Gaussian 09 GINC-KIMIK2030 CBGUSER 000222267 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:7,13,5,3,2,11,12,8,9,4,10,6,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:32NCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s6;s6;;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s1;s7;s7;s7;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2526.inp" -scrdir="/scratch/" chk=000222267.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 000222267 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 14 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 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 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 2 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 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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 13 4 6 22 3 4 14 15 5 16 17 18 19 7 20 21 8 9 23 24 25 11 26 12 27 11 12 13 28 29 30 31 32 1.4922 1.4223 1.0221 1.5337 1.5363 1.1094 1.1071 1.5354 1.1072 1.1076 1.1128 1.1148 1.5268 1.1079 1.1077 1.4096 1.4147 1.096 1.0961 1.096 1.3947 1.0859 1.3917 1.0864 1.4023 1.4049 1.4949 1.0892 1.0891 1.0976 1.0975 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 3 4 4 14 2 2 2 5 5 16 1 1 1 2 2 18 3 3 3 7 7 20 1 1 8 5 5 5 23 23 24 6 6 11 6 6 12 11 11 12 8 8 10 9 9 10 10 10 10 30 30 31 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 6 22 22 4 14 15 14 15 15 5 16 17 16 17 17 2 18 19 18 19 19 7 20 21 20 21 21 8 9 9 23 24 25 24 25 25 11 26 26 12 27 27 12 13 13 10 28 28 10 29 29 30 31 32 31 32 32 118.0455 112.5607 113.8429 110.8205 109.9988 109.8981 109.6779 110.4541 105.8753 111.3439 110.1275 110.0106 109.7341 109.6707 105.8044 109.8021 111.9514 107.7351 110.3883 109.9267 106.9528 111.6322 109.8618 109.9297 109.703 109.7118 105.8378 122.0585 118.4167 119.3498 111.1559 111.6603 111.6924 107.343 107.3704 107.3818 119.8731 120.6672 119.4521 119.9916 120.2749 119.7283 119.0077 120.5964 120.3909 120.9673 119.2347 119.7979 120.8078 119.4332 119.7589 112.1521 112.2577 110.6564 106.9303 107.2987 107.2664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 22 22 22 4 4 22 22 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 20 20 20 21 21 21 1 1 9 9 1 1 8 8 6 6 26 26 6 6 27 27 12 12 13 13 11 11 13 13 11 11 11 12 12 12 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 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 2 18 19 2 18 19 8 9 8 9 5 16 17 5 16 17 5 16 17 1 18 19 1 18 19 1 18 19 7 20 21 7 20 21 7 20 21 23 24 25 23 24 25 23 24 25 11 26 11 26 12 27 12 27 10 28 10 28 10 29 10 29 8 28 8 28 9 29 9 29 30 31 32 30 31 32 171.6518 48.6723 -68.6477 35.8205 -87.159 155.5209 27.7358 -157.1062 163.0281 -21.8138 179.9507 57.9917 -58.2511 -58.598 179.443 63.2003 57.5897 -64.3693 179.388 177.2764 -58.8273 58.9229 55.6365 179.5327 -62.7171 -60.687 63.2092 -179.0405 179.9716 58.0412 -58.0398 -57.8417 -179.7722 64.1468 57.9763 -63.9541 179.9649 179.9948 -60.1631 60.0963 -57.9832 61.8588 -177.8817 57.8808 177.7229 -62.0177 174.7457 -4.2473 -0.3686 -179.3616 -174.7626 4.4072 0.5299 179.6997 0.2316 -179.6809 179.2369 -0.6756 -0.555 179.5335 -179.7294 0.3592 -0.2466 179.6653 -179.443 0.4689 0.4096 -179.6792 179.6077 -0.4811 -148.563 -28.142 91.6623 32.2517 152.6727 -87.523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 192 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= 6786 NPrTT= 33741 LenC2= 5921 LenP2D= 19455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.81D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00059 0.00200 0.00298 0.00319 0.00410 0.00525 0.01198 0.01671 0.01829 0.01899 0.02024 0.02061 0.02111 0.02115 0.02137 0.02585 0.03452 0.03499 0.03502 0.04229 0.04792 0.04813 0.04881 0.05492 0.05498 0.05560 0.07108 0.07175 0.08337 0.08381 0.08395 0.09158 0.12140 0.12238 0.12240 0.12521 0.15816 0.15986 0.15999 0.16001 0.16004 0.16008 0.16018 0.16024 0.16054 0.16284 0.17484 0.21843 0.21919 0.22017 0.22035 0.22421 0.23008 0.23472 0.24223 0.25286 0.26651 0.28956 0.29188 0.29591 0.30114 0.32046 0.32270 0.32687 0.32803 0.32823 0.32862 0.32879 0.32896 0.33049 0.33829 0.33974 0.34037 0.34128 0.34373 0.34594 0.34732 0.35048 0.35198 0.35291 0.36563 0.40675 0.41369 0.42807 0.44505 0.44596 0.46220 0.46876 0.50163 RFO step: Lambda=-2.09198487D-08. 1 2 3 0.00167858 0.00000284 0.00000000 0.00000438 0.00000346 0.00000346 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 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 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 2.76584 2.63943 1.92582 2.91838 2.91271 2.09738 2.09732 2.92109 2.09723 2.09718 2.10288 2.10278 2.91729 2.09606 2.09602 2.69283 2.69933 2.08886 2.09081 2.09084 2.66975 2.06838 2.65679 2.07536 2.67513 2.68718 2.87251 2.07415 2.07474 2.09219 2.08669 2.09236 2.16538 2.05546 2.06235 1.96633 1.90835 1.90838 1.90579 1.90648 1.86581 1.97244 1.91035 1.91028 1.90547 1.90527 1.85642 1.93534 1.92674 1.92642 1.90681 1.90618 1.86073 1.96962 1.90541 1.90567 1.91196 1.91231 1.85534 2.12793 2.09694 2.05832 1.94579 1.93732 1.93762 1.88115 1.88112 1.87805 2.09987 2.09925 2.08407 2.10823 2.08327 2.09169 2.04454 2.12530 2.11334 2.13120 2.07220 2.07978 2.12421 2.07665 2.08232 1.94874 1.94207 1.94892 1.87635 1.86724 1.87651 -3.13916 1.02827 -1.02441 0.00363 -2.11212 2.11838 0.00000 3.14135 3.14039 -0.00145 -3.14012 1.01543 -1.01280 -1.01763 3.13792 1.10969 1.01969 -1.10795 -3.13618 3.13773 -1.01800 1.01109 1.01379 3.14125 -1.11285 -1.02099 1.10646 3.13555 3.14124 1.01075 -1.01083 -1.01158 3.14112 1.11954 1.01110 -1.11939 -3.14097 -3.14013 -1.04267 1.04543 -1.01333 1.08412 -3.11097 1.01568 3.11314 -1.08195 3.14068 -0.00151 -0.00067 3.14032 -3.14089 0.00066 0.00047 -3.14117 0.00038 3.14145 -3.14063 0.00045 0.00005 -3.14140 -3.14150 0.00024 0.00014 -3.14093 -3.14110 0.00101 -0.00036 3.14109 3.14089 -0.00084 -2.12150 -0.02491 2.07200 1.02045 3.11704 -1.06923 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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-0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00004 0.00003 -0.00003 -0.00005 -0.00052 -0.00064 -0.00063 0.00214 0.00202 0.00202 0.00131 0.00133 -0.00136 -0.00133 -0.00047 -0.00048 -0.00048 -0.00050 -0.00051 -0.00051 -0.00051 -0.00052 -0.00052 -0.00053 -0.00038 -0.00039 -0.00052 -0.00036 -0.00038 -0.00051 -0.00036 -0.00037 -0.00028 -0.00029 -0.00027 -0.00025 -0.00026 -0.00024 -0.00027 -0.00027 -0.00025 -0.00015 -0.00015 -0.00015 -0.00015 -0.00015 -0.00014 -0.00016 -0.00016 -0.00015 -0.00009 -0.00016 -0.00011 -0.00018 0.00012 0.00016 0.00015 0.00018 -0.00011 0.00004 -0.00004 0.00011 0.00004 -0.00005 0.00000 -0.00009 0.00029 0.00014 0.00060 0.00045 -0.00025 -0.00016 -0.00056 -0.00047 -0.00308 -0.00303 -0.00309 -0.00276 -0.00271 -0.00277 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00002 0.00000 0.00000 0.00003 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0.00012 0.00006 0.00001 0.00002 -0.00003 0.00008 0.00003 0.00013 0.00007 -0.00015 -0.00010 -0.00010 -0.00005 -0.00015 -0.00013 -0.00009 -0.00007 0.00013 0.00008 0.00050 0.00046 0.00002 0.00000 -0.00035 -0.00037 -0.00109 -0.00088 -0.00115 -0.00071 -0.00049 -0.00076 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00003 -0.00005 0.00001 -0.00001 -0.00007 0.00003 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00007 -0.00003 0.00001 -0.00001 0.00000 0.00006 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00009 0.00007 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00006 -0.00003 0.00018 0.00007 -0.00027 -0.00031 -0.00036 -0.00038 -0.00037 -0.00042 -0.00043 -0.00022 -0.00015 -0.00016 -0.00009 -0.00033 -0.00036 -0.00037 -0.00040 -0.00043 -0.00044 -0.00040 -0.00043 -0.00044 -0.00122 -0.00118 -0.00117 -0.00113 -0.00109 -0.00108 -0.00112 -0.00107 -0.00106 -0.00049 -0.00048 -0.00048 -0.00042 -0.00041 -0.00041 -0.00045 -0.00044 -0.00044 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00003 -0.00015 -0.00010 -0.00021 0.00020 0.00019 0.00027 0.00025 -0.00025 -0.00006 -0.00014 0.00006 -0.00010 -0.00018 -0.00009 -0.00016 0.00042 0.00022 0.00110 0.00090 -0.00024 -0.00016 -0.00091 -0.00084 -0.00417 -0.00391 -0.00424 -0.00346 -0.00320 -0.00353 2.76583 2.63939 1.92580 2.91836 2.91271 2.09739 2.09732 2.92109 2.09723 2.09718 2.10288 2.10280 2.91729 2.09606 2.09601 2.69286 2.69932 2.08885 2.09080 2.09084 2.66972 2.06838 2.65683 2.07535 2.67515 2.68715 2.87246 2.07417 2.07473 2.09212 2.08671 2.09242 2.16537 2.05546 2.06235 1.96633 1.90829 1.90845 1.90577 1.90649 1.86581 1.97244 1.91040 1.91026 1.90547 1.90525 1.85641 1.93533 1.92676 1.92640 1.90684 1.90614 1.86074 1.96962 1.90541 1.90567 1.91196 1.91232 1.85534 2.12789 2.09697 2.05832 1.94579 1.93731 1.93763 1.88114 1.88113 1.87805 2.09987 2.09923 2.08409 2.10822 2.08329 2.09168 2.04457 2.12521 2.11341 2.13119 2.07224 2.07976 2.12420 2.07663 2.08235 1.94873 1.94213 1.94889 1.87653 1.86732 1.87623 -3.13947 1.02791 -1.02479 0.00326 -2.11254 2.11795 -0.00022 3.14120 3.14022 -0.00154 -3.14044 1.01507 -1.01316 -1.01803 3.13749 1.10925 1.01929 -1.10838 -3.13662 3.13650 -1.01918 1.00992 1.01266 3.14016 -1.11392 -1.02211 1.10539 3.13449 3.14075 1.01027 -1.01132 -1.01200 3.14071 1.11912 1.01065 -1.11983 -3.14141 -3.14015 -1.04271 1.04540 -1.01336 1.08409 -3.11100 1.01566 3.11310 -1.08198 3.14065 -0.00165 -0.00077 3.14011 -3.14069 0.00084 0.00074 -3.14092 0.00012 3.14139 -3.14076 0.00051 -0.00006 -3.14158 -3.14158 0.00008 0.00056 -3.14071 -3.14000 0.00192 -0.00059 3.14093 3.13998 -0.00168 -2.12568 -0.02883 2.06776 1.01699 3.11384 -1.07276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.007649 0.001679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.400097e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 13 4 6 22 3 4 14 15 5 16 17 18 19 7 20 21 8 9 23 24 25 11 26 12 27 11 12 13 28 29 30 31 32 1.4636 1.3967 1.0191 1.5443 1.5413 1.1099 1.1099 1.5458 1.1098 1.1098 1.1128 1.1127 1.5438 1.1092 1.1092 1.425 1.4284 1.1054 1.1064 1.1064 1.4128 1.0945 1.4059 1.0982 1.4156 1.422 1.5201 1.0976 1.0979 1.1071 1.1042 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 3 3 3 4 4 14 2 2 2 5 5 16 1 1 1 2 2 18 3 3 3 7 7 20 1 1 8 5 5 5 23 23 24 6 6 11 6 6 12 11 11 12 8 8 10 9 9 10 10 10 10 30 30 31 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 6 22 22 4 14 15 14 15 15 5 16 17 16 17 17 2 18 19 18 19 19 7 20 21 20 21 21 8 9 9 23 24 25 24 25 25 11 26 26 12 27 27 12 13 13 10 28 28 10 29 29 30 31 32 31 32 32 124.067 117.7689 118.1641 112.6622 109.3403 109.3422 109.1938 109.2331 106.9032 113.0128 109.4548 109.451 109.1756 109.1637 106.3649 110.8866 110.394 110.3759 109.252 109.2159 106.6119 112.8512 109.1718 109.1868 109.5475 109.5674 106.3033 121.9215 120.1456 117.9329 111.4854 111.0 111.0177 107.7821 107.7804 107.6043 120.3135 120.2779 119.4086 120.7924 119.3627 119.8449 117.1437 121.7708 121.0855 122.109 118.7285 119.1626 121.7085 118.9832 119.3083 111.6544 111.2724 111.6649 107.5068 106.9852 107.5159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 22 22 22 4 4 22 22 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 20 20 20 21 21 21 1 1 9 9 1 1 8 8 6 6 26 26 6 6 27 27 12 12 13 13 11 11 13 13 11 11 11 12 12 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 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 2 18 19 2 18 19 8 9 8 9 5 16 17 5 16 17 5 16 17 1 18 19 1 18 19 1 18 19 7 20 21 7 20 21 7 20 21 23 24 25 23 24 25 23 24 25 11 26 11 26 12 27 12 27 10 28 10 28 10 29 10 29 8 28 8 28 9 29 9 29 30 31 32 30 31 -179.8607 58.9155 -58.6944 0.2081 -121.0158 121.3743 0.0 179.986 179.931 -0.0829 -179.9154 58.1801 -58.0289 -58.3059 179.7896 63.5806 58.4237 -63.4808 -179.6898 179.7787 -58.3273 57.9312 58.0861 179.9802 -63.7613 -58.4986 63.3955 179.6539 179.9796 57.9117 -57.9164 -57.9593 179.9729 64.1447 57.9318 -64.136 -179.9642 -179.9161 -59.7406 59.8986 -58.0598 62.1157 -178.2452 58.1941 178.3697 -61.9912 179.9477 -0.0864 -0.0386 179.9273 -179.9597 0.0375 0.0268 -179.9759 0.0216 179.9919 -179.9446 0.0257 0.0028 -179.989 -179.9945 0.0137 0.0082 -179.9619 -179.9719 0.058 -0.0204 179.9714 179.9598 -0.0484 -121.5531 -1.4274 118.717 58.4675 178.5932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:7,13,5,3,2,11,12,8,9,4,10,6,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:32NCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s6;s6;;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s1;s7;s7;s7;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.477908 0.000000 3.839149 1.533700 0.000000 1.492164 1.536311 2.527350 0.000000 5.011963 2.534516 1.535382 3.895701 0.000000 1.422326 3.800715 5.018697 2.499060 6.313285 0.000000 6.332645 3.894395 2.533136 5.060486 1.526772 7.549332 0.000000 2.477592 4.445741 5.361076 2.936922 6.806013 1.409629 7.856076 0.000000 2.437130 4.864482 6.208055 3.758412 7.387928 1.414728 8.708177 2.437914 0.000000 4.237549 6.575385 7.658664 5.155548 9.043881 2.818463 10.179370 2.434030 2.431680 0.000000 3.740923 5.831065 6.731898 4.322561 8.190377 2.427089 9.210125 1.394713 2.797836 1.402328 0.000000 3.713419 6.152341 7.417586 4.912502 8.674574 2.430344 9.939787 2.801427 1.391679 1.404861 2.418852 0.000000 5.731719 8.060189 9.104001 6.620183 10.512329 4.313358 11.612133 3.803059 3.799167 1.494945 2.517037 2.516636 0.000000 2.690851 1.109372 2.178700 2.176871 2.772862 4.081290 4.192878 4.813184 5.055668 6.867309 6.183842 6.370824 8.352714 0.000000 2.742180 1.107064 2.175680 2.185074 2.762327 4.045124 4.185233 4.908241 4.874643 6.807683 6.237237 6.209835 8.290088 1.768672 0.000000 4.153226 2.178745 1.107239 2.759662 2.175184 5.155015 2.763526 5.377049 6.344550 7.635650 6.681370 7.475383 9.035479 3.098063 2.545415 0.000000 4.124276 2.177502 1.107575 2.760064 2.174621 5.191179 2.763738 5.301975 6.490727 7.699271 6.643737 7.617410 9.104110 2.538757 3.094358 1.766552 0.000000 2.169376 2.188524 2.773373 1.112761 4.201621 2.751395 5.193767 2.958152 3.966092 5.109177 4.234327 4.985378 6.513614 3.104324 2.555107 2.540855 3.101053 0.000000 2.117220 2.184101 2.767806 1.114751 4.195640 2.825766 5.187576 2.824122 4.204994 5.211677 4.180369 5.205149 6.616330 2.535556 3.106829 3.096105 2.534175 1.790055 0.000000 5.123707 2.766165 2.177350 4.192686 1.107943 6.490213 2.167760 7.056827 7.518875 9.263628 8.450914 8.835275 10.743976 2.541362 3.084337 3.093278 2.537464 4.745666 4.393513 0.000000 5.147303 2.767097 2.178011 4.193196 1.107664 6.461908 2.167663 7.114581 7.393258 9.211727 8.481782 8.713558 10.686894 3.099800 2.532005 2.540387 3.093368 4.401079 4.741219 1.767573 0.000000 1.022058 2.559401 4.047676 2.107459 4.997828 2.059823 6.417020 3.333604 2.560463 4.740174 4.481871 3.944310 6.211911 2.724753 2.416289 4.375076 4.553970 2.674076 2.964438 5.086001 4.926080 0.000000 7.180014 4.705131 3.491590 5.995666 2.177166 8.455811 1.095988 8.849958 9.554905 11.142754 10.218166 10.828034 12.592939 4.871967 4.862035 3.773715 3.773607 6.177520 6.171225 2.504642 2.503993 7.165286 0.000000 6.550996 4.226331 2.804425 5.225051 2.183535 7.709855 1.096091 7.864690 8.954353 10.257817 9.195482 10.134399 11.660949 4.422620 4.757624 3.127162 2.580856 5.421200 5.114965 2.536907 3.092034 6.784466 1.766013 0.000000 6.569071 4.226756 2.804331 5.224794 2.183839 7.685447 1.095966 7.915552 8.848777 10.210144 9.222795 10.027952 11.607472 4.765392 4.419970 2.580729 3.127752 5.121511 5.415470 3.092397 2.538325 6.665402 1.766223 1.766435 0.000000 2.733069 4.137120 4.788969 2.632484 6.287722 2.174293 7.196405 1.085854 3.428607 3.411314 2.147929 3.887125 4.664065 4.556246 4.783512 4.780673 4.566917 2.615413 2.200359 6.576721 6.728428 3.704114 8.228663 7.101053 7.240534 0.000000 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15926 0.83101 0.82546 0.78746 0.92662 0.94660 1.19907 0.10069 0.13864 0.46917 1.17427 0.81419 0.72222 0.63016 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0.51345 0.27862 0.51375 0.28157 0.51456 0.28699 0.51484 0.28934 0.50611 0.23064 0.51534 0.26452 0.51484 0.27102 0.51494 0.27141 0.52152 0.24378 0.52099 0.25711 0.52071 0.24960 0.52061 0.24921 0.51373 0.26545 0.51401 0.26412 0.51140 0.25759 -1.6228 0.2856 0.7412 1.8068 -75.4973 -75.0592 -84.9571 -0.6888 0.4307 2.4597 3.0072 3.4453 -6.4525 -0.6888 0.4307 2.4597 62.3921 9.8149 9.7463 21.8747 5.4634 3.6218 2.9265 -0.6468 4.0707 1.4312 -6507.1821 -450.7589 -147.5576 -20.0650 20.1940 -2.4202 6.0933 -6.3311 -4.8854 -1157.6749 -1138.9905 -109.8894 11.2665 3.9488 3.5755 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 0 158.13509999999997 AuxInfo=1/0/N:7,13,5,3,2,11,12,8,9,4,10,6,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:32NCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s6;s6;;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s1;s7;s7;s7;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.475175 0.000000 3.855414 1.544339 0.000000 1.463621 1.541340 2.568074 0.000000 5.052145 2.576992 1.545775 3.951701 0.000000 1.396726 3.815732 5.081695 2.526515 6.379168 0.000000 6.392754 3.955461 2.574107 5.142172 1.543765 7.651941 0.000000 2.467022 4.484356 5.450477 2.970061 6.905027 1.424983 7.991332 0.000000 2.448497 4.905153 6.301942 3.820881 7.476563 1.428426 8.840086 2.444988 0.000000 4.281201 6.664052 7.811182 5.254651 9.194802 2.884616 10.378912 2.475068 2.469861 0.000000 3.749573 5.891110 6.852502 4.382481 8.316138 2.461447 9.379910 1.412772 2.807500 1.415617 0.000000 3.735637 6.210669 7.537149 4.990254 8.787484 2.464376 10.101458 2.816135 1.405914 1.421994 2.421321 0.000000 5.801203 8.175943 9.288908 6.746125 10.694455 4.404669 11.847784 3.872656 3.862225 1.520065 2.565257 2.562172 0.000000 2.710818 1.109887 2.179940 2.175413 2.808319 4.051710 4.246198 4.879723 4.970612 6.892831 6.244813 6.311596 8.401952 0.000000 2.714655 1.109857 2.179942 2.175900 2.809265 4.056268 4.247044 4.883459 4.976214 6.898423 6.249381 6.317545 8.407989 1.783240 0.000000 4.153073 2.181362 1.109807 2.799622 2.179005 5.250700 2.799911 5.440450 6.532796 7.842815 6.801062 7.690981 9.280660 3.096610 2.533508 0.000000 4.149961 2.181295 1.109782 2.798361 2.178831 5.246351 2.799496 5.435927 6.527882 7.836868 6.795663 7.685308 9.274111 2.534101 3.096542 1.776887 0.000000 2.125002 2.178333 2.798005 1.112799 4.239978 2.849095 5.259692 2.950193 4.188578 5.300045 4.300398 5.217799 6.733415 3.093863 2.527093 2.569387 3.125633 0.000000 2.124736 2.177824 2.794272 1.112745 4.236368 2.847387 5.254836 2.947076 4.187251 5.296860 4.296802 5.215619 6.729737 2.528441 3.093810 3.122165 2.563979 1.784525 0.000000 5.169752 2.802668 2.178494 4.237881 1.109185 6.521711 2.181592 7.167527 7.518021 9.361231 8.569976 8.857826 10.867709 2.576547 3.132348 3.092967 2.531982 4.773854 4.426588 0.000000 5.172549 2.802932 2.178673 4.239032 1.109164 6.525546 2.181834 7.171339 7.522598 9.366587 8.574652 8.863085 10.873686 3.131079 2.577892 2.532445 3.092954 4.430351 4.771654 1.775181 0.000000 1.019098 2.545521 4.073935 2.137900 5.018984 2.081607 6.474591 3.371438 2.616856 4.836936 4.541701 4.016429 6.334247 2.523562 2.527171 4.507900 4.505628 2.877775 2.879281 5.005210 5.007491 0.000000 7.247189 4.774235 3.537548 6.082479 2.203424 8.555707 1.105376 8.987763 9.677954 11.336847 10.387800 10.979958 12.822285 4.933999 4.935656 3.816459 3.815391 6.249560 6.244512 2.528670 2.529814 7.215038 0.000000 6.610793 4.278597 2.840339 5.299460 2.198081 7.800132 1.106408 8.021696 9.038686 10.437645 9.378963 10.249853 11.875938 4.468177 4.811712 3.161942 2.612385 5.480379 5.176355 2.547960 3.108292 6.787238 1.786895 0.000000 6.614391 4.279934 2.841853 5.301958 2.198319 7.804914 1.106427 8.026930 9.043936 10.444212 9.385118 10.255961 11.883231 4.812135 4.469439 2.614498 3.163591 5.183875 5.477765 3.108277 2.547711 6.790058 1.786892 1.785718 0.000000 2.725984 4.173457 4.865038 2.642198 6.384841 2.191206 7.321251 1.094541 3.445736 3.455148 2.170841 3.910472 4.735647 4.700439 4.702367 4.751835 4.748554 2.426634 2.423877 6.740927 6.743632 3.736311 8.363615 7.285639 7.290087 0.000000 2.680113 4.928657 6.427068 4.143433 7.427132 2.187451 8.875824 3.442595 1.098233 3.459019 3.905695 2.172437 4.734062 4.848643 4.854318 6.760656 6.756183 4.641813 4.641477 7.372098 7.376458 2.408160 9.622294 9.150427 9.155170 4.360065 0.000000 4.629277 6.558794 7.341674 5.018861 8.855672 3.446886 9.791326 2.165943 3.905033 2.173238 1.097595 3.420730 2.770994 6.981400 6.985387 7.194488 7.189268 4.800212 4.796368 9.173127 9.177631 5.498496 10.839532 9.718740 9.724991 2.477814 5.003249 0.000000 4.609442 7.067321 8.458442 5.949150 9.636593 3.451001 11.002067 3.913970 2.162837 2.180807 3.420944 1.097906 2.765791 7.088466 7.094713 8.652029 8.646224 6.219368 6.217532 9.650643 9.656163 4.710478 11.838854 11.183378 11.189619 5.008356 2.484458 4.335266 0.000000 6.291030 8.692689 9.853919 7.308368 11.225857 4.920734 12.414413 4.531521 4.219886 2.185948 3.309596 2.884734 1.107138 8.965038 8.795241 9.792435 9.943648 7.223217 7.433227 11.437167 11.306461 6.741143 13.368755 12.525091 12.406894 5.424639 4.970774 3.556269 2.816835 0.000000 6.293965 8.544907 9.521893 7.049265 10.987734 4.917169 12.038881 4.082977 4.648184 2.178954 2.671884 3.477883 1.104227 8.846826 8.847365 9.434063 9.432327 6.929088 6.931514 11.223974 11.225844 6.951398 13.055114 12.008726 12.012383 4.749472 5.612635 2.415740 3.835336 1.783422 0.000000 6.290616 8.687082 9.842304 7.300640 11.215979 4.920475 12.400110 4.519700 4.232413 2.186149 3.293725 2.903205 1.107230 8.783932 8.971474 9.938311 9.768899 7.428775 7.205142 11.290825 11.437960 6.746805 13.355558 12.381131 12.517986 5.407315 4.989757 3.530009 2.850782 1.779865 1.783599 0.000000 3.5056737 0.2115674 0.2010488 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= 162 162 162 162 162 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 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 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= 6786 NPrTT= 33741 LenC2= 5883 LenP2D= 19306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.53D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 161 161 161 161 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -522.384034397971 -522.491931787312 -0.107897389340 -522.685515534335 -0.193583747024 -522.683273433144 0.002242101191 -522.697795466377 -0.014522033232 -522.698087998088 -0.000292531711 -522.698093731358 -0.000005733270 -522.698096001912 -0.000002270554 -522.697895293724 0.000200708188 -522.697895399786 -0.000000106062 -522.697895457501 -0.000000057715 -522.697895506232 -0.000000048732 -522.697895507873 -0.000000001641 -522.697895507912 -0.000000000038 -522.697895507961 -0.000000000049 -522.697895508 15 5.202312726164e+02 -2.675472384591e+03 9.012623692518e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 939524096 MDV= 838648489 LenX= 838648489 LenY= 838619824 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.38471107e-01 1.12346292e-01 2.91605017e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 7 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 -0.000626705 -0.016057292 0.012037364 0.004178537 -0.004720698 -0.003590319 -0.001698826 0.003930767 -0.000187018 0.006064626 0.008012200 -0.011387114 -0.000700339 0.000146894 -0.000204970 -0.015120983 0.013864527 -0.007540704 -0.006368866 0.001084641 -0.000079033 -0.007104386 -0.002430633 -0.000888575 -0.001855945 0.000146208 -0.000975852 0.007020925 -0.003479467 0.002293762 0.001496576 -0.002759340 0.000656449 0.002469599 0.003280809 0.001586805 0.010087497 -0.002618867 0.000063837 0.000970517 -0.001730286 -0.000042292 0.000464201 0.000261458 0.003074248 -0.000053413 0.000284942 0.001939525 0.000085866 0.000094980 -0.001707884 0.000575629 0.000427548 0.001191781 -0.002847476 0.003092388 0.003197069 0.000883202 -0.000284153 -0.000971778 0.000890125 0.000219198 0.001186304 -0.000045026 0.003696024 -0.000579375 -0.006332924 0.002378262 -0.000175734 0.000917088 -0.004405575 -0.004955013 0.001273695 -0.002630953 0.006145770 -0.004186708 -0.003566999 -0.000628047 -0.003424892 0.006817536 0.000317199 0.001956544 -0.004847724 0.000019086 0.004140915 0.003158627 0.001369520 0.002437892 0.003663487 0.002405306 0.000020337 -0.004826901 0.000743256 0.004432715 -0.000201606 -0.004313574 0.016057292 0.004482795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -522.703081178496 -522.704021258338 -0.000940079843 -522.704021015619 0.000000242720 -522.704216151291 -0.000195135673 -522.704215918729 0.000000232563 -522.704216337906 -0.000000419177 -522.704216372471 -0.000000034564 -522.704216374651 -0.000000002181 -522.704216374941 -0.000000000290 -522.704216374951 -0.000000000009 -522.704216374957 -0.000000000007 -522.704216375 11 5.198052702766e+02 -2.661766579770e+03 8.946567409724e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 939524096 MDV= 838648489 LenX= 838648489 LenY= 838619824 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -13.999247 -9.931777 -9.927546 -9.900775 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15904 0.83128 0.80846 0.73462 0.94208 0.95610 1.23316 0.10799 0.15559 0.50301 1.17429 0.81420 0.72144 0.63921 0.85849 0.87991 0.92147 0.06754 0.16421 0.20388 1.17431 0.81426 0.72487 0.61103 0.85676 0.87683 0.91874 0.03495 0.13522 0.18624 1.17431 0.81427 0.73041 0.62592 0.82040 0.86564 0.94712 0.05240 0.11009 0.20237 1.17431 0.81429 0.72444 0.60831 0.85191 0.87987 0.91801 0.04977 0.13681 0.19346 1.17441 0.81414 0.76803 0.29717 0.84167 0.93964 0.78697 -0.08720 -0.18261 0.19026 1.17426 0.81436 0.72474 0.68568 0.88814 0.89471 0.91706 0.17536 0.18920 0.23013 1.17431 0.81415 0.74532 0.52341 0.92548 0.90036 0.81138 0.08079 0.10171 0.28775 1.17432 0.81414 0.74419 0.53371 0.91131 0.91031 0.80965 0.10207 0.15405 0.27779 1.17437 0.81412 0.75231 0.38098 0.89099 0.90462 0.79041 -0.12023 -0.25032 0.21666 1.17441 0.81402 0.75115 0.55514 0.91520 0.92866 0.76025 0.09624 0.17464 0.25907 1.17441 0.81407 0.75205 0.54099 0.92155 0.92269 0.76324 0.10970 0.08680 0.25339 1.17421 0.81433 0.72328 0.72789 0.88024 0.92490 0.92037 0.16170 0.25641 0.23186 0.51253 0.28363 0.51257 0.28340 0.51300 0.29756 0.51301 0.29764 0.51368 0.27896 0.51368 0.27905 0.51395 0.29139 0.51396 0.29133 0.50010 0.20871 0.51122 0.27116 0.51073 0.27883 0.51072 0.27881 0.51855 0.24606 0.51626 0.27470 0.51758 0.26254 0.51691 0.26232 0.50904 0.26790 0.51186 0.26804 0.50895 0.26729 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 N 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 -0.431336 -0.444634 -0.333215 -0.342924 -0.351187 0.457524 -0.693636 -0.364652 -0.431551 0.446095 -0.428788 -0.338888 -0.815190 0.203840 0.204037 0.189436 0.189353 0.207359 0.207267 0.194653 0.194708 0.291197 0.217619 0.210437 0.210465 0.235384 0.209037 0.219884 0.220770 0.223064 0.220104 0.223765 0.00000 -8.80919249e-01 2.47895922e-01 -8.87607767e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2391 0.6301 -0.0226 2.3261 -75.9518 -74.9587 -85.0052 -0.5493 -0.0002 -0.3752 2.6868 3.6799 -6.3667 -0.5493 -0.0002 -0.3752 53.8957 11.7875 1.5875 20.5736 6.3381 0.1885 0.0596 1.1442 0.2406 -0.7487 -6709.4836 -448.4693 -132.2371 -14.0053 -0.2048 -4.5767 4.1540 -0.8853 6.9618 -1200.0549 -1179.8675 -108.4473 0.6574 0.7440 5.8726 0 -522.7042164 3.446E-9 1.004E-5 1.997556,2.7358933,-4.7334493,-0.4084206,-0.0001835,-0.2789743 C01 [X(C12H19N1)] -0.8809192 0.2478959 -0.0088761 @ -0.000004219 -0.000004569 0.000006709 -0.000007537 -0.000000640 0.000005181 0.000007000 0.000003507 -0.000001445 0.000003677 -0.000001188 0.000000440 0.000005535 0.000011166 -0.000000478 0.000003994 0.000017751 -0.000012576 -0.000008785 -0.000005916 0.000001446 0.000007857 -0.000010894 -0.000016616 -0.000021633 -0.000007290 -0.000007463 0.000010371 0.000032255 0.000033148 -0.000014185 -0.000010658 0.000010974 0.000022300 -0.000019728 0.000007382 -0.000010669 0.000003171 0.000027932 0.000002585 0.000004168 0.000002329 0.000002454 -0.000000335 0.000003571 -0.000002460 -0.000002018 -0.000003638 -0.000001788 0.000003743 -0.000003657 0.000000716 0.000000281 -0.000001326 0.000001176 0.000003088 -0.000002886 -0.000000078 0.000003950 0.000003650 0.000000173 -0.000002548 0.000003770 0.000001348 -0.000001948 0.000006541 0.000002328 0.000004342 -0.000001507 0.000001125 0.000005973 -0.000003880 0.000000777 0.000002764 -0.000004353 -0.000000009 -0.000000443 -0.000002749 0.000004652 -0.000000289 0.000008888 0.000004055 -0.000004716 0.000003197 -0.000004540 0.000001411 0.000006767 -0.000017860 -0.000000806 -0.000013783 -0.000000471 -0.000007152 -0.000031967 0.000012112 -0.000016432 -0.000023600 158.13509999999997 AuxInfo=1/0/N:7,13,5,3,2,11,12,8,9,4,10,6,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:32NCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s6;s6;;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s1;s7;s7;s7;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000222267 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:7,13,5,3,2,11,12,8,9,4,10,6,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:32NCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s6;s6;;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s1;s7;s7;s7;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13340.inp" -scrdir="/scratch/" chk=000222267-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 000222267 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 14 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 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 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 2 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 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| 0.000049 0.000017 0.021860 0.006497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.482268e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 724.6003531402 168 388 168 49 49 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 0 158.13509999999997 AuxInfo=1/0/N:7,13,5,3,2,11,12,8,9,4,10,6,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:32NCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s6;s6;;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s1;s7;s7;s7;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.475175 0.000000 3.855415 1.544339 0.000000 1.463621 1.541340 2.568074 0.000000 5.052146 2.576993 1.545774 3.951701 0.000000 1.396725 3.815731 5.081695 2.526515 6.379168 0.000000 6.392755 3.955461 2.574107 5.142172 1.543764 7.651941 0.000000 2.467022 4.484356 5.450478 2.970061 6.905027 1.424983 7.991332 0.000000 2.448497 4.905154 6.301943 3.820881 7.476564 1.428427 8.840086 2.444989 0.000000 4.281201 6.664052 7.811182 5.254651 9.194802 2.884616 10.378912 2.475068 2.469861 0.000000 3.749573 5.891109 6.852502 4.382481 8.316137 2.461448 9.379910 1.412771 2.807501 1.415618 0.000000 3.735637 6.210668 7.537149 4.990254 8.787484 2.464376 10.101458 2.816135 1.405913 1.421994 2.421321 0.000000 5.801204 8.175943 9.288909 6.746125 10.694455 4.404670 11.847784 3.872656 3.862225 1.520065 2.565257 2.562173 0.000000 2.710819 1.109887 2.179939 2.175413 2.808318 4.051709 4.246197 4.879723 4.970613 6.892831 6.244813 6.311596 8.401952 0.000000 2.714655 1.109857 2.179942 2.175900 2.809265 4.056268 4.247044 4.883459 4.976215 6.898423 6.249381 6.317545 8.407989 1.783239 0.000000 4.153073 2.181362 1.109807 2.799622 2.179005 5.250699 2.799911 5.440450 6.532797 7.842815 6.801062 7.690981 9.280661 3.096610 2.533508 0.000000 4.149962 2.181295 1.109782 2.798362 2.178831 5.246351 2.799496 5.435928 6.527883 7.836868 6.795663 7.685308 9.274112 2.534101 3.096542 1.776887 0.000000 2.125003 2.178333 2.798006 1.112799 4.239979 2.849094 5.259692 2.950193 4.188578 5.300045 4.300397 5.217799 6.733416 3.093863 2.527094 2.569387 3.125634 0.000000 2.124736 2.177824 2.794272 1.112746 4.236368 2.847387 5.254836 2.947077 4.187252 5.296860 4.296802 5.215619 6.729738 2.528441 3.093811 3.122165 2.563979 1.784525 0.000000 5.169752 2.802668 2.178493 4.237881 1.109185 6.521711 2.181592 7.167527 7.518021 9.361231 8.569976 8.857826 10.867709 2.576546 3.132348 3.092966 2.531982 4.773855 4.426588 0.000000 5.172549 2.802932 2.178672 4.239033 1.109164 6.525545 2.181834 7.171339 7.522598 9.366587 8.574652 8.863085 10.873687 3.131079 2.577892 2.532445 3.092953 4.430352 4.771654 1.775181 0.000000 1.019098 2.545521 4.073935 2.137900 5.018984 2.081607 6.474592 3.371438 2.616856 4.836936 4.541701 4.016429 6.334248 2.523563 2.527172 4.507900 4.505628 2.877775 2.879282 5.005210 5.007491 0.000000 7.247189 4.774235 3.537547 6.082479 2.203424 8.555706 1.105375 8.987763 9.677954 11.336847 10.387799 10.979958 12.822285 4.933998 4.935656 3.816459 3.815390 6.249560 6.244512 2.528670 2.529814 7.215038 0.000000 6.610793 4.278597 2.840339 5.299460 2.198080 7.800131 1.106408 8.021696 9.038686 10.437645 9.378963 10.249853 11.875939 4.468177 4.811711 3.161942 2.612384 5.480380 5.176355 2.547960 3.108292 6.787238 1.786895 0.000000 6.614392 4.279934 2.841854 5.301958 2.198319 7.804914 1.106427 8.026930 9.043936 10.444213 9.385118 10.255962 11.883231 4.812134 4.469440 2.614498 3.163591 5.183876 5.477766 3.108277 2.547711 6.790058 1.786891 1.785719 0.000000 2.725983 4.173456 4.865038 2.642198 6.384841 2.191206 7.321251 1.094541 3.445736 3.455148 2.170841 3.910472 4.735647 4.700439 4.702367 4.751835 4.748554 2.426634 2.423877 6.740927 6.743632 3.736311 8.363615 7.285638 7.290088 0.000000 2.680112 4.928656 6.427068 4.143432 7.427132 2.187451 8.875824 3.442595 1.098233 3.459019 3.905695 2.172437 4.734062 4.848643 4.854318 6.760656 6.756183 4.641812 4.641477 7.372098 7.376458 2.408160 9.622293 9.150427 9.155170 4.360064 0.000000 4.629277 6.558794 7.341675 5.018861 8.855673 3.446886 9.791327 2.165943 3.905033 2.173238 1.097595 3.420730 2.770994 6.981400 6.985388 7.194489 7.189268 4.800212 4.796369 9.173127 9.177632 5.498496 10.839533 9.718740 9.724992 2.477815 5.003249 0.000000 4.609442 7.067321 8.458442 5.949150 9.636593 3.451001 11.002067 3.913970 2.162836 2.180807 3.420944 1.097905 2.765791 7.088467 7.094713 8.652029 8.646224 6.219368 6.217532 9.650643 9.656163 4.710477 11.838854 11.183378 11.189619 5.008356 2.484459 4.335266 0.000000 6.291030 8.692689 9.853919 7.308368 11.225857 4.920735 12.414413 4.531521 4.219886 2.185948 3.309595 2.884734 1.107138 8.965038 8.795241 9.792434 9.943648 7.223216 7.433227 11.437167 11.306461 6.741142 13.368755 12.525090 12.406894 5.424638 4.970774 3.556269 2.816835 0.000000 6.293965 8.544907 9.521893 7.049265 10.987734 4.917169 12.038881 4.082977 4.648184 2.178954 2.671884 3.477883 1.104226 8.846826 8.847366 9.434063 9.432328 6.929088 6.931514 11.223974 11.225845 6.951398 13.055114 12.008726 12.012384 4.749472 5.612635 2.415740 3.835335 1.783421 0.000000 6.290616 8.687081 9.842304 7.300639 11.215979 4.920475 12.400109 4.519700 4.232412 2.186149 3.293725 2.903205 1.107230 8.783932 8.971474 9.938311 9.768899 7.428775 7.205142 11.290825 11.437960 6.746805 13.355557 12.381131 12.517986 5.407315 4.989756 3.530009 2.850782 1.779865 1.783600 0.000000 C12H19N 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 0 158.13509999999997 AuxInfo=1/0/N:7,13,5,3,2,11,12,8,9,4,10,6,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3/rA:32NCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s5;s6;s6;;s8s10;s9s10;s10;s2;s2;s3;s3;s4;s4;s5;s5;s1;s7;s7;s7;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.5056736 0.2115674 0.2010488 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= 6786 NPrTT= 33741 LenC2= 5883 LenP2D= 19306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.53D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 161 161 161 161 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -522.402892931405 -522.504877154560 -0.101984223156 -522.689339942763 -0.184462788203 -522.686463772418 0.002876170345 -522.703731002485 -0.017267230067 -522.703996009091 -0.000265006605 -522.704002813421 -0.000006804330 -522.704005514723 -0.000002701302 -522.704218536314 -0.000213021592 -522.704218559126 -0.000000022812 -522.704218684174 -0.000000125048 -522.704218717876 -0.000000033702 -522.704218724768 -0.000000006892 -522.704218724904 -0.000000000136 -522.704218724923 -0.000000000019 -522.704218724922 0.000000000001 -522.704218725 16 5.198052457752e+02 -2.661766517799e+03 8.946567001583e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 939524096 MDV= 838648205 LenX= 838648205 LenY= 838619540 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= 14196 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103193017. 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= 14196 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= 5.89D-15 1.01D-09 XBig12= 3.20D+02 1.32D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.89D-15 1.01D-09 XBig12= 1.10D+02 2.27D+00. 96 vectors produced by pass 2 Test12= 5.89D-15 1.01D-09 XBig12= 3.49D-01 7.77D-02. 96 vectors produced by pass 3 Test12= 5.89D-15 1.01D-09 XBig12= 1.44D-04 1.32D-03. 42 vectors produced by pass 4 Test12= 5.89D-15 1.01D-09 XBig12= 9.35D-09 1.04D-05. 4 vectors produced by pass 5 Test12= 5.89D-15 1.01D-09 XBig12= 3.47D-13 5.49D-08. 2 vectors produced by pass 6 Test12= 5.89D-15 1.01D-09 XBig12= 2.19D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 432 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.677 3.804 129.976 -0.165 0.043 84.011 312.944 10.401 253.886 -0.407 0.136 136.639 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1235.600S 2017-11-30T22:21:02.000+01:00 -13.99925 -9.93178 -9.92755 -9.90078 -9.89540 -9.89411 -9.88907 -9.88697 -9.88637 -9.88607 -9.88340 -9.88270 -9.87748 -0.84390 -0.75333 -0.72649 -0.68824 -0.66223 -0.65708 -0.61519 -0.58617 -0.55579 -0.52764 -0.52073 -0.50875 -0.46405 -0.43262 -0.43067 -0.40047 -0.39639 -0.38288 -0.37623 -0.36634 -0.35647 -0.35620 -0.35209 -0.34826 -0.32206 -0.31759 -0.31251 -0.29907 -0.29553 -0.29176 -0.28345 -0.28145 -0.27845 -0.23718 -0.20742 -0.15069 -0.02018 0.00018 0.06408 0.08120 0.08562 0.09860 0.10530 0.11609 0.11789 0.12434 0.13572 0.14002 0.14260 0.14846 0.15939 0.15987 0.16459 0.17196 0.17548 0.18132 0.18712 0.19591 0.19942 0.20360 0.20500 0.21208 0.22127 0.23245 0.23809 0.24399 0.26178 0.27236 0.27371 0.27500 0.28631 0.28974 0.29998 0.30798 0.31595 0.32114 0.33426 0.33847 0.34204 0.34582 0.36451 0.37408 0.37476 0.37753 0.39887 0.40397 0.40874 0.42358 0.42740 0.42785 0.43737 0.44758 0.45565 0.46246 0.48536 0.49737 0.49893 0.51423 0.53072 0.53214 0.55708 0.60297 0.64168 0.64853 0.65244 0.67421 0.71098 0.74963 0.78503 0.83729 0.84173 0.88931 0.90648 0.90808 0.94108 0.95248 0.96486 0.98077 0.99176 1.00004 1.00022 1.02865 1.04913 1.06269 1.07084 1.08005 1.08073 1.12237 1.12583 1.13108 1.13149 1.14525 1.16328 1.18146 1.20142 1.28313 1.28935 1.32128 1.34709 1.44912 1.47815 1.55661 22.31338 22.49834 22.56449 22.57221 22.59350 22.62021 22.63008 22.65793 22.67185 22.67808 22.72329 22.80114 31.55565 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 N 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 -0.431356 -0.444651 -0.333215 -0.342900 -0.351196 0.457549 -0.693629 -0.364660 -0.431567 0.446098 -0.428813 -0.338878 -0.815190 0.203842 0.204042 0.189437 0.189355 0.207351 0.207266 0.194656 0.194709 0.291201 0.217618 0.210436 0.210465 0.235388 0.209046 0.219892 0.220772 0.223062 0.220103 0.223766 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.140155 -0.036767 0.045577 0.071717 0.038169 0.457549 -0.055110 -0.129272 -0.222521 0.446098 -0.208921 -0.118105 -0.148259 0.00000 8.81449305e-01 2.46235006e-01 -2.12053119e-05 2.09676987e+02 3.80446115e+00 1.29975780e+02 -1.65438424e-01 4.32688446e-02 8.40113359e+01 0.0003 0.0005 0.0008 5.3160 10.4790 15.2150 21.0763 30.4766 43.4434 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 19.0040 30.4337 43.1576 56.3421 81.0750 105.2166 135.1950 156.7092 160.6365 219.1715 233.0828 277.5632 291.5587 322.4224 356.5541 411.9570 418.1978 477.5114 507.3618 546.8140 638.9906 709.9157 729.0971 754.1803 764.3837 808.1596 811.0371 834.8395 855.2940 894.2646 924.2663 949.5056 974.9005 981.4932 1001.9641 1017.5154 1044.3837 1055.3105 1078.6264 1098.3165 1119.6457 1144.2532 1154.6323 1190.8156 1207.4988 1224.1278 1244.3190 1260.4772 1283.4033 1289.6447 1292.6054 1313.8083 1324.2958 1353.1451 1364.9834 1374.6660 1393.4739 1397.2810 1419.6882 1463.1525 1466.1855 1468.9669 1469.9044 1478.3734 1478.9497 1485.1377 1487.3829 1502.6018 1528.7649 1584.6396 1639.7805 2917.3497 2951.2739 2957.3650 2961.6279 2966.0929 2971.1947 2974.0369 2995.9080 3014.9300 3038.9632 3039.9596 3070.4926 3073.2369 3074.0850 3099.0584 3113.5157 3125.7107 3151.5508 3572.3080 1.1109 2.7921 1.7860 3.7485 3.3133 1.6768 2.5740 3.5120 3.2012 4.3778 1.1167 1.0888 2.9446 4.1275 2.8022 2.9442 3.6759 3.4134 2.3530 4.3466 6.8189 2.7490 1.0714 4.4123 1.1210 1.5886 1.3311 5.2662 1.1780 1.8941 1.3079 1.3551 1.1463 1.4697 2.6839 3.4493 1.5059 2.9348 2.4693 2.4283 1.5441 2.4036 1.5456 1.1038 1.4013 2.7261 1.3155 1.2025 1.5481 1.0574 1.1193 1.3355 1.6469 1.6511 2.4456 2.0091 1.2205 1.2397 3.6287 1.3955 1.0764 1.0806 1.0461 1.0684 1.0420 1.2585 1.0899 1.1126 3.0638 4.8446 6.5575 1.0567 1.1030 1.0588 1.0586 1.0372 1.0589 1.0365 1.0988 1.1031 1.1048 1.0978 1.1008 1.0993 1.0980 1.0864 1.0888 1.0964 1.0943 1.0769 0.0002 0.0015 0.0020 0.0070 0.0128 0.0109 0.0277 0.0508 0.0487 0.1239 0.0357 0.0494 0.1475 0.2528 0.2099 0.2944 0.3788 0.4586 0.3569 0.7657 1.6404 0.8163 0.3356 1.4787 0.3859 0.6113 0.5159 2.1625 0.5077 0.8925 0.6583 0.7198 0.6419 0.8342 1.5875 2.1041 0.9677 1.9257 1.6927 1.7259 1.1405 1.8542 1.2140 0.9222 1.2038 2.4068 1.2000 1.1256 1.5023 1.0362 1.1019 1.3582 1.7017 1.7813 2.6847 2.2369 1.3963 1.4261 4.3091 1.7602 1.3633 1.3739 1.3317 1.3758 1.3429 1.6355 1.4207 1.4800 4.2188 7.1675 10.3887 5.2990 5.6603 5.4562 5.4708 5.3763 5.5078 5.4014 5.8105 5.9079 6.0113 5.9774 6.1144 6.1172 6.1133 6.1474 6.2188 6.3111 6.4039 8.0972 0.2015 0.0129 1.5736 0.0526 3.9298 7.8355 3.1636 0.0458 1.1175 0.2341 0.2318 74.9192 2.5815 10.2414 0.0220 0.0044 0.1642 0.8688 22.1787 1.9453 0.0903 1.2139 12.0323 6.0151 0.4819 60.8179 17.2057 1.6871 0.0506 7.3642 0.3495 0.0959 1.0972 7.0234 0.9148 1.8574 10.0174 1.2737 0.0377 3.6926 13.2006 19.7361 0.0094 11.5499 0.0702 0.1794 3.4779 0.1086 20.4182 0.0046 1.1557 6.9105 35.9744 5.6573 25.6168 31.7169 13.2420 6.8075 7.0004 39.5394 0.5495 0.1986 11.4699 8.5223 12.7629 7.9333 14.2995 70.8628 260.3277 6.4506 142.8166 58.0349 31.6175 0.6620 5.9492 69.4855 111.4280 36.3720 1.6329 1.6452 81.6427 34.6922 90.6801 52.2682 22.4291 19.3845 31.0724 33.3047 18.0495 29.8905 7 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 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.07 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.00 0.03 0.01 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.15 0.46 0.39 -0.01 0.01 -0.47 0.16 -0.47 0.36 0.00 0.00 0.15 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.18 0.00 0.00 -0.14 0.00 0.00 0.09 0.00 0.00 -0.15 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 -0.15 0.05 0.07 0.00 -0.05 -0.07 0.00 -0.07 -0.09 0.13 0.07 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