.968188 2.834189 2.148204 2.709737 1.109325 3.254940 2.511709 2.171009 4.605772 2.855759 2.970640 4.197739 5.431810 4.429193 6.539955 5.747165 6.699561 5.636407 0.000000 8.818541 6.384165 6.823634 4.087321 2.140436 2.792629 1.108943 2.508950 3.294856 2.185173 3.979592 4.110489 3.690921 4.708177 6.098904 4.572332 7.090682 5.851257 7.015630 6.518232 1.780639 0.000000 10.859635 8.323885 8.702295 5.904676 2.101892 4.524660 2.558299 1.106439 3.411159 3.432018 2.160578 4.626297 5.618332 6.747110 8.104341 6.659382 9.157072 7.922255 9.105190 8.162841 3.492408 2.193575 0.000000 11.440266 8.877126 9.293419 6.196563 2.167291 5.402542 2.960285 1.120556 2.734748 4.317284 2.185178 4.240812 6.194065 7.366082 8.706950 7.277552 9.749777 8.516428 9.692623 8.817357 3.435740 2.794456 1.785095 0.000000 11.358191 10.145586 8.825405 5.608760 2.105505 5.656794 3.411665 2.594781 1.104864 4.348285 2.694561 2.164585 6.117981 7.554394 8.642524 7.968915 9.898377 9.316391 10.220570 8.056872 3.585530 4.113701 3.654276 2.813870 0.000000 10.297740 8.835194 8.002694 4.720528 2.157681 5.017361 2.765451 2.889406 1.120808 4.032012 3.766115 2.183520 5.245848 6.540776 7.658136 6.818239 8.796572 8.084911 9.008141 7.498508 2.443132 3.382040 3.782494 2.693843 1.785896 0.000000 7.831871 7.534876 5.184712 2.562052 2.699466 2.103820 2.171237 4.012712 3.297031 1.102411 4.835866 2.862803 2.659098 4.129368 5.087359 4.908221 6.442163 6.289975 6.973473 4.310893 2.524123 3.085031 4.103204 4.786500 4.120473 3.992143 0.000000 8.425682 7.227410 6.060395 3.850916 2.777648 2.111023 2.192092 3.523490 4.004990 1.103774 4.355693 4.180375 3.360386 4.543590 5.692067 4.928915 6.891270 6.272558 7.163531 5.340067 3.089306 2.517881 3.145912 4.420633 4.684028 4.685926 1.787521 0.000000 6.405646 5.024803 4.531216 3.226057 4.449613 1.021169 3.152347 5.233555 5.492020 2.172129 6.409561 5.500426 2.079514 2.563938 3.788633 2.720788 4.766800 3.979442 4.874289 4.335082 3.481443 3.098379 4.726769 5.814490 6.421359 5.810566 2.956845 2.376918 0.000000 13.157779 10.773317 10.817331 7.863935 3.474822 6.772766 4.629986 2.185809 4.143966 5.467842 1.105994 5.453780 7.805844 9.065202 10.369577 9.089251 11.503952 10.374596 11.532026 10.096725 5.432398 4.558125 2.475337 2.517274 3.664393 4.610383 5.804149 5.099793 7.065813 0.000000 12.193297 10.509834 9.674673 6.849429 2.761871 5.826418 3.983045 2.182894 3.516053 4.404813 1.104173 4.450576 6.853252 8.211090 9.404609 8.480575 10.643430 9.836128 10.860102 8.790848 4.875913 4.247570 2.519680 3.104425 3.125237 4.356421 4.519852 3.955782 6.206423 1.797030 0.000000 12.783049 11.006116 10.279761 7.173328 2.865203 6.589799 4.308320 2.209445 2.927267 5.180608 1.104546 4.115862 7.398468 8.791846 9.996586 9.034277 11.224780 10.380479 11.420888 9.470361 4.898414 4.632021 3.099429 2.553531 2.132930 3.512357 5.209088 5.073784 7.122307 1.782050 1.787366 0.000000 8.501830 8.381079 5.918234 2.773198 2.840870 3.816476 2.797621 4.284801 2.210139 3.045369 5.088211 1.105053 3.666982 5.087481 5.914711 5.859398 7.218419 7.165073 7.782033 5.201448 2.334822 3.861688 4.886582 4.654601 3.103568 2.567252 2.407985 3.940624 4.814598 6.138981 5.139895 4.990775 0.000000 9.807201 9.771974 7.046016 4.155673 2.794161 4.661958 3.446542 4.068912 2.185388 3.487012 4.326486 1.104922 4.876030 6.378156 7.190340 7.195263 8.569575 8.559195 9.193526 6.041380 3.522829 4.516664 4.771843 4.694283 2.507329 3.105053 2.669721 3.967230 5.569112 5.432108 4.130147 4.102308 1.791731 0.000000 10.117409 10.018759 7.527527 4.496644 3.473017 5.540104 4.059374 4.648685 2.180935 4.569503 5.051075 1.105909 5.449152 6.850806 7.624360 7.589350 8.913447 8.874405 9.490165 6.739235 3.691300 5.063856 5.532727 4.878175 2.492387 2.496031 3.904599 5.285136 6.513361 6.092360 5.208485 4.571656 1.784161 1.792970 0.000000 5.700214 2.913711 4.695400 3.695958 5.531960 2.696950 4.055885 6.209188 6.321386 3.889110 7.651603 6.456797 2.662420 2.181927 3.456289 1.093897 3.889683 2.163981 3.434110 5.183161 3.837622 3.702132 5.769424 6.380001 7.361472 6.201021 4.655478 4.442586 2.422882 8.220577 7.761040 8.280803 5.615025 6.896901 7.288327 0.000000 2.885450 2.940243 4.534727 6.197175 9.615730 6.194601 8.149533 10.480039 10.171699 7.642705 11.889856 9.882297 5.449202 3.948358 3.471146 3.443293 2.171452 2.187243 1.092576 5.882398 7.723595 7.997213 10.080964 10.655245 11.266267 10.007756 8.064498 8.211188 5.890635 12.524425 11.902638 12.456131 8.838268 10.275646 10.527938 4.341342 0.000000 4.985030 7.327742 2.124636 2.248953 6.218800 3.751540 5.348707 7.626170 6.298079 4.350885 8.543775 5.211878 2.759473 3.245686 2.967492 4.660528 4.291945 5.566996 5.440672 1.100913 4.989773 6.099691 7.717671 8.194420 7.214650 6.643953 3.772056 5.095282 4.415696 9.540712 8.248408 8.766849 4.259293 5.168643 5.726216 5.226560 6.414258 0.000000 4.780284 6.844045 2.134905 3.036160 6.444741 3.294071 5.461560 7.694815 6.912998 4.136458 8.595672 6.069429 2.753983 2.951921 2.726350 4.263081 3.983002 5.125503 5.038954 1.106660 5.406423 6.018708 7.542779 8.388821 7.814197 7.378595 3.818649 4.565891 3.589646 9.501142 8.170297 9.021526 5.205703 5.868733 6.810724 4.853741 6.004391 1.807032 0.000000 4.471762 7.918845 2.043341 3.953041 7.785403 4.936281 6.895145 9.140928 7.987969 5.689420 9.991504 6.892870 4.096063 4.107454 3.317907 5.482220 4.332505 6.109681 5.651882 1.100168 6.662473 7.560787 9.119059 9.793708 8.862707 8.407838 5.169880 6.218095 5.329814 10.963198 9.569856 10.283115 6.005307 6.693170 7.415874 6.236588 6.476423 1.818389 1.807222 0.000000 0.4380794 0.1142968 0.0950531 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= 241 241 241 241 241 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 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= 14196 NPrTT= 69856 LenC2= 11609 LenP2D= 35632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.63D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1723.87997689389 -1723.87638234123 0.003594552657 -1724.11540063865 -0.239018297421 -1723.15085315245 0.964547486207 -1724.18936593036 -1.038512777912 -1724.28354912359 -0.094183193236 -1724.28791014556 -0.004361021970 -1724.28821669149 -0.000306545929 -1724.28835229865 -0.000135607155 -1724.28836387551 -0.000011576863 -1724.28844101450 -0.000077138993 -1724.28844031170 0.000000702805 -1724.28844135671 -0.000001045014 -1724.28844158947 -0.000000232757 -1724.28844167140 -0.000000081935 -1724.28844167581 -0.000000004411 -1724.28844167616 -0.000000000349 -1724.28844167618 -0.000000000017 -1724.28844167617 0.000000000006 -1724.28844168 19 1.718728101466e+03 -7.679885357022e+03 2.427433595448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17521113e+00 1.81459641e-01 1.00046158e+00 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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038262389 -0.028010922 0.000920840 0.007229713 0.048355208 0.001476206 -0.001040414 -0.010859141 0.000197485 -0.029178074 -0.021249317 -0.059358800 -0.003752405 0.023079454 -0.001295613 -0.006585756 -0.003628337 -0.001876985 -0.001811793 -0.011089685 -0.002668804 0.002859380 -0.009353318 0.003902243 -0.006274639 -0.009146136 0.006799541 0.007619813 -0.003655592 -0.003090277 -0.003043856 -0.001333547 0.001678896 0.006413683 -0.000337801 -0.002544488 0.015081733 0.018244093 0.059453603 -0.002470339 0.003757889 0.000149018 0.019442313 0.006770870 0.001679915 -0.007388840 0.000532196 0.001684743 -0.031743686 0.019449163 -0.001412011 0.001688743 -0.027893968 -0.000984456 0.002453844 0.009923624 0.000660548 0.007339185 -0.013443796 -0.005511918 -0.001212639 -0.002680469 0.000534895 -0.002912097 -0.001202596 0.000858679 -0.000404270 -0.001834787 -0.004031559 0.000158424 0.003500053 -0.002458793 0.005466846 0.001405981 0.000470785 0.001330425 0.004567372 0.000259355 0.002837208 0.010065849 0.004022716 0.000883850 0.002105996 -0.002695338 0.007584395 0.001626049 0.002931651 -0.005300441 0.004012724 0.003885196 0.003254952 -0.002293673 0.002049018 -0.003633238 0.000682098 -0.004323342 0.000739253 0.001132166 -0.000690149 -0.003112718 -0.004345074 0.002940915 -0.002904871 0.000154721 -0.007154691 -0.000602895 0.000688610 0.000084622 -0.000059515 -0.000373540 -0.000007334 -0.002921694 -0.001608128 0.000017403 -0.007291568 -0.001422530 0.003392578 -0.007000404 -0.004291759 0.000053706 0.059453603 0.012439162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1724.31110695543 -1724.31112437579 -0.000017420359 -1724.31112357336 0.000000802434 -1724.31112447774 -0.000000904384 -1724.31112449768 -0.000000019936 -1724.31112450031 -0.000000002635 -1724.31112450079 -0.000000000481 -1724.31112450080 -0.000000000010 -1724.31112450088 -0.000000000071 -1724.31112450 9 1.717772940366e+03 -7.612663556023e+03 2.394357705824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 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 -100.713090 -100.708936 -18.807660 -18.747508 -14.042621 -13.987453 -10.019032 -9.999246 -9.980601 -9.979462 -9.950706 -9.948416 -9.940254 -9.939026 -9.937394 -9.924439 -9.922845 -9.916211 -9.884668 -9.875049 -9.192059 -9.187771 -7.017954 -7.013969 -7.003944 -7.003754 -6.999837 -6.998958 -0.986950 -0.959538 -0.858838 -0.834315 -0.831301 -0.796482 -0.765653 -0.711745 -0.696133 -0.689064 -0.682234 -0.648197 -0.638111 -0.600221 -0.573320 -0.559504 -0.551134 -0.542432 -0.507732 -0.503168 -0.475223 -0.468607 -0.442932 -0.438480 -0.430933 -0.419592 -0.416607 -0.407758 -0.401456 -0.397545 -0.387554 -0.381059 -0.375248 -0.371957 -0.367174 -0.359982 -0.352821 -0.344319 -0.337537 -0.330875 -0.327730 -0.319138 -0.307865 -0.303245 -0.301548 -0.297560 -0.288873 -0.286525 -0.279222 -0.272412 -0.266188 -0.242506 -0.232790 -0.220421 -0.205023 -0.160586 -0.079570 -0.056735 -0.041492 -0.027007 0.000167 0.038473 0.043560 0.071271 0.076878 0.087515 0.088887 0.097509 0.100771 0.105044 0.112815 0.116174 0.132332 0.135532 0.138240 0.142203 0.143818 0.147353 0.155632 0.165182 0.166491 0.172029 0.175881 0.178870 0.187808 0.190646 0.192899 0.197308 0.203323 0.206519 0.212573 0.218494 0.224012 0.228292 0.231400 0.237756 0.252185 0.257765 0.262620 0.269916 0.273184 0.283077 0.294823 0.296173 0.297458 0.306459 0.313109 0.325389 0.328389 0.335197 0.341686 0.344987 0.352956 0.360131 0.361939 0.369985 0.379686 0.385639 0.386051 0.397166 0.400971 0.408291 0.411361 0.416089 0.421838 0.441538 0.444833 0.450391 0.463632 0.471799 0.474063 0.486223 0.495880 0.507087 0.511053 0.520175 0.541239 0.560820 0.576074 0.594021 0.601315 0.614790 0.642570 0.650668 0.663082 0.684885 0.689596 0.695389 0.711234 0.742715 0.758645 0.780842 0.786730 0.800727 0.810060 0.822241 0.841049 0.846398 0.857963 0.866800 0.877365 0.889288 0.903064 0.915049 0.934795 0.943030 0.948602 0.956233 0.970096 0.975951 1.000337 1.013012 1.040039 1.047710 1.062029 1.064043 1.069001 1.089409 1.096329 1.099272 1.106122 1.117661 1.141943 1.155890 1.165161 1.176858 1.195378 1.198898 1.228837 1.244480 1.265254 1.286420 1.315051 1.346225 1.366532 1.386079 1.500790 1.529332 1.740849 1.765051 5.864207 5.876045 5.893646 5.900201 5.908076 5.915821 8.781908 8.852748 22.259421 22.481396 22.492829 22.518200 22.527778 22.535558 22.559310 22.593377 22.628362 22.645679 22.653196 22.656405 22.662456 22.759511 31.476127 31.536480 41.541250 41.572852 217.678030 217.763598 137.016889 137.016892 29.116113 29.117138 22.045567 22.049770 15.956294 15.955980 15.955091 15.956014 15.957944 15.953665 15.953846 15.953736 15.958038 15.958254 15.959541 15.959291 15.957094 15.956691 21.398171 21.398361 20.479000 20.478759 20.497785 20.497625 20.497729 20.498488 2.530237 2.458119 2.087146 1.760350 1.862792 2.574171 2.317147 1.957425 1.907401 1.614862 1.516112 1.650244 1.719725 1.605980 1.590921 1.398278 1.789026 1.580028 1.331517 1.576197 1.523424 1.471413 1.500497 1.307381 1.358805 1.220843 1.338840 1.769856 1.098907 1.308383 1.183063 1.389722 1.513246 1.300062 1.356935 1.868697 1.860469 1.377962 1.146458 1.297325 1.602474 1.173862 1.246111 1.229604 1.807589 1.402582 1.873896 1.352377 2.366384 2.074517 2.456904 1.773989 1.979680 2.289657 2.028664 1.708449 1.744346 1.768824 2.689188 2.090867 2.670746 2.121417 1.365442 1.572053 1.393871 1.197037 1.395727 1.219464 1.331314 1.106143 1.192717 1.514691 1.402522 1.504472 1.246287 1.528894 1.286940 1.304966 1.180600 1.280888 1.194083 1.104025 1.117365 1.077806 1.263873 1.802303 1.314657 1.418293 1.258514 1.622593 1.731032 1.189036 1.480606 1.431255 1.368444 1.363407 1.550262 1.447323 1.247232 1.428465 1.442242 1.434226 1.810520 1.539228 1.640186 1.533666 1.481199 1.737900 1.842955 1.874191 1.529145 1.675571 1.840607 2.196689 1.986940 2.341770 2.436242 2.565165 2.022019 2.046996 1.929304 2.153177 2.372684 2.162452 1.754858 2.183635 1.969921 2.024019 2.473064 2.156014 2.223528 2.232095 1.866694 1.960856 2.128635 2.295738 3.024011 2.572104 2.460489 1.993054 2.247078 2.765374 2.783486 2.783244 2.891416 2.789684 3.010167 2.978005 2.395638 2.554228 2.535656 2.588172 2.475868 2.750551 2.722528 2.815029 2.796759 2.667224 2.675968 2.673496 2.803447 2.877065 2.915609 2.854614 2.952202 2.850321 2.870327 2.919880 2.946440 3.007453 3.006577 3.038031 2.936021 2.691789 2.663869 2.571482 2.742381 2.679308 2.687621 2.927722 2.905284 2.880535 2.683715 3.180823 2.968166 2.889917 2.834732 2.788912 2.742681 2.715780 2.979349 3.067336 2.842174 2.766733 3.044504 3.248899 3.725113 3.557044 5.213772 5.380203 16.518736 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-0.04579 0.77634 0.00896 0.41785 0.83201 -0.72506 0.10109 0.13379 0.27843 -0.46946 -0.00147 -0.00218 -0.01208 0.00822 0.03524 0.01211 -0.06647 -0.00696 -0.09720 0.06701 0.03746 -0.06849 0.06231 -0.02507 -0.00486 -0.01201 0.01051 -0.01532 -0.02821 0.00075 0.03405 0.03015 0.03042 -0.00460 0.00001 0.04752 -0.01328 -0.00116 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|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 0.74384 1.22401 0.97479 1.00995 1.09307 0.92307 1.78813 1.79848 1.80067 0.22842 0.22748 0.22786 0.73803 0.87079 0.89272 0.67000 0.86403 0.93542 0.74383 1.22402 0.97466 1.01022 1.08888 0.92936 1.80311 1.78367 1.80070 0.22723 0.22884 0.22793 0.92845 0.68000 0.89222 0.96551 0.60328 0.94197 1.13229 0.85940 0.94408 0.89049 1.18799 0.99041 1.26020 0.34603 0.18653 0.44309 1.13251 0.85917 0.96948 0.87826 1.25944 1.04120 1.07700 0.41616 0.35832 0.27799 1.15934 0.83100 0.82405 0.74453 0.88891 1.15601 0.97679 0.04633 0.34910 0.11570 1.15918 0.83114 0.82488 0.71494 0.97306 1.14270 0.98947 0.13556 0.45231 0.13481 1.17435 0.81422 0.73528 0.62519 0.80031 0.88544 0.94212 0.02992 0.13793 0.21283 1.17437 0.81426 0.73565 0.61160 0.86099 0.86307 0.89198 0.07613 0.14724 0.15026 1.17436 0.81425 0.73442 0.61538 0.92082 0.90281 0.79616 0.16250 0.13769 0.06864 1.17437 0.81416 0.73840 0.62777 0.74136 0.92772 0.95448 0.03771 0.15857 0.22268 1.17426 0.81434 0.72689 0.67593 0.87951 0.91072 0.91427 0.14900 0.20189 0.22708 1.17424 0.81432 0.72444 0.69604 0.92188 0.87894 0.90982 0.21715 0.16275 0.20132 1.17450 0.81395 0.78485 0.28023 0.89049 0.77117 0.83562 0.09605 0.15642 0.04438 1.17429 0.81392 0.74567 0.44864 0.88625 0.89480 0.83835 -0.10881 -0.12132 0.22082 1.17440 0.81385 0.76862 0.31353 0.93519 0.78642 0.81704 -0.11153 0.02954 0.16818 1.17435 0.81398 0.74881 0.54580 0.92965 0.89753 0.79781 0.15426 0.06620 0.23453 1.17443 0.81389 0.73890 0.72132 0.80870 0.89601 0.84597 -0.01506 0.06027 0.23793 1.17445 0.81399 0.74305 0.66334 0.94649 0.76029 0.84198 -0.02867 -0.02058 0.21754 1.17436 0.81403 0.75268 0.52157 0.94354 0.88684 0.79449 0.11805 0.03907 0.18580 1.17436 0.81428 0.75068 0.69983 0.83995 0.82662 0.96510 0.12935 0.13670 0.18809 0.51386 0.24101 0.51614 0.28195 0.51795 0.27943 0.51227 0.30387 0.51876 0.27669 0.51205 0.30257 0.51065 0.22427 0.51415 0.25889 0.49484 0.18809 0.50942 0.28189 0.50872 0.26688 0.51248 0.27559 0.50958 0.23351 0.50955 0.27657 0.50946 0.28359 0.51105 0.21161 0.50658 0.20893 0.50616 0.20922 0.51256 0.27257 0.51308 0.24879 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 Cl Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.010779 -0.053891 -0.240530 -0.269518 -0.091763 -0.358042 -0.357597 -0.325562 -0.327031 -0.397222 -0.673889 -0.700895 0.152345 0.207382 0.304759 -0.362915 -0.282350 -0.111887 -0.230430 -0.524957 0.245134 0.201906 0.202620 0.183863 0.204548 0.185380 0.265085 0.226956 0.317072 0.208684 0.224393 0.211936 0.256912 0.213887 0.206942 0.277347 0.284487 0.284619 0.214871 0.238130 0.00000 -1.29884384e+00 -2.57472530e-02 1.30652240e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3013 -0.0654 3.3208 4.6831 -138.3959 -133.1408 -134.8118 -3.8881 1.4666 -1.8757 -2.9464 2.3087 0.6377 -3.8881 1.4666 -1.8757 -183.2360 -133.4069 -11.2438 -47.6750 4.9298 -6.7994 -57.2485 -27.4541 -11.6863 -14.3274 -11133.0986 -2280.4736 -834.0380 -141.4110 256.2314 -309.0603 -374.3891 182.3097 -379.7216 -2297.5533 -2025.8638 -538.7193 -124.2776 40.1338 -81.9729 0 -1724.3111245 4.566E-9 2.402E-5 -2.1905892,1.7164381,0.4741511,-2.8907337,1.0904161,-1.3945083 C01 [X(C14H20Cl2N2O2)] -1.2988438 -0.0257473 1.3065224 @ -0.000025540 0.000003914 0.000001017 0.000009181 -0.000008168 -0.000012107 0.000018508 -0.000027710 0.000003965 -0.000023276 -0.000019344 -0.000042109 0.000001282 -0.000030427 0.000041364 -0.000034785 -0.000006239 -0.000013948 0.000047713 0.000020563 0.000008631 -0.000010588 0.000041948 0.000008578 -0.000034258 -0.000039985 -0.000043372 -0.000008191 0.000007699 0.000002774 -0.000003597 -0.000016454 -0.000001895 0.000021744 -0.000004239 -0.000011085 0.000045004 0.000007025 0.000050251 -0.000044454 0.000069278 0.000020757 -0.000001078 0.000019715 0.000021335 0.000030898 -0.000049580 -0.000016876 0.000092238 0.000017297 -0.000023646 -0.000002962 0.000079238 0.000017536 -0.000083744 -0.000070518 -0.000017960 -0.000022336 -0.000007700 0.000004532 -0.000007456 -0.000002870 -0.000002307 -0.000022328 -0.000005337 0.000007267 0.000005926 -0.000005388 -0.000007064 0.000002129 0.000000415 -0.000017222 0.000020173 -0.000010368 -0.000007189 0.000004069 0.000003211 -0.000002737 0.000000029 0.000008780 0.000009725 0.000011087 -0.000000532 0.000003687 0.000006112 0.000008631 0.000001154 0.000005801 -0.000001206 -0.000000696 0.000009105 -0.000000821 0.000005807 -0.000009930 0.000011349 0.000008824 -0.000007713 -0.000006069 -0.000002469 -0.000010639 -0.000007386 0.000011485 -0.000004711 -0.000010558 0.000006143 -0.000010965 0.000009023 -0.000014209 0.000010729 0.000018497 -0.000006301 0.000008554 -0.000013579 -0.000004430 0.000010167 0.000013349 0.000011305 0.000008099 0.000004545 0.000001486 299.0679999999998 AuxInfo=1/0/N:11,12,20,8,9,10,7,16,19,18,14,17,15,13,2,1,6,5,4,3/E:(1,2)(4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:40ClClOO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s8;s9;s4s6;s13;s3s14;s14;s1s15;s2s16;s17s18;s3;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s12;s12;s12;s16;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000208832 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H20Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.0679999999998 0 1 AuxInfo=1/0/N:11,12,20,8,9,10,7,16,19,18,14,17,15,13,2,1,6,5,4,3/E:(1,2)(4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:40ClClOO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s8;s9;s4s6;s13;s3s14;s14;s1s15;s2s16;s17s18;s3;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s12;s12;s12;s16;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28908.inp" -scrdir="/scratch/" chk=000208832-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208832 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000277 0.000062 0.067657 0.021047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.860062e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1776.2218244895 256 584 256 84 84 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 0 299.0679999999998 AuxInfo=1/0/N:11,12,20,8,9,10,7,16,19,18,14,17,15,13,2,1,6,5,4,3/E:(1,2)(4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:40ClClOO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s8;s9;s4s6;s13;s3s14;s14;s1s15;s2s16;s17s18;s3;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s12;s12;s12;s16;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.542760 0.000000 2.896726 6.035380 0.000000 5.772236 6.228270 3.284278 0.000000 9.942261 8.352399 7.529737 4.432335 0.000000 6.436603 5.509021 4.250028 2.324883 3.815411 0.000000 8.610605 6.898803 6.361273 3.383579 1.481352 2.521823 0.000000 11.091758 8.862378 8.809122 5.788559 1.486319 4.823724 2.496039 0.000000 10.290253 9.108714 7.813339 4.565107 1.486661 4.685550 2.483271 2.491996 0.000000 7.792677 6.780107 5.380632 2.833204 2.500373 1.476142 1.554039 3.584374 3.481501 0.000000 12.345190 10.337409 9.914687 6.920032 2.529705 6.000484 3.826752 1.541669 3.147637 4.623264 0.000000 9.584531 9.271251 6.956658 3.837356 2.529489 4.553102 3.061394 3.848041 1.540966 3.492459 4.380097 0.000000 5.392810 5.267862 3.137031 1.273496 4.559252 1.383954 3.268782 5.743791 5.066886 2.493823 6.959590 4.633043 0.000000 4.117741 4.127064 2.528180 2.451427 5.933003 2.443978 4.541687 6.998853 6.482780 3.833730 8.292028 6.094233 1.513165 0.000000 2.797893 4.662020 1.382998 3.141590 7.156511 3.672004 5.833491 8.311463 7.579266 5.004607 9.548046 6.970048 2.599514 1.430989 0.000000 4.607412 2.791594 3.784516 3.520188 6.211762 2.942224 4.735758 7.045058 6.898154 4.322499 8.447321 6.803159 2.493068 1.424112 2.466674 0.000000 1.810724 4.090614 2.363609 4.461744 8.363653 4.839515 6.974393 9.433124 8.815520 6.248106 10.738849 8.286457 3.866859 2.446908 1.428471 2.796837 0.000000 4.071713 1.821995 4.214439 4.726553 7.576126 4.313730 6.096288 8.350739 8.239173 5.714392 9.778898 8.138395 3.793729 2.451819 2.840034 1.400058 2.409824 0.000000 2.764073 2.792578 3.682976 5.132305 8.570957 5.124868 7.112711 9.476911 9.128493 6.570209 10.866870 8.820786 4.357852 2.855843 2.486435 2.448665 1.402636 1.408165 0.000000 4.299646 7.030584 1.473265 2.936077 6.868805 3.901055 5.891248 8.205936 7.128937 4.735943 9.144905 6.142857 2.999775 3.078296 2.504774 4.481104 3.734313 5.233910 4.957052 0.000000 8.142965 6.611354 5.968187 2.834189 2.148204 2.709738 1.109325 3.254940 2.511708 2.171009 4.605772 2.855758 2.970639 4.197739 5.431810 4.429193 6.539954 5.747164 6.699561 5.636406 0.000000 8.818541 6.384165 6.823634 4.087322 2.140435 2.792630 1.108942 2.508950 3.294855 2.185173 3.979591 4.110489 3.690920 4.708178 6.098904 4.572332 7.090682 5.851257 7.015630 6.518232 1.780639 0.000000 10.859635 8.323884 8.702294 5.904676 2.101891 4.524660 2.558298 1.106438 3.411158 3.432018 2.160577 4.626296 5.618331 6.747111 8.104342 6.659381 9.157072 7.922255 9.105191 8.162841 3.492408 2.193574 0.000000 11.440266 8.877126 9.293419 6.196564 2.167291 5.402543 2.960285 1.120557 2.734748 4.317285 2.185178 4.240812 6.194065 7.366083 8.706951 7.277553 9.749777 8.516428 9.692624 8.817358 3.435741 2.794456 1.785095 0.000000 11.358191 10.145586 8.825404 5.608760 2.105505 5.656794 3.411664 2.594781 1.104864 4.348285 2.694562 2.164584 6.117981 7.554394 8.642524 7.968915 9.898377 9.316391 10.220570 8.056872 3.585530 4.113700 3.654275 2.813870 0.000000 10.297740 8.835194 8.002693 4.720528 2.157681 5.017361 2.765451 2.889407 1.120808 4.032011 3.766115 2.183519 5.245848 6.540776 7.658136 6.818239 8.796572 8.084911 9.008141 7.498507 2.443132 3.382039 3.782494 2.693843 1.785895 0.000000 7.831871 7.534875 5.184711 2.562052 2.699467 2.103820 2.171237 4.012713 3.297031 1.102411 4.835866 2.862803 2.659097 4.129368 5.087359 4.908221 6.442162 6.289974 6.973472 4.310893 2.524122 3.085031 4.103204 4.786501 4.120473 3.992142 0.000000 8.425682 7.227410 6.060395 3.850916 2.777648 2.111023 2.192092 3.523490 4.004989 1.103774 4.355693 4.180374 3.360385 4.543590 5.692067 4.928915 6.891270 6.272558 7.163531 5.340067 3.089306 2.517881 3.145912 4.420634 4.684028 4.685926 1.787521 0.000000 6.405646 5.024803 4.531215 3.226057 4.449613 1.021169 3.152347 5.233555 5.492020 2.172129 6.409561 5.500427 2.079514 2.563938 3.788634 2.720789 4.766800 3.979442 4.874290 4.335082 3.481444 3.098379 4.726769 5.814491 6.421360 5.810567 2.956845 2.376919 0.000000 13.157779 10.773317 10.817329 7.863935 3.474821 6.772766 4.629986 2.185808 4.143966 5.467841 1.105993 5.453779 7.805843 9.065202 10.369577 9.089251 11.503951 10.374596 11.532026 10.096724 5.432397 4.558125 2.475336 2.517274 3.664393 4.610383 5.804149 5.099792 7.065813 0.000000 12.193297 10.509833 9.674672 6.849429 2.761870 5.826418 3.983044 2.182893 3.516053 4.404813 1.104172 4.450575 6.853251 8.211090 9.404609 8.480574 10.643429 9.836128 10.860101 8.790847 4.875913 4.247569 2.519679 3.104424 3.125237 4.356420 4.519852 3.955781 6.206423 1.797030 0.000000 12.783048 11.006115 10.279760 7.173328 2.865202 6.589799 4.308320 2.209444 2.927267 5.180608 1.104546 4.115861 7.398467 8.791846 9.996586 9.034276 11.224779 10.380478 11.420888 9.470361 4.898413 4.632021 3.099429 2.553531 2.132929 3.512357 5.209088 5.073783 7.122307 1.782050 1.787366 0.000000 8.501830 8.381079 5.918234 2.773198 2.840871 3.816476 2.797621 4.284801 2.210139 3.045369 5.088212 1.105053 3.666982 5.087481 5.914711 5.859398 7.218419 7.165072 7.782033 5.201448 2.334822 3.861688 4.886582 4.654602 3.103568 2.567252 2.407985 3.940624 4.814598 6.138981 5.139895 4.990775 0.000000 9.807201 9.771973 7.046016 4.155673 2.794161 4.661958 3.446541 4.068911 2.185388 3.487012 4.326486 1.104922 4.876030 6.378157 7.190341 7.195262 8.569575 8.559195 9.193526 6.041380 3.522829 4.516664 4.771842 4.694282 2.507329 3.105053 2.669721 3.967230 5.569112 5.432108 4.130146 4.102308 1.791731 0.000000 10.117409 10.018758 7.527527 4.496644 3.473017 5.540104 4.059374 4.648684 2.180935 4.569502 5.051076 1.105909 5.449152 6.850806 7.624360 7.589349 8.913446 8.874405 9.490164 6.739235 3.691299 5.063856 5.532726 4.878175 2.492387 2.496030 3.904599 5.285135 6.513361 6.092359 5.208484 4.571655 1.784161 1.792969 0.000000 5.700214 2.913710 4.695400 3.695959 5.531961 2.696950 4.055886 6.209189 6.321386 3.889111 7.651604 6.456798 2.662420 2.181928 3.456290 1.093897 3.889683 2.163981 3.434109 5.183161 3.837623 3.702133 5.769424 6.380002 7.361472 6.201021 4.655478 4.442587 2.422882 8.220577 7.761040 8.280803 5.615026 6.896902 7.288328 0.000000 2.885450 2.940243 4.534726 6.197175 9.615730 6.194601 8.149533 10.480040 10.171698 7.642705 11.889856 9.882297 5.449202 3.948358 3.471145 3.443293 2.171453 2.187243 1.092576 5.882398 7.723595 7.997213 10.080964 10.655246 11.266267 10.007756 8.064498 8.211189 5.890635 12.524425 11.902638 12.456130 8.838268 10.275647 10.527938 4.341342 0.000000 4.985030 7.327741 2.124636 2.248953 6.218801 3.751540 5.348707 7.626170 6.298079 4.350885 8.543775 5.211879 2.759473 3.245686 2.967492 4.660528 4.291944 5.566995 5.440672 1.100912 4.989773 6.099692 7.717671 8.194421 7.214650 6.643952 3.772055 5.095282 4.415696 9.540712 8.248407 8.766849 4.259293 5.168643 5.726216 5.226561 6.414258 0.000000 4.780284 6.844045 2.134905 3.036160 6.444742 3.294072 5.461560 7.694815 6.912998 4.136458 8.595672 6.069429 2.753983 2.951922 2.726351 4.263081 3.983002 5.125503 5.038954 1.106660 5.406423 6.018708 7.542779 8.388822 7.814197 7.378594 3.818649 4.565891 3.589646 9.501142 8.170297 9.021526 5.205703 5.868734 6.810724 4.853742 6.004391 1.807032 0.000000 4.471762 7.918845 2.043342 3.953041 7.785404 4.936281 6.895146 9.140928 7.987969 5.689420 9.991505 6.892871 4.096064 4.107455 3.317908 5.482220 4.332505 6.109681 5.651882 1.100168 6.662473 7.560787 9.119059 9.793709 8.862707 8.407838 5.169880 6.218096 5.329814 10.963198 9.569856 10.283115 6.005307 6.693171 7.415874 6.236588 6.476423 1.818390 1.807223 0.000000 C14H20Cl2N2O2 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 0 299.0679999999998 AuxInfo=1/0/N:11,12,20,8,9,10,7,16,19,18,14,17,15,13,2,1,6,5,4,3/E:(1,2)(4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:40ClClOO1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s8;s9;s4s6;s13;s3s14;s14;s1s15;s2s16;s17s18;s3;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s12;s12;s12;s16;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4380794 0.1142968 0.0950531 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= 14196 NPrTT= 69856 LenC2= 11609 LenP2D= 35632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.63D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1723.91746253119 -1723.40786833854 0.509594192643 -1723.92219163683 -0.514323298289 -1724.26201548550 -0.339823848668 -1724.28383417873 -0.021818693226 -1724.30858585603 -0.024751677305 -1724.31038120330 -0.001795347264 -1724.31076602483 -0.000384821536 -1724.31081789387 -0.000051869033 -1724.31082317130 -0.000005277438 -1724.31111868349 -0.000295512186 -1724.31111509434 0.000003589151 -1724.31111963111 -0.000004536775 -1724.31111952810 0.000000103015 -1724.31111969523 -0.000000167132 -1724.31111970366 -0.000000008433 -1724.31111970424 -0.000000000579 -1724.31111970437 -0.000000000127 -1724.31111970438 -0.000000000011 -1724.31111970 19 1.717772726654e+03 -7.612663256799e+03 2.394357585951e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588919. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 4.11D+02 9.43D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.48D+02 2.27D+00. 120 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 9.68D-01 1.43D-01. 120 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.35D-03 3.86D-03. 74 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.92D-07 3.45D-05. 9 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.44D-11 5.10D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 2.55D-15 6.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 565 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.730 4.080 222.348 -8.735 -0.963 122.714 392.649 12.695 424.887 -18.409 -16.087 213.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3405.400S 2017-11-13T00:59:13.000+01:00 -100.71311 -100.70893 -18.80766 -18.74751 -14.04261 -13.98743 -10.01903 -9.99925 -9.98060 -9.97947 -9.95071 -9.94842 -9.94026 -9.93903 -9.93739 -9.92443 -9.92284 -9.91622 -9.88467 -9.87506 -9.19208 -9.18777 -7.01797 -7.01397 -7.00396 -7.00377 -6.99983 -6.99896 -0.98695 -0.95953 -0.85884 -0.83431 -0.83130 -0.79648 -0.76565 -0.71175 -0.69613 -0.68906 -0.68224 -0.64820 -0.63811 -0.60022 -0.57332 -0.55950 -0.55113 -0.54243 -0.50773 -0.50317 -0.47522 -0.46861 -0.44293 -0.43848 -0.43093 -0.41959 -0.41661 -0.40776 -0.40146 -0.39754 -0.38756 -0.38106 -0.37525 -0.37196 -0.36718 -0.35998 -0.35282 -0.34432 -0.33755 -0.33088 -0.32773 -0.31914 -0.30787 -0.30325 -0.30155 -0.29756 -0.28887 -0.28653 -0.27923 -0.27242 -0.26618 -0.24251 -0.23278 -0.22042 -0.20502 -0.16058 -0.07957 -0.05674 -0.04149 -0.02701 0.00017 0.03847 0.04356 0.07128 0.07688 0.08752 0.08887 0.09751 0.10078 0.10507 0.11281 0.11617 0.13236 0.13554 0.13824 0.14221 0.14381 0.14736 0.15563 0.16518 0.16648 0.17203 0.17587 0.17886 0.18781 0.19064 0.19290 0.19731 0.20331 0.20651 0.21256 0.21848 0.22401 0.22827 0.23139 0.23770 0.25215 0.25776 0.26264 0.26990 0.27317 0.28309 0.29483 0.29616 0.29745 0.30645 0.31311 0.32538 0.32838 0.33517 0.34166 0.34495 0.35299 0.36013 0.36192 0.36997 0.37968 0.38563 0.38602 0.39715 0.40096 0.40826 0.41136 0.41607 0.42182 0.44157 0.44479 0.45039 0.46363 0.47178 0.47406 0.48622 0.49584 0.50707 0.51105 0.52015 0.54125 0.56082 0.57607 0.59398 0.60131 0.61478 0.64255 0.65067 0.66309 0.68488 0.68959 0.69540 0.71124 0.74270 0.75865 0.78083 0.78673 0.80070 0.81007 0.82225 0.84105 0.84639 0.85795 0.86682 0.87735 0.88929 0.90305 0.91503 0.93480 0.94302 0.94861 0.95622 0.97009 0.97595 1.00035 1.01301 1.04002 1.04772 1.06202 1.06404 1.06899 1.08941 1.09633 1.09922 1.10611 1.11765 1.14194 1.15586 1.16517 1.17686 1.19538 1.19890 1.22884 1.24447 1.26525 1.28641 1.31505 1.34621 1.36651 1.38606 1.50081 1.52935 1.74081 1.76505 5.86419 5.87601 5.89366 5.90018 5.90808 5.91586 8.78189 8.85273 22.25942 22.48139 22.49283 22.51820 22.52778 22.53556 22.55931 22.59337 22.62836 22.64568 22.65319 22.65640 22.66245 22.75951 31.47613 31.53650 41.54125 41.57285 217.67802 217.76359 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 Cl Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.010729 -0.053866 -0.240432 -0.269452 -0.091644 -0.358083 -0.357399 -0.325732 -0.326948 -0.397249 -0.673848 -0.701162 0.152238 0.207478 0.304611 -0.362780 -0.282400 -0.112045 -0.230408 -0.525049 0.245056 0.201834 0.202651 0.183860 0.204520 0.185400 0.265120 0.226928 0.317069 0.208689 0.224381 0.211940 0.256975 0.213965 0.206996 0.277298 0.284483 0.284655 0.214934 0.238145 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 Cl Cl O O N N C C C C C C C C C C C C C C -0.010729 -0.053866 -0.240432 -0.269452 -0.091644 -0.041014 0.089491 0.060780 0.062972 0.094800 -0.028838 -0.023226 0.152238 0.207478 0.304611 -0.085482 -0.282400 -0.112045 0.054076 0.212684 0.00000 1.34731913e+00 5.08780674e-01 -1.14913209e+00 2.62729520e+02 4.08040382e+00 2.22348016e+02 -8.73472085e+00 -9.63194121e-01 1.22713846e+02 -7.9638 -0.0026 -0.0016 -0.0002 1.2387 5.6796 17.9658 23.2913 25.9601 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 17.4524 23.2533 25.7457 40.6785 56.9020 72.8886 79.1474 96.8369 112.6230 120.4540 139.4098 161.3831 171.5410 176.0930 207.9528 238.3586 247.8349 252.0929 268.3506 284.7899 294.6842 296.5421 318.0187 332.0100 366.9124 369.6755 387.2154 402.4703 414.1262 457.6791 510.4774 527.8787 549.6981 573.3780 579.4910 640.0674 703.1677 724.5467 747.8212 759.0343 770.3377 790.7802 797.7624 810.6009 859.1811 867.6559 882.0050 919.4148 972.8008 987.7163 999.5639 1037.0790 1068.2816 1074.5649 1082.9374 1091.1016 1093.2469 1115.6851 1124.5642 1131.2773 1157.3415 1177.5439 1201.7001 1212.3680 1241.7551 1245.7242 1260.8058 1284.8828 1289.4353 1309.6971 1326.8190 1353.4640 1364.7478 1367.3771 1377.7294 1381.0723 1388.9066 1396.8279 1406.7012 1440.7125 1456.5546 1459.7220 1464.5760 1466.1539 1472.2231 1475.2380 1476.5120 1477.6769 1485.1149 1491.9049 1502.0872 1549.8380 1581.6029 1593.5115 2844.2181 2852.7591 2952.9990 2980.2759 2981.9565 2986.2662 3008.0029 3020.0074 3030.5534 3036.2671 3076.9249 3080.0400 3085.4250 3092.3433 3095.2932 3099.4557 3133.4455 3160.2844 3183.9555 3553.8854 3.8651 5.6182 5.4644 3.5601 3.0564 2.6258 4.0622 4.7959 5.0451 2.2130 4.2232 4.1888 3.9474 10.0864 2.7454 2.2870 1.6599 1.4632 2.6230 2.5313 1.8391 2.0047 3.0867 9.5937 5.3296 6.3617 3.0112 7.3018 4.3249 2.5724 3.0646 5.6939 2.4396 1.4622 5.5095 6.6339 3.1902 7.4602 2.2212 3.0361 2.7503 4.6336 1.1937 1.2505 3.7840 1.4070 1.4339 1.9355 8.7071 2.7259 4.0709 3.5171 1.9654 2.3942 2.6664 1.6870 1.9221 1.2711 1.7164 2.8984 1.5855 1.7780 1.6530 2.3860 3.5413 1.7751 1.6568 1.2144 1.1796 1.2712 1.2094 1.2977 1.3764 4.8770 4.0029 1.3320 1.2349 1.2244 2.1221 1.1702 1.2719 1.2563 1.0809 1.0588 1.0862 1.0742 1.3992 1.2537 1.0565 1.0623 1.0619 7.3600 7.3934 7.1057 1.0719 1.0709 1.0582 1.0356 1.0334 1.0357 1.0995 1.0910 1.0608 1.0873 1.0988 1.0983 1.1007 1.1004 1.0989 1.1060 1.1057 1.0922 1.0936 1.0783 0.0007 0.0018 0.0021 0.0035 0.0058 0.0082 0.0150 0.0265 0.0377 0.0189 0.0484 0.0643 0.0684 0.1843 0.0699 0.0766 0.0601 0.0548 0.1113 0.1210 0.0941 0.1039 0.1839 0.6231 0.4227 0.5122 0.2660 0.6969 0.4370 0.3175 0.4705 0.9348 0.4343 0.2832 1.0901 1.6013 0.9294 2.3074 0.7319 1.0306 0.9616 1.7072 0.4476 0.4841 1.6458 0.6241 0.6572 0.9640 4.8548 1.5668 2.3964 2.2287 1.3215 1.6288 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