Gaussian 09 GINC-KIMIK2021 CBGUSER 000000434 EM64L-G09RevD.01 9-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:9,12,4,10,5,6,13,11,8,7,2,3,1/CRV:2.3,4.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:27O1NN2CCCC3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s4;s1s5;s7;s2;s8;s3s8;s10;s3s12;s4;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29774.inp" -scrdir="/scratch/" chk=000000434.chk nprocshared=4 mem=8GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000434 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 12 12 13 7 6 9 20 11 13 5 6 14 15 7 16 17 18 19 8 10 11 21 22 23 12 24 25 13 26 27 1.2286 1.4586 1.456 1.0196 1.3518 1.3519 1.5311 1.53 1.0978 1.0981 1.5222 1.0959 1.0961 1.0966 1.0968 1.4907 1.3712 1.3663 1.0944 1.0948 1.0949 1.3906 1.0852 1.0828 1.3856 1.084 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 11 5 5 5 6 6 14 4 4 4 7 7 16 2 2 2 4 4 18 1 1 5 7 7 10 2 2 2 21 21 22 8 8 12 3 3 8 10 10 13 3 3 12 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 20 20 13 6 14 15 14 15 15 7 16 17 16 17 17 4 18 19 18 19 19 5 8 8 10 11 11 21 22 23 22 23 23 12 24 24 8 25 25 13 26 26 12 27 27 110.8698 109.6336 109.3274 116.3725 112.2997 109.1056 109.3157 109.9446 109.5212 106.4821 113.3969 108.7642 108.2627 108.5869 108.3312 109.4479 110.2147 109.981 110.3131 109.1405 109.2287 107.918 122.2867 119.091 118.6153 119.6635 119.6858 120.6507 109.4309 111.2559 111.5648 107.4484 107.8762 109.1204 118.3594 122.5595 119.0811 122.668 113.098 124.2338 117.9109 121.0244 121.0647 124.0384 115.177 120.7846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 20 20 20 6 6 6 20 20 20 13 13 11 11 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 16 16 17 17 1 1 5 5 7 7 11 11 7 7 10 10 8 8 24 24 10 10 26 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 6 6 6 6 6 6 9 9 9 9 9 9 11 11 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 18 19 4 18 19 21 22 23 21 22 23 8 25 12 27 7 16 17 7 16 17 7 16 17 2 18 19 2 18 19 2 18 19 1 8 1 8 1 8 10 11 10 11 12 24 12 24 3 25 3 25 13 26 13 26 3 27 3 27 179.1954 -60.4288 58.496 58.3929 178.7687 -62.3065 179.458 60.8777 -61.2396 -59.5584 -178.1387 59.7439 -0.0066 179.8474 0.0096 -179.9969 -176.7751 62.3085 -56.5337 61.0681 -59.8483 -178.6906 -55.0086 -175.925 65.2327 -179.8715 59.2483 -58.5239 -58.1923 -179.0725 63.1553 58.4793 -62.4009 179.8269 -1.2611 177.7696 119.7551 -61.2141 -121.4636 57.5671 -0.9413 179.0607 179.9964 -0.0016 -179.9996 -0.0106 -0.0016 179.9874 -179.9991 0.1633 0.0029 -179.8347 0.0042 179.9943 -179.9852 0.0049 -0.0086 179.9983 -179.9987 0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5047 LenP2D= 17017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.18D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00349 0.00408 0.00655 0.00832 0.00916 0.01957 0.02116 0.02243 0.02274 0.02288 0.02332 0.02345 0.02449 0.02478 0.03196 0.03572 0.04072 0.04411 0.04790 0.05113 0.05534 0.07023 0.07593 0.08249 0.09191 0.09638 0.11938 0.12135 0.12751 0.13132 0.14734 0.15978 0.16000 0.16010 0.16087 0.16123 0.16277 0.21791 0.21877 0.22023 0.22344 0.23036 0.23408 0.23716 0.24955 0.25055 0.26605 0.29317 0.29461 0.29991 0.33731 0.33863 0.33945 0.33971 0.34111 0.34127 0.34259 0.34293 0.34363 0.34568 0.35393 0.35442 0.35551 0.35792 0.36905 0.37560 0.44291 0.44532 0.46529 0.47660 0.51130 0.53591 0.54160 0.86635 RFO step: Lambda=-2.56654868D-08. 1 2 0.00107457 0.00000067 0.00000056 0.00000051 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 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 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 2.39129 2.78669 2.78436 1.94369 2.58032 2.58282 2.90807 2.91082 2.09311 2.08742 2.88940 2.10048 2.09747 2.09701 2.12301 2.84892 2.68539 2.68559 2.08696 2.09056 2.11404 2.66012 2.06924 2.07057 2.67680 2.06803 2.07103 2.00418 1.94675 1.96080 2.04546 1.95378 1.90562 1.92349 1.92156 1.90470 1.85198 1.98236 1.92582 1.92526 1.88757 1.89727 1.83964 1.93436 1.88155 1.96845 1.91460 1.90738 1.85530 2.12090 2.09001 2.07225 2.07671 2.15218 2.05430 1.91539 1.91094 1.99743 1.87552 1.88704 1.87339 2.08191 2.06726 2.13402 2.16098 2.00811 2.11409 2.07026 2.11632 2.09660 2.15346 2.01922 2.11050 -3.12625 -1.03072 1.01204 0.90068 2.99621 -1.24421 -3.11571 1.11287 -0.99090 -0.86643 -2.92104 1.25838 0.00090 3.14099 -0.00120 3.14045 3.05705 0.93435 -1.09123 0.92482 -1.19789 3.05972 -1.10286 3.05763 1.03205 3.11940 1.04371 -0.98393 -1.04068 -3.11638 1.13917 0.98536 -1.09034 -3.11797 -0.05862 3.08927 2.08527 -1.05003 -2.20893 0.93896 0.01331 -3.12542 -3.13446 0.00999 -3.13998 0.00183 -0.00108 3.14072 3.13898 -0.00101 0.00022 -3.13978 0.00082 -3.14061 -3.14099 0.00076 0.00035 -3.14130 -3.14140 0.00014 -0.00005 0.00005 0.00003 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00006 0.00003 0.00009 0.00004 0.00005 0.00002 0.00000 0.00000 0.00009 -0.00001 -0.00003 0.00002 0.00003 0.00014 -0.00002 0.00002 0.00001 0.00002 0.00003 0.00005 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00002 -0.00009 -0.00003 0.00001 0.00000 0.00002 0.00009 -0.00009 -0.00003 0.00004 -0.00007 0.00007 0.00009 -0.00001 -0.00007 0.00005 0.00001 0.00001 0.00001 0.00010 -0.00003 -0.00008 -0.00002 0.00001 0.00000 -0.00005 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00010 -0.00011 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00001 0.00000 -0.00002 0.00016 0.00013 0.00013 0.00020 0.00017 0.00017 0.00023 0.00023 0.00020 0.00018 0.00018 0.00015 0.00003 -0.00001 -0.00006 -0.00005 0.00011 0.00029 0.00017 0.00019 0.00037 0.00025 0.00009 0.00027 0.00016 -0.00029 -0.00021 -0.00023 -0.00039 -0.00031 -0.00033 -0.00026 -0.00018 -0.00021 -0.00029 -0.00045 -0.00044 -0.00060 -0.00034 -0.00050 0.00036 0.00042 0.00051 0.00058 0.00002 0.00000 -0.00004 -0.00007 -0.00004 0.00000 0.00002 0.00006 0.00001 0.00000 0.00004 0.00003 0.00004 0.00004 0.00005 0.00004 -0.00003 0.00010 0.00003 0.00000 -0.00007 0.00000 0.00006 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00010 -0.00005 0.00007 -0.00002 0.00000 -0.00002 -0.00006 0.00002 0.00004 0.00000 0.00013 -0.00016 0.00003 -0.00005 0.00004 0.00004 -0.00005 0.00004 -0.00003 -0.00004 0.00002 0.00004 -0.00006 -0.00002 0.00003 0.00000 0.00002 -0.00010 -0.00005 0.00006 0.00007 0.00001 -0.00003 -0.00005 0.00008 0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00004 -0.00007 0.00003 0.00001 0.00011 0.00006 0.00012 0.00022 0.00017 0.00028 0.00026 0.00035 0.00024 0.00022 0.00032 -0.00004 -0.00003 0.00000 -0.00005 -0.00015 0.00003 0.00002 -0.00016 0.00002 0.00001 -0.00017 0.00001 0.00000 0.00025 0.00015 0.00020 0.00026 0.00016 0.00021 0.00024 0.00014 0.00019 -0.00091 -0.00082 -0.00100 -0.00092 -0.00113 -0.00104 0.00077 0.00087 0.00068 0.00079 0.00002 0.00001 -0.00008 -0.00009 -0.00002 -0.00003 0.00008 0.00007 0.00004 0.00004 0.00005 0.00005 0.00000 0.00005 0.00000 0.00005 -0.00010 0.00012 0.00008 0.00004 0.00003 0.00004 0.00011 0.00001 -0.00001 -0.00003 0.00007 0.00003 -0.00006 0.00002 0.00001 0.00014 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00010 -0.00008 -0.00001 -0.00006 0.00001 -0.00001 -0.00003 0.00011 -0.00005 -0.00003 0.00017 -0.00023 0.00011 0.00004 0.00002 -0.00003 0.00000 0.00005 -0.00002 -0.00003 0.00012 0.00001 -0.00013 -0.00004 0.00004 0.00000 -0.00003 -0.00009 -0.00003 0.00008 0.00007 0.00001 -0.00001 0.00005 -0.00004 0.00004 -0.00002 -0.00002 -0.00001 -0.00006 0.00007 0.00006 -0.00007 0.00001 0.00018 0.00024 0.00019 0.00033 0.00039 0.00034 0.00051 0.00049 0.00056 0.00042 0.00040 0.00047 -0.00001 -0.00005 -0.00006 -0.00010 -0.00003 0.00033 0.00020 0.00003 0.00039 0.00026 -0.00008 0.00028 0.00016 -0.00004 -0.00006 -0.00004 -0.00013 -0.00015 -0.00013 -0.00002 -0.00004 -0.00002 -0.00120 -0.00127 -0.00145 -0.00152 -0.00147 -0.00154 0.00112 0.00129 0.00119 0.00136 0.00005 0.00000 -0.00011 -0.00016 -0.00007 -0.00003 0.00010 0.00013 0.00005 0.00004 0.00009 0.00008 0.00004 0.00009 0.00005 0.00009 2.39119 2.78681 2.78444 1.94373 2.58035 2.58286 2.90818 2.91082 2.09310 2.08740 2.88947 2.10051 2.09741 2.09703 2.12302 2.84906 2.68539 2.68562 2.08696 2.09057 2.11405 2.66013 2.06925 2.07059 2.67679 2.06803 2.07104 2.00415 1.94677 1.96070 2.04538 1.95377 1.90557 1.92351 1.92154 1.90467 1.85209 1.98231 1.92579 1.92543 1.88734 1.89738 1.83968 1.93439 1.88153 1.96845 1.91465 1.90735 1.85527 2.12102 2.09003 2.07212 2.07667 2.15221 2.05430 1.91536 1.91085 1.99740 1.87560 1.88711 1.87340 2.08190 2.06730 2.13399 2.16102 2.00810 2.11406 2.07026 2.11626 2.09667 2.15352 2.01915 2.11052 -3.12607 -1.03048 1.01223 0.90101 2.99660 -1.24387 -3.11520 1.11335 -0.99035 -0.86601 -2.92065 1.25884 0.00089 3.14094 -0.00126 3.14035 3.05702 0.93468 -1.09103 0.92485 -1.19749 3.05998 -1.10293 3.05791 1.03220 3.11936 1.04365 -0.98397 -1.04081 -3.11652 1.13904 0.98533 -1.09038 -3.11800 -0.05982 3.08800 2.08382 -1.05155 -2.21040 0.93742 0.01444 -3.12413 -3.13327 0.01135 -3.13993 0.00184 -0.00120 3.14057 3.13892 -0.00105 0.00032 -3.13965 0.00087 -3.14057 -3.14090 0.00084 0.00040 -3.14121 -3.14135 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.004973 0.001075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.146735e-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 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 12 12 13 7 6 9 20 11 13 5 6 14 15 7 16 17 18 19 8 10 11 21 22 23 12 24 25 13 26 27 1.2654 1.4747 1.4734 1.0286 1.3654 1.3668 1.5389 1.5403 1.1076 1.1046 1.529 1.1115 1.1099 1.1097 1.1234 1.5076 1.421 1.4212 1.1044 1.1063 1.1187 1.4077 1.095 1.0957 1.4165 1.0944 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 9 11 5 5 5 6 6 14 4 4 4 7 7 16 2 2 2 4 4 18 1 1 5 7 7 10 2 2 2 21 21 22 8 8 12 3 3 8 10 10 13 3 3 12 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 20 20 13 6 14 15 14 15 15 7 16 17 16 17 17 4 18 19 18 19 19 5 8 8 10 11 11 21 22 23 22 23 23 12 24 24 8 25 25 13 26 26 12 27 27 114.8312 111.5405 112.3455 117.1961 111.9435 109.1842 110.208 110.0972 109.1312 106.1105 113.5807 110.3413 110.309 108.1499 108.7056 105.4038 110.8309 107.805 112.7836 109.6984 109.2846 106.3006 121.5187 119.749 118.7313 118.9866 123.3107 117.7025 109.7437 109.4889 114.4441 107.4593 108.1193 107.3373 119.2845 118.445 122.2705 123.8152 115.0565 121.1282 118.6173 121.2564 120.1263 123.3843 115.6929 120.9229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 20 20 20 6 6 6 20 20 20 13 13 11 11 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 16 16 17 17 1 1 5 5 7 7 11 11 7 7 10 10 8 8 24 24 10 10 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 6 6 6 6 6 6 9 9 9 9 9 9 11 11 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 18 19 4 18 19 21 22 23 21 22 23 8 25 12 27 7 16 17 7 16 17 7 16 17 2 18 19 2 18 19 2 18 19 1 8 1 8 1 8 10 11 10 11 12 24 12 24 3 25 3 25 13 26 13 26 3 27 3 -179.1209 -59.0559 57.9859 51.6054 171.6704 -71.2878 -178.5168 63.7625 -56.7746 -49.6426 -167.3633 72.0996 0.0518 179.9654 -0.0686 179.9345 175.1562 53.5343 -62.5229 52.988 -68.6339 175.3089 -63.189 175.1891 59.1319 178.7286 59.7999 -56.3751 -59.6266 -178.5553 65.2698 56.4568 -62.4718 -178.6468 -3.3586 177.0023 119.477 -60.1622 -126.5622 53.7986 0.7627 -179.0733 -179.5915 0.5724 -179.9074 0.1049 -0.0621 179.9501 179.8506 -0.058 0.0125 -179.8961 0.0471 -179.9437 -179.9656 0.0435 0.0201 -179.9832 -179.9889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:9,12,4,10,5,6,13,11,8,7,2,3,1/CRV:2.3,4.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:27O1NN2CCCC3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s4;s1s5;s7;s2;s8;s3s8;s10;s3s12;s4;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.134075 0.000000 4.729031 7.999950 0.000000 2.810625 2.451652 5.770787 0.000000 2.413427 3.820511 4.247121 1.531112 0.000000 4.328591 1.458613 6.604056 1.529971 2.542221 0.000000 1.228620 5.002987 3.735321 2.551953 1.522214 3.909196 0.000000 2.347904 6.354450 2.384984 3.930820 2.590918 5.130259 1.490702 0.000000 6.522930 1.455968 8.935804 3.754737 4.941909 2.400106 6.267790 7.528457 0.000000 2.769235 7.476840 2.795321 5.026533 3.845777 6.349907 2.474986 1.371188 8.728698 0.000000 3.571212 6.678177 1.351840 4.420560 2.900223 5.304989 2.471094 1.366292 7.666650 2.378462 0.000000 4.157803 8.711202 2.417514 6.272475 4.962081 7.501384 3.743713 2.371755 9.899313 1.390565 2.728675 0.000000 4.914501 8.885048 1.351876 6.529678 5.067542 7.554944 4.180816 2.690527 9.936108 2.378511 2.297527 1.385581 0.000000 2.771258 2.692614 6.199416 1.097828 2.156358 2.166085 2.801829 4.220348 4.046759 5.175187 4.865091 6.469043 6.850361 0.000000 2.706698 2.688444 6.155239 1.098053 2.159223 2.160853 2.758466 4.168651 4.049583 5.110718 4.825909 6.403874 6.793830 1.759252 0.000000 3.101368 4.122402 4.125173 2.150540 1.095906 2.790616 2.140467 2.857790 5.088481 4.144474 2.863735 5.120410 5.058225 2.470302 3.056786 0.000000 3.107479 4.085479 4.070784 2.144231 1.096145 2.736796 2.137341 2.827662 5.040001 4.121919 2.810984 5.087574 5.012590 3.051103 2.502282 1.789544 0.000000 4.731733 2.103170 6.483437 2.154920 2.771774 1.096633 4.174081 5.239175 2.657276 6.500225 5.249298 7.564741 7.503183 3.066285 2.498512 3.143155 2.511567 0.000000 4.774382 2.107406 6.522070 2.156151 2.767454 1.096767 4.205011 5.280984 2.647008 6.553501 5.282436 7.621327 7.553256 2.511063 3.063664 2.565969 3.057954 1.773574 0.000000 5.094097 1.019564 8.274625 2.639423 4.066860 2.041185 5.104454 6.505389 2.035180 7.552719 6.940269 8.826750 9.089403 2.442882 2.971693 4.260985 4.568240 2.949218 2.413059 0.000000 7.204461 2.092332 9.943587 4.541583 5.856230 3.348152 7.091563 8.420526 1.094444 9.564987 8.652289 10.784757 10.899257 4.696677 4.695373 6.051023 6.007370 3.652550 3.651852 2.374755 0.000000 6.849365 2.115207 8.905013 4.096194 5.117038 2.678379 6.491325 7.660768 1.094774 8.896977 7.685714 10.007059 9.956280 4.632156 4.285085 5.340202 4.976476 2.465252 3.024679 2.954031 1.764900 0.000000 6.871007 2.119079 8.939362 4.094361 5.116662 2.685874 6.508430 7.689191 1.094895 8.932974 7.713347 10.048865 9.997110 4.275842 4.632989 5.025803 5.280730 3.052723 2.462354 2.407688 1.769822 1.783978 0.000000 2.504899 7.567712 3.880428 5.153498 4.229693 6.595910 2.719764 2.158606 8.906661 1.085239 3.376443 2.139719 3.362854 5.164614 5.095272 4.647621 4.638303 6.840967 6.897253 7.557696 9.654802 9.146609 9.182388 0.000000 3.961167 6.100576 2.036791 4.060194 2.556517 4.666799 2.743020 2.168845 6.946073 3.384957 1.082831 3.809010 3.243855 4.620632 4.599656 2.348874 2.287187 4.526391 4.541899 6.440759 7.976635 6.908011 6.926782 4.311310 0.000000 4.841480 9.630989 3.390623 7.181661 5.944917 8.473701 4.630548 3.365046 10.863376 2.159281 3.812341 1.083988 2.155203 7.312457 7.242207 6.133808 6.104994 8.563624 8.625438 9.705793 11.716503 10.993650 11.039239 2.476810 4.891874 0.000000 5.987539 9.916353 2.062188 7.586748 6.105925 8.562031 5.264511 3.774746 10.926872 3.374438 3.261350 2.153081 1.084952 7.916960 7.859815 6.042627 5.994624 8.468226 8.519641 10.136688 11.909220 10.913181 10.957199 4.276051 4.093513 2.500219 0.000000 2.5784476 0.2724630 0.2481671 -9.94656 -9.93094 -9.92776 -9.92619 -9.91311 -9.90899 -9.90283 -9.88962 -0.97983 -0.89214 -0.83100 -0.76378 -0.73544 -0.71603 -0.65083 -0.60686 -0.59312 -0.57491 -0.54299 -0.50968 -0.47834 -0.46075 -0.44767 -0.43657 -0.42128 -0.41322 -0.39856 -0.39184 -0.38004 -0.37634 -0.36265 -0.35947 -0.34202 -0.33457 -0.32854 -0.30915 -0.30041 -0.29435 -0.27512 -0.26157 -0.22107 -0.20515 -0.16574 -0.10136 -0.07075 -0.01676 0.06471 0.07721 0.09025 0.09609 0.10801 0.11932 0.12350 0.12563 0.12749 0.14154 0.15655 0.16527 0.17064 0.17796 0.18012 0.19074 0.19130 0.20171 0.20859 0.22253 0.22724 0.23715 0.24137 0.25085 0.25256 0.25788 0.26505 0.27863 0.28578 0.29566 0.30215 0.31195 0.31688 0.33223 0.33746 0.34355 0.35094 0.36380 0.37080 0.38090 0.39126 0.39764 0.40239 0.41444 0.43771 0.46165 0.46650 0.46968 0.47765 0.49350 0.50930 0.52452 0.55931 0.57109 0.57572 0.61200 0.62404 0.62564 0.64710 0.66532 0.67779 0.71398 0.74801 0.79383 0.80467 0.82329 0.85756 0.86231 0.87783 0.90312 0.91386 0.93189 0.95392 0.97854 0.98420 1.00199 1.03200 1.03556 1.07095 1.08909 1.09414 1.12841 1.15547 1.15677 1.16446 1.19316 1.21851 1.27467 1.31839 1.37608 1.42439 1.47976 1.54344 1.66153 22.32470 22.47061 22.53299 22.56647 22.58091 22.60922 22.63609 22.67173 22.69052 22.75822 31.51357 31.51953 41.53943 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 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 -18.76245 -14.00953 -13.97490 -9.99472 -9.94701 -9.94656 -9.93094 -9.92776 -9.92619 -9.91311 -9.90899 -9.90283 -9.88962 -0.97983 -0.89214 -0.83100 -0.76378 -0.73544 -0.71603 -0.65083 -0.60686 -0.59312 -0.57491 -0.54299 -0.50968 -0.47834 -0.46075 -0.44767 -0.43657 -0.42128 -0.41322 -0.39856 -0.39184 -0.38004 -0.37634 -0.36265 -0.35947 -0.34202 -0.33457 -0.32854 -0.30915 -0.30041 -0.29435 -0.27512 -0.26157 -0.22107 -0.20515 -0.16574 -0.10136 -0.07075 -0.01676 0.06471 0.07721 0.09025 0.09609 0.10801 0.11932 0.12350 0.12563 0.12749 0.14154 0.15655 0.16527 0.17064 0.17796 0.18012 0.19074 0.19130 0.20171 0.20859 0.22253 0.22724 0.23715 0.24137 0.25085 0.25256 0.25788 0.26505 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0.06098 -0.00042 0.00009 -0.00006 -0.00007 0.00916 -0.00504 -0.02833 -0.00070 0.00355 0.02772 0.00882 0.00069 -0.03803 0.06782 0.02732 0.01828 -0.02904 -0.02964 -0.02275 -0.01434 -0.00244 0.00783 0.08905 0.07107 0.06399 -0.00759 0.02830 -0.01082 -0.01405 -0.07161 -0.02986 0.04805 0.02489 0.01581 -0.01101 -0.00179 0.03333 0.12125 -0.02979 0.04391 0.04481 0.03361 0.00840 -0.01163 0.00916 -0.06125 0.07731 -0.06558 0.04952 -0.04380 -0.04329 0.03146 -0.05802 -0.03247 0.03179 0.01975 0.05081 0.09912 0.08186 -0.02175 0.00461 -0.09559 -0.03008 0.00383 0.02581 -0.06421 -0.00972 0.02119 0.00229 -0.13797 0.00016 0.17911 -0.03570 -0.00559 0.00124 -0.07177 -0.10250 -0.03123 -0.00592 -0.01519 -0.07127 0.06740 0.20429 0.58721 0.16102 -0.43358 0.27389 0.25127 -0.23625 0.54493 0.41195 -0.82151 0.19368 0.34366 -0.25437 0.50799 0.10937 0.05077 0.02079 0.01475 0.00629 -0.00937 0.00505 0.00399 0.00196 0.00350 0.00140 0.00428 -0.00093 0.01434 0.00111 0.00021 0.00174 0.00005 0.00082 0.00199 0.00138 -0.00019 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-0.02247 -0.07745 -0.02033 -0.50355 -1.51934 -0.37319 0.80791 -0.97679 -0.92679 0.79236 -1.85716 -1.46191 2.72705 -0.43944 -0.54276 1.02772 -1.92064 -0.31658 -0.17605 -0.07923 -0.07636 -0.05286 0.05820 -0.02259 -0.01918 -0.02994 -0.03797 -0.02011 0.03618 0.00962 -0.10383 -0.00803 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13248 0.85919 0.97437 0.85613 1.35400 1.09099 0.94669 0.43930 0.19748 0.34028 1.15937 0.83096 0.84094 0.74549 0.90022 1.01083 1.13920 0.06608 0.23207 0.33073 1.15977 0.83029 0.89305 0.73733 0.93964 1.17557 0.81038 -0.13291 0.28605 0.28183 1.17424 0.81418 0.72365 0.61564 0.84643 0.89284 0.94120 0.06361 0.10904 0.21752 1.17420 0.81412 0.72394 0.64528 0.87728 0.90528 0.92440 0.08709 0.15679 0.20433 1.17430 0.81421 0.73240 0.60872 0.82110 0.88545 0.94257 0.02027 0.12679 0.25626 1.17458 0.81367 0.79274 0.34718 0.94298 0.87561 0.66411 0.06016 0.04825 0.17041 1.17426 0.81377 0.76028 0.38298 0.92906 0.94324 0.79461 -0.11354 -0.22357 0.23288 1.17423 0.81437 0.73515 0.67123 0.87016 0.88793 0.94650 0.15089 0.16968 0.22903 1.17435 0.81396 0.75945 0.52154 0.93633 0.97989 0.71780 -0.00379 0.19710 0.19288 1.17433 0.81392 0.76281 0.55446 0.91592 0.95870 0.74852 0.14559 0.18888 0.20858 1.17435 0.81409 0.75756 0.49304 0.94865 0.93665 0.75602 0.07377 -0.00808 0.23862 1.17441 0.81411 0.77264 0.48559 0.93587 0.92476 0.73872 0.15528 0.15519 0.21211 0.51654 0.27760 0.51259 0.24430 0.51245 0.25171 0.51239 0.25399 0.52050 0.26990 0.52280 0.30077 0.51335 0.24000 0.51758 0.25150 0.51710 0.25553 0.52046 0.28875 0.51322 0.19484 0.52375 0.19871 0.51756 0.23780 0.52134 0.22464 -0.3228 0.9032 -1.1547 1.5011 -66.3027 -87.0578 -78.0255 12.3561 -6.1430 1.8115 10.8260 -9.9292 -0.8968 12.3561 -6.1430 1.8115 -81.3488 -14.3499 0.5309 -6.3843 -17.4277 -25.8572 -6.9249 -2.7063 0.5907 9.0946 -4515.4563 -626.8005 -108.4101 87.4040 -131.3954 28.0558 1.3813 4.0343 1.1799 -967.1729 -888.4236 -110.5747 43.9763 0.3922 -9.8779 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 0 164.11979999999994 AuxInfo=1/0/N:9,12,4,10,5,6,13,11,8,7,2,3,1/CRV:2.3,4.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:27O1NN2CCCC3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s4;s1s5;s7;s2;s8;s3s8;s10;s3s12;s4;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.178137 0.000000 4.859194 8.179157 0.000000 2.826606 2.482490 5.920082 0.000000 2.441740 3.852187 4.390732 1.538885 0.000000 4.351340 1.474653 6.765738 1.540337 2.551942 0.000000 1.265416 5.048245 3.845372 2.566823 1.529004 3.927717 0.000000 2.401523 6.413328 2.458446 3.961526 2.612815 5.163605 1.507584 0.000000 6.604029 1.473418 9.190470 3.832261 5.034419 2.484041 6.362731 7.644261 0.000000 2.827863 7.571424 2.844352 5.089308 3.907430 6.421409 2.523603 1.421048 8.877438 0.000000 3.705351 6.833966 1.365445 4.554859 3.026948 5.438590 2.577929 1.421151 7.887513 2.432432 0.000000 4.234528 8.833551 2.450537 6.362488 5.053687 7.604191 3.814630 2.440878 10.083839 1.407677 2.770442 0.000000 5.035657 9.053936 1.366769 6.666700 5.202331 7.705338 4.288799 2.781224 10.176166 2.428596 2.332036 1.416499 0.000000 2.660729 2.740705 6.339858 1.107629 2.171459 2.184485 2.759700 4.213903 4.133072 5.173014 4.994354 6.503418 6.956808 0.000000 2.852457 2.699685 6.318615 1.104617 2.182366 2.169810 2.852978 4.258404 4.089202 5.248488 4.980107 6.553929 6.966010 1.768062 0.000000 3.136211 4.143006 4.249700 2.189256 1.111525 2.758965 2.152245 2.869409 5.154133 4.203370 2.960862 5.207294 5.180370 2.574246 3.104094 0.000000 3.178783 4.175489 4.175070 2.187647 1.109934 2.828629 2.158318 2.832228 5.207903 4.177494 2.888618 5.165683 5.118907 3.095785 2.523310 1.767157 0.000000 4.841979 2.099231 6.664203 2.180907 2.797507 1.109691 4.248092 5.318762 2.714703 6.637172 5.396745 7.728335 7.693434 3.100515 2.520865 3.081780 2.618629 0.000000 4.736815 2.172524 6.652561 2.185819 2.769107 1.123450 4.177409 5.265877 2.790267 6.566461 5.379992 7.669260 7.659911 2.556691 3.097511 2.505059 3.151730 1.787004 0.000000 5.043270 1.028558 8.473556 2.652796 4.109451 2.084783 5.111587 6.544538 2.093143 7.598748 7.115860 8.911775 9.252133 2.475105 2.917475 4.361705 4.660673 2.972386 2.565997 0.000000 7.256546 2.118955 10.186381 4.601415 5.933919 3.425322 7.166625 8.518880 1.104370 9.690026 8.862959 10.945907 11.122135 4.756987 4.716958 6.117082 6.160947 3.719313 3.790114 2.389848 0.000000 6.972640 2.117175 9.181546 4.172837 5.218462 2.775783 6.612887 7.804129 1.106276 9.084027 7.922258 10.231447 10.228101 4.716754 4.310641 5.399410 5.154450 2.540806 3.186461 2.986229 1.782300 0.000000 6.989737 2.187835 9.240554 4.238111 5.268217 2.804608 6.648881 7.848554 1.118704 9.121760 7.978813 10.274497 10.280711 4.449000 4.737382 5.147840 5.500007 3.112249 2.644665 2.600651 1.799884 1.792468 0.000000 2.476537 7.579534 3.938976 5.133590 4.216637 6.585734 2.696785 2.168113 8.963910 1.094992 3.422002 2.196933 3.440763 5.056212 5.172681 4.644267 4.638578 6.913446 6.823835 7.492677 9.683223 9.249175 9.277665 0.000000 4.085666 6.255442 2.081404 4.196592 2.683664 4.803935 2.833862 2.197768 7.171590 3.440312 1.095699 3.865206 3.301400 4.776425 4.727134 2.443101 2.354745 4.650915 4.662923 6.643440 8.196137 7.138553 7.202014 4.346965 0.000000 4.917153 9.754508 3.427160 7.272709 6.040342 8.578503 4.706745 3.444203 11.046411 2.185815 3.863985 1.094353 2.181775 7.336708 7.401946 6.228021 6.192181 8.738629 8.670402 9.777484 11.872796 11.222081 11.261476 2.560154 4.958062 0.000000 6.116588 10.104438 2.089970 7.740253 6.258309 8.733946 5.384130 3.876576 11.191858 3.431859 3.306082 2.191591 1.095944 8.041520 8.042246 6.184490 6.119099 8.679204 8.651425 10.322229 12.156920 11.211889 11.266870 4.368121 4.165421 2.528959 0.000000 2.5218518 0.2621111 0.2389855 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= 155 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5028 LenP2D= 16876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.33D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.143372404455 -573.226679196333 -0.083306791879 -573.310212047593 -0.083532851260 -572.820242132536 0.489969915057 -573.342213432244 -0.521971299707 -573.387845592708 -0.045632160464 -573.389156659352 -0.001311066644 -573.389322609217 -0.000165949865 -573.389329515551 -0.000006906334 -573.389472567809 -0.000143052258 -573.389472243915 0.000000323894 -573.389472807912 -0.000000563997 -573.389472826452 -0.000000018541 -573.389472847957 -0.000000021504 -573.389472848800 -0.000000000843 -573.389472848884 -0.000000000084 -573.389472848890 -0.000000000007 -573.389472848893 -0.000000000002 -573.389472849 18 5.715236226976e+02 -2.799470785514e+03 9.225423689247e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 1073741824 MDV= 994750792 LenX= 994750792 LenY= 994725387 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27011108e-01 3.55340443e-01 -4.54288143e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011568156 -0.051110053 0.000300000 0.000609498 -0.001873138 0.011058231 -0.004937223 0.014128879 -0.000104528 -0.003529859 -0.001427952 0.002421717 0.006495047 -0.008385256 -0.000150552 -0.011031575 -0.011571745 0.000511581 -0.002301248 0.033148111 0.000629339 0.046035761 -0.013809405 -0.001518279 0.010978668 -0.005299639 0.001371904 -0.026866414 -0.026152633 0.000939041 -0.011627280 0.040325017 -0.000597005 -0.007010675 -0.014434705 0.000376008 -0.014451447 0.018238219 0.000149322 0.001067177 -0.004813620 -0.004499313 0.002030808 -0.002948026 0.002772128 -0.002911150 0.008940944 -0.003894319 -0.002725980 0.008753600 0.003102339 0.002040635 0.004182679 0.005795654 -0.004314976 0.013161630 -0.010475211 -0.000354112 -0.009979522 -0.004670952 0.007021858 -0.002162832 0.000683930 -0.001596968 0.003368175 0.004717694 0.003098542 0.013381885 -0.008994327 0.007494188 -0.005042400 -0.000060967 0.008958718 0.001313949 -0.000144831 -0.006177557 -0.003010870 0.000176171 -0.007562593 0.003078708 0.000105227 0.051110053 0.012371914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.404546809130 -573.404563212495 -0.000016403365 -573.404562446601 0.000000765894 -573.404563395641 -0.000000949040 -573.404563412384 -0.000000016743 -573.404563417634 -0.000000005250 -573.404563417891 -0.000000000257 -573.404563417913 -0.000000000022 -573.404563417926 -0.000000000013 -573.404563418 9 5.705520695967e+02 -2.773351390906e+03 9.101091217751e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 1073741824 MDV= 994750792 LenX= 994750792 LenY= 994725387 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= 12561 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 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 -18.765255 -14.015769 -13.976886 -10.001442 -9.956512 -9.955257 -9.939457 -9.938025 -9.933449 -9.919105 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0.817497 0.850425 0.855324 0.870532 0.898642 0.907234 0.928688 0.947684 0.970055 0.976607 1.004855 1.018243 1.021482 1.067000 1.071665 1.080543 1.126236 1.133897 1.146267 1.158193 1.179263 1.198578 1.261198 1.293799 1.358890 1.409908 1.468349 1.531305 1.657532 22.317911 22.460590 22.522201 22.552619 22.567057 22.592554 22.622866 22.653441 22.678876 22.716380 31.503758 31.508875 41.532727 29.117016 22.046401 22.049665 15.955745 15.954174 15.955781 15.953029 15.954470 15.954997 15.959320 15.955619 15.958699 15.957228 2.617997 1.837158 1.757719 1.751952 1.531163 1.574296 1.530892 1.605240 1.545297 1.575326 1.369361 1.459011 1.273036 1.435332 1.129279 1.196701 1.281618 1.259607 1.430879 1.160122 1.522673 1.075271 1.757461 1.158603 1.458655 1.291848 1.477631 1.355201 1.442882 1.089637 1.363800 1.325167 2.075200 2.159533 1.628347 1.746405 1.601677 1.795406 1.170547 1.145795 1.862231 1.158702 1.247580 1.342489 1.375596 1.131741 1.161921 1.318138 1.248689 1.113518 1.062474 1.170430 1.380167 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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 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 -18.76526 -14.01577 -13.97689 -10.00144 -9.95651 -9.95526 -9.93946 -9.93803 -9.93345 -9.91910 -9.91613 -9.90890 -9.89536 -0.96043 -0.88114 -0.81616 -0.75338 -0.72875 -0.71005 -0.64834 -0.60493 -0.58790 -0.57191 -0.54009 -0.50534 -0.47897 -0.45410 -0.44125 -0.43296 -0.41638 -0.40743 -0.39739 -0.38625 -0.37439 -0.37182 -0.36060 -0.35298 -0.34444 -0.32990 -0.32549 -0.31193 -0.30270 -0.29245 -0.27248 -0.25676 -0.22297 -0.20888 -0.16292 -0.11054 -0.07478 -0.02640 0.06446 0.07679 0.08014 0.09092 0.10192 0.11210 0.11859 0.12025 0.12379 0.13102 0.14686 0.15897 0.16658 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0.29686 -0.13810 1.56325 -1.12531 -1.78349 2.63994 -0.61915 -0.52407 0.66893 -1.90733 0.41669 -0.09859 -0.08425 -0.07116 -0.03451 0.05367 -0.01294 -0.02996 0.04181 -0.04293 -0.01768 0.02671 0.00847 -0.10634 -0.00417 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13255 0.85914 0.97692 0.87287 1.34722 1.06696 0.94786 0.44822 0.21363 0.35054 1.15934 0.83107 0.83353 0.74212 0.89059 0.97176 1.18378 0.07883 0.20021 0.40318 1.15982 0.83027 0.89430 0.74971 0.93088 1.16499 0.81192 -0.11731 0.28337 0.28638 1.17427 0.81420 0.72311 0.62640 0.84022 0.88785 0.93913 0.06352 0.10856 0.21716 1.17424 0.81414 0.72276 0.65936 0.87178 0.89742 0.91699 0.08529 0.15886 0.20456 1.17436 0.81425 0.73075 0.61980 0.80901 0.87981 0.93068 0.02060 0.13047 0.23807 1.17465 0.81371 0.79093 0.37750 0.93163 0.86293 0.65511 0.04839 0.03967 0.18008 1.17437 0.81386 0.75522 0.45832 0.90826 0.91850 0.77839 -0.11037 -0.21374 0.24355 1.17429 0.81443 0.73327 0.67943 0.84911 0.88867 0.93654 0.13832 0.17962 0.23247 1.17443 0.81401 0.76082 0.54144 0.92089 0.96764 0.70557 -0.00785 0.18699 0.20218 1.17442 0.81399 0.76212 0.57818 0.90272 0.93936 0.73765 0.14304 0.18312 0.21696 1.17440 0.81414 0.75714 0.51320 0.93816 0.92365 0.75142 0.06891 -0.00461 0.24394 1.17447 0.81416 0.77289 0.50411 0.92939 0.90767 0.73100 0.14019 0.14778 0.21730 0.51105 0.27830 0.51019 0.25078 0.50570 0.26068 0.50700 0.25611 0.51562 0.28197 0.51197 0.31974 0.50583 0.23968 0.51289 0.26421 0.51300 0.26199 0.51075 0.30065 0.50831 0.20569 0.51825 0.21996 0.51271 0.24944 0.51548 0.23568 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 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.215901 -0.294414 0.005669 -0.394411 -0.505403 -0.347810 0.125382 0.273640 -0.626141 -0.266121 -0.451565 -0.180347 -0.338939 0.210648 0.239027 0.233621 0.236888 0.202417 0.168288 0.254484 0.222896 0.225010 0.188595 0.286007 0.261782 0.237852 0.248845 0.00000 -1.13941348e-01 2.85061235e-01 -3.82344393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2896 0.7246 -0.9718 1.2463 -65.4971 -86.4664 -79.4614 10.7695 -4.9736 1.3603 11.6445 -9.3248 -2.3198 10.7695 -4.9736 1.3603 -76.5673 -15.5769 2.2861 -0.9693 -26.9790 -25.1566 -7.9366 -3.0121 0.7948 8.4130 -4628.9489 -639.3131 -110.9968 59.7938 -108.8445 32.5432 -5.9986 6.9616 -5.7430 -993.6215 -942.9709 -113.6320 39.6739 3.6302 -8.7948 0 -573.4045634 6.654E-9 1.872E-5 8.6574236,-6.9327447,-1.7246789,8.0068565,-3.697726,1.0113436 C01 [X(C10H14N2O1)] -0.1139413 0.2850612 -0.3823444 @ -0.000013511 0.000044296 -0.000003186 0.000007812 -0.000035256 0.000032801 0.000011906 0.000025634 -0.000002254 0.000018183 -0.000024412 0.000006782 0.000000977 0.000021048 0.000052486 -0.000047590 0.000012827 -0.000006237 0.000025045 -0.000079257 -0.000029511 0.000012612 0.000015374 0.000019407 0.000050933 0.000020620 -0.000017000 -0.000025977 -0.000003404 0.000007126 -0.000034314 0.000009729 -0.000008918 0.000003566 0.000007690 0.000000188 0.000003794 -0.000021226 -0.000005177 -0.000002304 0.000005564 -0.000002323 -0.000000303 0.000009160 -0.000003467 -0.000011613 -0.000003075 -0.000013740 -0.000006850 0.000007285 -0.000018158 0.000006598 0.000007789 0.000001002 -0.000000443 -0.000000750 0.000000393 0.000009764 -0.000008503 -0.000014033 -0.000006011 -0.000008833 0.000001193 -0.000011747 -0.000003353 0.000002574 -0.000008019 -0.000001165 0.000003275 0.000005246 -0.000002985 -0.000001326 0.000008095 0.000001703 -0.000002814 0.000001084 -0.000003497 0.000000107 0.000003066 0.000006998 0.000000807 164.11979999999994 AuxInfo=1/0/N:9,12,4,10,5,6,13,11,8,7,2,3,1/CRV:2.3,4.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:27O1NN2CCCC3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s4;s1s5;s7;s2;s8;s3s8;s10;s3s12;s4;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000000434 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:9,12,4,10,5,6,13,11,8,7,2,3,1/CRV:2.3,4.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:27O1NN2CCCC3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s4;s1s5;s7;s2;s8;s3s8;s10;s3s12;s4;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1488.inp" -scrdir="/scratch/" chk=000000434-Freq.chk nprocshared=12 mem=21GB #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 000000434 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000107 0.000025 0.036534 0.011422 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.116057e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 719.2856587069 158 368 158 48 48 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 27 27 27 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 0 164.11979999999994 AuxInfo=1/0/N:9,12,4,10,5,6,13,11,8,7,2,3,1/CRV:2.3,4.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:27O1NN2CCCC3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s4;s1s5;s7;s2;s8;s3s8;s10;s3s12;s4;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.178138 0.000000 4.859194 8.179157 0.000000 2.826606 2.482490 5.920082 0.000000 2.441740 3.852188 4.390732 1.538885 0.000000 4.351341 1.474653 6.765738 1.540337 2.551943 0.000000 1.265417 5.048246 3.845371 2.566823 1.529003 3.927717 0.000000 2.401523 6.413328 2.458446 3.961526 2.612814 5.163605 1.507583 0.000000 6.604029 1.473417 9.190470 3.832261 5.034419 2.484041 6.362731 7.644260 0.000000 2.827862 7.571424 2.844352 5.089307 3.907430 6.421408 2.523602 1.421048 8.877438 0.000000 3.705351 6.833966 1.365446 4.554859 3.026948 5.438590 2.577928 1.421151 7.887513 2.432431 0.000000 4.234528 8.833550 2.450537 6.362487 5.053686 7.604191 3.814629 2.440877 10.083839 1.407676 2.770441 0.000000 5.035656 9.053936 1.366769 6.666700 5.202331 7.705338 4.288799 2.781224 10.176166 2.428597 2.332036 1.416499 0.000000 2.660729 2.740706 6.339857 1.107628 2.171458 2.184485 2.759700 4.213903 4.133072 5.173013 4.994353 6.503417 6.956807 0.000000 2.852457 2.699685 6.318615 1.104616 2.182366 2.169810 2.852978 4.258403 4.089202 5.248488 4.980106 6.553928 6.966010 1.768061 0.000000 3.136212 4.143006 4.249700 2.189256 1.111525 2.758965 2.152245 2.869410 5.154132 4.203370 2.960862 5.207294 5.180371 2.574245 3.104093 0.000000 3.178783 4.175489 4.175071 2.187647 1.109934 2.828629 2.158318 2.832229 5.207902 4.177494 2.888618 5.165683 5.118907 3.095784 2.523309 1.767157 0.000000 4.841980 2.099231 6.664203 2.180908 2.797507 1.109691 4.248092 5.318762 2.714702 6.637171 5.396745 7.728334 7.693434 3.100515 2.520865 3.081780 2.618629 0.000000 4.736816 2.172525 6.652561 2.185819 2.769108 1.123450 4.177410 5.265877 2.790267 6.566462 5.379992 7.669260 7.659912 2.556691 3.097512 2.505058 3.151730 1.787004 0.000000 5.043270 1.028558 8.473556 2.652795 4.109451 2.084783 5.111587 6.544538 2.093143 7.598747 7.115860 8.911774 9.252133 2.475106 2.917475 4.361705 4.660672 2.972385 2.565997 0.000000 7.256546 2.118955 10.186381 4.601415 5.933919 3.425322 7.166625 8.518880 1.104370 9.690025 8.862958 10.945906 11.122134 4.756987 4.716958 6.117081 6.160946 3.719313 3.790113 2.389847 0.000000 6.972641 2.117174 9.181545 4.172837 5.218462 2.775783 6.612887 7.804129 1.106276 9.084027 7.922257 10.231446 10.228100 4.716754 4.310641 5.399409 5.154450 2.540805 3.186460 2.986228 1.782300 0.000000 6.989737 2.187835 9.240554 4.238110 5.268217 2.804608 6.648881 7.848554 1.118704 9.121759 7.978812 10.274496 10.280710 4.449000 4.737382 5.147839 5.500006 3.112249 2.644664 2.600650 1.799883 1.792468 0.000000 2.476537 7.579535 3.938976 5.133591 4.216637 6.585735 2.696785 2.168113 8.963910 1.094992 3.422002 2.196933 3.440763 5.056212 5.172681 4.644267 4.638578 6.913447 6.823836 7.492678 9.683223 9.249175 9.277665 0.000000 4.085666 6.255442 2.081404 4.196592 2.683664 4.803935 2.833861 2.197768 7.171590 3.440312 1.095698 3.865205 3.301399 4.776425 4.727134 2.443101 2.354746 4.650915 4.662923 6.643440 8.196137 7.138553 7.202014 4.346965 0.000000 4.917153 9.754508 3.427160 7.272709 6.040341 8.578503 4.706744 3.444203 11.046411 2.185815 3.863986 1.094353 2.181776 7.336707 7.401945 6.228021 6.192182 8.738629 8.670402 9.777484 11.872796 11.222081 11.261475 2.560153 4.958062 0.000000 6.116587 10.104438 2.089969 7.740252 6.258308 8.733946 5.384129 3.876575 11.191857 3.431858 3.306082 2.191591 1.095943 8.041519 8.042245 6.184490 6.119099 8.679203 8.651425 10.322229 12.156919 11.211889 11.266870 4.368120 4.165420 2.528959 0.000000 C10H14N2O 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 0 164.11979999999994 AuxInfo=1/0/N:9,12,4,10,5,6,13,11,8,7,2,3,1/CRV:2.3,4.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:27O1NN2CCCC3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s4;s1s5;s7;s2;s8;s3s8;s10;s3s12;s4;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5218517 0.2621111 0.2389855 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= 5671 NPrTT= 28756 LenC2= 5028 LenP2D= 16876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.33D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.171553175409 -573.246292632095 -0.074739456686 -573.314175425158 -0.067882793064 -572.883036111181 0.431139313978 -573.368151848656 -0.485115737476 -573.404200584377 -0.036048735720 -573.404449257377 -0.000248673000 -573.404468437607 -0.000019180230 -573.404483870974 -0.000015433367 -573.404565335789 -0.000081464815 -573.404564848255 0.000000487534 -573.404565528588 -0.000000680333 -573.404565530202 -0.000000001613 -573.404565546171 -0.000000015969 -573.404565546748 -0.000000000578 -573.404565546794 -0.000000000046 -573.404565546805 -0.000000000011 -573.404565547 17 5.705520763205e+02 -2.773351446553e+03 9.101091459787e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81002005. IVT= 96604 IEndB= 96604 NGot= 2818572288 MDV= 2739580044 LenX= 2739580044 LenY= 2739554639 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913422. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 2.97D+02 9.64D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 9.61D+01 3.06D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 5.89D-01 9.71D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 1.95D-04 1.55D-03. 47 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 3.16D-08 1.79D-05. 5 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 1.85D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 5.31D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 378 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.473 4.801 121.144 -0.001 0.518 69.429 274.924 23.403 269.363 -0.612 1.440 112.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT794.900S 2017-04-15T00:55:09.000+02:00 -18.76526 -14.01577 -13.97688 -10.00144 -9.95651 -9.95526 -9.93946 -9.93803 -9.93345 -9.91910 -9.91613 -9.90890 -9.89536 -0.96043 -0.88114 -0.81616 -0.75338 -0.72875 -0.71005 -0.64834 -0.60493 -0.58790 -0.57191 -0.54009 -0.50534 -0.47897 -0.45410 -0.44125 -0.43296 -0.41638 -0.40743 -0.39739 -0.38625 -0.37439 -0.37182 -0.36060 -0.35298 -0.34444 -0.32990 -0.32549 -0.31193 -0.30270 -0.29244 -0.27248 -0.25676 -0.22297 -0.20888 -0.16292 -0.11054 -0.07478 -0.02640 0.06446 0.07679 0.08014 0.09092 0.10192 0.11210 0.11858 0.12025 0.12379 0.13102 0.14686 0.15897 0.16658 0.17226 0.17320 0.18387 0.18686 0.19334 0.19616 0.21361 0.21994 0.22694 0.23711 0.24744 0.25049 0.25577 0.25879 0.27248 0.28487 0.28827 0.30095 0.30985 0.31236 0.32728 0.33343 0.34133 0.34656 0.35331 0.36805 0.37025 0.37421 0.38552 0.39643 0.39980 0.42435 0.44494 0.45494 0.46465 0.46510 0.47416 0.49205 0.51826 0.55404 0.55677 0.56450 0.58497 0.61080 0.61809 0.62540 0.64493 0.66709 0.70982 0.73759 0.78272 0.79638 0.81749 0.85042 0.85532 0.87053 0.89864 0.90723 0.92869 0.94768 0.97005 0.97661 1.00486 1.01824 1.02148 1.06700 1.07166 1.08055 1.12624 1.13390 1.14627 1.15819 1.17926 1.19858 1.26120 1.29380 1.35889 1.40991 1.46835 1.53130 1.65753 22.31791 22.46059 22.52220 22.55262 22.56706 22.59255 22.62287 22.65344 22.67887 22.71638 31.50376 31.50888 41.53273 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 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.215895 -0.294407 0.005655 -0.394401 -0.505391 -0.347825 0.125356 0.273623 -0.626146 -0.266127 -0.451543 -0.180351 -0.338926 0.210644 0.239028 0.233627 0.236890 0.202419 0.168294 0.254481 0.222896 0.225010 0.188596 0.286013 0.261784 0.237853 0.248844 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.215895 -0.039926 0.005655 0.055271 -0.034875 0.022889 0.125356 0.273623 0.010356 0.019886 -0.189759 0.057501 -0.090083 0.00000 -1.08638309e-01 -2.74038807e-01 3.91814231e-01 1.82473013e+02 4.80063453e+00 1.21143863e+02 -8.70871473e-04 5.17789197e-01 6.94287242e+01 -6.1724 -2.3577 -0.0011 -0.0009 -0.0008 9.8711 30.6245 45.9877 59.4709 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6029 45.8541 59.4591 62.6879 112.8260 127.1972 156.3860 166.6077 218.7467 234.8869 283.3133 365.0999 380.0413 409.2351 423.9017 494.4847 571.0935 606.5153 640.2719 675.4986 716.2591 753.4215 784.1011 818.5498 871.3536 927.1522 953.3728 964.2715 979.6565 1004.5121 1010.8030 1026.4871 1047.2248 1067.5848 1080.7601 1102.2092 1107.3518 1132.4356 1166.8384 1188.8464 1200.1789 1225.6154 1263.2380 1277.6637 1282.6176 1311.1144 1330.8300 1346.5720 1378.3430 1405.3249 1432.5539 1436.1531 1450.3768 1460.9876 1466.4385 1470.3336 1488.3643 1498.3377 1544.4144 1575.9183 1600.4309 2819.7441 2867.6595 2955.4543 2980.6228 2999.1210 3004.9453 3011.1962 3069.2757 3075.1770 3134.6555 3138.8750 3152.5996 3171.8613 3450.3662 4.0305 1.7696 4.0760 4.3455 2.5531 1.9146 3.4878 4.0434 4.0415 1.2559 4.5818 2.7474 4.2193 3.9080 4.3345 4.3399 2.4328 7.5892 1.4488 4.6884 1.9835 1.2025 5.3869 1.5053 1.4664 1.4096 3.0037 1.4615 3.0257 3.5690 1.3692 3.3097 2.2502 1.8971 2.1849 1.5800 1.2973 1.7373 3.3672 1.4485 1.4990 1.9945 1.2082 1.1668 1.5597 10.1514 1.3533 1.5694 1.5372 1.9951 1.1296 1.1497 1.1940 1.9940 1.0825 1.0794 1.0629 1.0694 5.5797 5.9782 8.4880 1.0717 1.0568 1.0605 1.0844 1.0782 1.0810 1.0748 1.1011 1.0991 1.0876 1.0919 1.0914 1.1002 1.0746 0.0022 0.0022 0.0085 0.0101 0.0191 0.0183 0.0503 0.0661 0.1139 0.0408 0.2167 0.2158 0.3591 0.3856 0.4589 0.6252 0.4675 1.6449 0.3499 1.2604 0.5995 0.4022 1.9514 0.5942 0.6560 0.7139 1.6085 0.8007 1.7109 2.1218 0.8242 2.0547 1.4539 1.2739 1.5037 1.1309 0.9373 1.3127 2.7011 1.2062 1.2722 1.7652 1.1360 1.1222 1.5118 10.2815 1.4122 1.6767 1.7207 2.3215 1.3658 1.3971 1.4798 2.5076 1.3716 1.3749 1.3873 1.4145 7.8413 8.7475 12.8094 5.0203 5.1201 5.4579 5.6763 5.7139 5.7511 5.7420 6.1112 6.1238 6.2967 6.3382 6.3911 6.5214 7.5373 1.2159 2.9152 2.9840 2.5060 4.7359 1.9327 0.0642 2.3225 2.2557 1.5290 12.9112 1.0176 7.8750 0.8747 6.0318 8.7514 0.3375 0.8870 113.7832 14.8540 33.4320 23.2505 3.7607 30.9034 0.3007 0.7045 9.0900 0.5048 40.6198 6.8879 0.5884 9.4644 1.1396 4.8995 0.4890 13.3318 5.5948 14.4894 37.4313 2.3842 1.9781 57.9144 1.3287 27.4083 97.6351 3.0416 2.8545 74.8470 3.6039 32.3841 20.4269 1.5210 24.0593 2.0586 7.7000 8.1129 18.8645 5.5818 7.8843 80.4809 66.8753 112.8227 172.9015 32.9949 23.6323 13.7012 23.9094 52.2485 37.8329 39.7830 17.4754 10.9398 4.9470 21.9503 0.9085 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 -0.11 0.00 0.00 0.06 0.00 0.00 0.08 0.00 0.00 0.18 0.00 0.00 0.04 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 -0.20 0.00 0.00 -0.15 0.00 0.00 0.14 0.00 0.00 -0.24 0.00 0.00 -0.14 0.04 0.03 0.05 -0.06 -0.04 0.05 0.03 0.08 0.24 -0.02 -0.07 0.25 -0.07 -0.05 0.09 0.09 0.06 0.09 0.06 0.03 -0.16 0.00 0.00 -0.33 -0.09 -0.04 -0.17 0.11 0.05 -0.17 0.00 0.00 -0.21 0.00 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