Gaussian 09 GINC-KIMIK2063 CBGUSER 000283904 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,7,9,6,10,4,5,11,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,13.3,15.1,16.1/rA:30O1OO1CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s1s5;s7;s8;s2s3s9;s10;s10;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s9;s9;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12266.inp" -scrdir="/scratch/" chk=000283904.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283904 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 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 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 8 11 30 11 5 6 7 17 6 8 18 19 20 9 21 22 10 11 23 24 12 13 14 25 15 26 16 27 16 28 29 1.215 1.3791 0.9937 1.2089 1.5301 1.5159 1.5135 1.1021 1.5208 1.5002 1.1046 1.0894 1.0882 1.5317 1.1118 1.11 1.495 1.4988 1.1155 1.1126 1.402 1.4043 1.3974 1.0907 1.3968 1.0936 1.3993 1.0886 1.3988 1.0887 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 6 6 7 4 4 6 6 8 4 4 5 5 19 4 4 4 9 9 21 1 1 5 7 7 7 11 11 23 8 8 12 2 2 3 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 30 7 17 7 17 17 8 18 8 18 18 19 20 19 20 20 9 21 22 21 22 22 5 10 10 11 23 24 23 24 24 12 13 13 3 9 9 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29 112.8707 119.6927 116.4117 120.1423 117.6047 113.2295 118.8017 117.7626 119.2691 118.6065 113.0102 119.2283 120.345 119.4568 118.7743 110.6007 111.8208 110.8744 109.0807 109.6739 109.4899 105.7093 121.7775 121.3318 116.8823 111.9153 110.9198 110.7112 109.3389 108.9577 104.7345 121.9482 118.2661 119.7796 119.2758 109.3189 131.3987 119.954 120.3011 119.7442 120.139 119.2357 120.6247 120.1029 119.9142 119.9828 119.9063 119.9743 120.1191 120.1151 119.9254 119.9594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 7 7 17 17 7 7 17 17 5 5 5 6 6 6 17 17 17 8 8 18 18 4 4 6 6 18 18 4 4 4 21 21 21 22 22 22 1 1 5 5 7 7 23 23 24 24 8 8 13 13 8 8 12 12 10 10 25 25 10 10 26 26 12 12 27 27 13 13 28 28 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 9 8 18 8 18 19 20 19 20 9 21 22 9 21 22 9 21 22 19 20 19 20 1 10 1 10 1 10 11 23 24 11 23 24 11 23 24 12 13 12 13 2 3 2 3 2 3 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 1.1387 -179.6931 -141.3492 1.1668 0.8505 143.3665 141.6769 -0.9542 -3.238 -145.8691 79.5503 -43.1888 -159.1991 149.8939 27.1547 -88.8556 -63.7684 173.4924 57.4821 0.8124 141.2719 -143.8805 -3.421 9.5028 -171.5363 78.7623 -102.2768 -134.6917 44.2692 -79.5602 42.8465 158.672 43.8597 166.2665 -77.908 159.4263 -78.1669 37.6585 -159.7523 19.3477 21.2818 -159.6182 171.8994 -9.0679 48.5954 -132.3719 -65.331 113.7017 179.4442 -0.2308 0.3575 -179.3175 -179.7631 -0.0636 -0.643 179.0565 0.1327 -179.9632 179.8095 -0.2863 0.4364 -179.7441 -179.2589 0.5606 -0.3411 179.7488 179.7548 -0.1553 0.0559 179.9659 -179.7633 0.1467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7029 LenP2D= 23350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.38D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00339 0.00447 0.00655 0.01058 0.01669 0.01816 0.01918 0.01973 0.02061 0.02085 0.02102 0.02108 0.02115 0.02121 0.02122 0.02331 0.02609 0.02984 0.03234 0.03624 0.03821 0.04192 0.04464 0.04868 0.05103 0.05741 0.08154 0.08579 0.09663 0.10006 0.10503 0.12490 0.13405 0.14434 0.15445 0.15966 0.16000 0.16001 0.16010 0.16159 0.17034 0.18662 0.21930 0.22001 0.22053 0.23455 0.23582 0.24258 0.24988 0.25667 0.25950 0.26393 0.27876 0.29768 0.30038 0.30820 0.32053 0.32339 0.32412 0.32535 0.32611 0.33245 0.33469 0.33991 0.34394 0.34595 0.34802 0.34880 0.34968 0.34978 0.35208 0.35353 0.40063 0.41586 0.43255 0.45707 0.45875 0.46718 0.47543 0.48703 0.50101 0.80478 0.99349 RFO step: Lambda=-1.09133212D-08. 1 2 0.00040990 0.00000010 0.00000005 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.40836 2.64641 1.88233 2.36693 2.95375 2.86307 2.87994 2.07471 2.92735 2.82400 2.06111 2.06643 2.06847 2.91941 2.09111 2.09384 2.84474 2.86776 2.08748 2.09578 2.68745 2.68738 2.66915 2.06898 2.66113 2.06944 2.67237 2.07058 2.67704 2.07043 2.07118 1.90992 2.09476 1.97509 2.11478 2.00436 2.02088 2.05153 2.01502 2.04875 2.03313 2.06014 2.05058 2.07230 2.01263 2.03383 2.02657 1.98355 1.91915 1.89465 1.90918 1.88805 1.86527 2.09623 2.09888 2.08807 1.98491 1.94635 1.92453 1.89132 1.85941 1.85049 2.14788 2.05549 2.07971 2.12251 1.93755 2.22274 2.09606 2.10842 2.07839 2.10506 2.05825 2.11987 2.10030 2.08872 2.09417 2.09375 2.09478 2.09466 2.09141 2.09570 2.09608 0.00319 3.11698 -2.48263 0.07694 0.00509 2.56466 2.53838 -0.05055 -0.03022 -2.61915 1.52458 -0.62211 -2.65700 2.77276 0.62607 -1.40882 -0.94689 -3.09359 1.15471 0.03296 2.49901 -2.55312 -0.08707 -0.69945 2.44411 0.46203 -2.67760 3.03938 -0.10025 -1.28656 0.85851 2.90946 0.86558 3.01066 -1.22158 2.89130 -1.24681 0.80414 2.91697 -0.20875 -0.22659 2.93087 2.80378 -0.36759 0.62883 -2.54254 -1.35565 1.75617 -3.13015 -0.01564 -0.00463 3.10988 3.13823 -0.00178 0.01186 -3.12815 -0.00601 3.13759 -3.12098 0.02261 -0.00841 3.13288 3.13155 -0.01035 0.00954 -3.13382 -3.13406 0.00577 -0.00234 3.14102 3.13955 -0.00027 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 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-0.00005 0.00002 0.00004 0.00003 0.00006 -0.00006 -0.00004 -0.00046 -0.00056 -0.00040 -0.00050 -0.00027 -0.00037 -0.00012 -0.00017 -0.00018 -0.00016 -0.00021 -0.00022 -0.00017 -0.00022 -0.00023 0.00055 0.00047 0.00066 0.00057 0.00013 0.00026 0.00018 0.00031 0.00018 0.00032 -0.00010 -0.00006 -0.00002 0.00003 0.00007 0.00005 -0.00001 -0.00003 0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00004 0.00006 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00001 -0.00004 0.00005 0.00002 -0.00002 0.00006 0.00001 0.00000 -0.00004 0.00007 0.00002 -0.00001 0.00002 -0.00007 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00004 -0.00001 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0.00004 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 2.40841 2.64637 1.88233 2.36693 2.95374 2.86311 2.87991 2.07470 2.92714 2.82405 2.06113 2.06643 2.06847 2.91945 2.09112 2.09383 2.84466 2.86770 2.08749 2.09578 2.68744 2.68741 2.66914 2.06898 2.66111 2.06944 2.67236 2.07057 2.67704 2.07042 2.07117 1.90995 2.09472 1.97511 2.11469 2.00440 2.02096 2.05152 2.01503 2.04883 2.03318 2.06005 2.05068 2.07230 2.01269 2.03392 2.02641 1.98354 1.91912 1.89468 1.90911 1.88815 1.86525 2.09617 2.09885 2.08817 1.98481 1.94634 1.92456 1.89136 1.85951 1.85044 2.14791 2.05548 2.07969 2.12247 1.93761 2.22272 2.09608 2.10842 2.07838 2.10507 2.05822 2.11990 2.10030 2.08872 2.09416 2.09375 2.09478 2.09466 2.09141 2.09570 2.09608 0.00319 3.11702 -2.48264 0.07673 0.00520 2.56457 2.53838 -0.05038 -0.03030 -2.61906 1.52479 -0.62179 -2.65666 2.77280 0.62622 -1.40865 -0.94679 -3.09336 1.15495 0.03310 2.49907 -2.55301 -0.08704 -0.69991 2.44362 0.46165 -2.67800 3.03908 -0.10056 -1.28661 0.85842 2.90933 0.86544 3.01048 -1.22180 2.89116 -1.24699 0.80391 2.91758 -0.20818 -0.22596 2.93147 2.80367 -0.36766 0.62879 -2.54254 -1.35571 1.75614 -3.13019 -0.01569 -0.00465 3.10986 3.13825 -0.00178 0.01185 -3.12818 -0.00599 3.13759 -3.12096 0.02262 -0.00838 3.13289 3.13159 -0.01032 0.00954 -3.13382 -3.13404 0.00578 -0.00236 3.14100 3.13955 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.001684 0.000410 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.881053e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 8 11 30 11 5 6 7 17 6 8 18 19 20 9 21 22 10 11 23 24 12 13 14 25 15 26 16 27 16 28 29 1.2744 1.4004 0.9961 1.2525 1.5631 1.5151 1.524 1.0979 1.5491 1.4944 1.0907 1.0935 1.0946 1.5449 1.1066 1.108 1.5054 1.5176 1.1046 1.109 1.4221 1.4221 1.4125 1.0949 1.4082 1.0951 1.4142 1.0957 1.4166 1.0956 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 6 6 7 4 4 6 6 8 4 4 5 5 19 4 4 4 9 9 21 1 1 5 7 7 7 11 11 23 8 8 12 2 2 3 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 30 7 17 7 17 17 8 18 8 18 18 19 20 19 20 20 9 21 22 21 22 22 5 10 10 11 23 24 23 24 24 12 13 13 3 9 9 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29 109.4304 120.0207 113.1644 121.1682 114.8414 115.7876 117.5443 115.452 117.3848 116.49 118.0375 117.4893 118.7342 115.3151 116.53 116.1137 113.6493 109.9589 108.5554 109.3879 108.1774 106.8718 120.105 120.2571 119.6378 113.7268 111.5176 110.2676 108.3646 106.5362 106.0252 123.0644 117.7709 119.1586 121.6107 111.0133 127.3538 120.0956 120.8036 119.083 120.6113 117.9291 121.4595 120.3384 119.6746 119.9869 119.9629 120.0221 120.015 119.8288 120.0749 120.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 7 7 17 17 7 7 17 17 5 5 5 6 6 6 17 17 17 8 8 18 18 4 4 6 6 18 18 4 4 4 21 21 21 22 22 22 1 1 5 5 7 7 23 23 24 24 8 8 13 13 8 8 12 12 10 10 25 25 10 10 26 26 12 12 27 27 13 13 28 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 11 11 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 9 8 18 8 18 19 20 19 20 9 21 22 9 21 22 9 21 22 19 20 19 20 1 10 1 10 1 10 11 23 24 11 23 24 11 23 24 12 13 12 13 2 3 2 3 2 3 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 0.1825 178.59 -142.244 4.4085 0.2918 146.9444 145.4384 -2.8962 -1.7316 -150.0662 87.3521 -35.6444 -152.2349 158.8674 35.8709 -80.7196 -54.253 -177.2495 66.16 1.8883 143.1825 -146.2828 -4.9887 -40.0754 140.0371 26.4726 -153.4149 174.1439 -5.7436 -73.7147 49.1888 166.6997 49.5943 172.4978 -69.9913 165.6594 -71.4371 46.0737 167.1303 -11.9607 -12.9824 167.9266 160.6446 -21.0616 36.0294 -145.6768 -77.673 100.6208 -179.3445 -0.896 -0.2655 178.183 179.8073 -0.1021 0.6796 -179.2298 -0.3441 179.7704 -178.8192 1.2953 -0.4819 179.5009 179.4243 -0.5929 0.5467 -179.5545 -179.5682 0.3306 -0.134 179.9672 179.8832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:16,14,15,12,13,7,9,6,10,4,5,11,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,13.3,15.1,16.1/rA:30O1OO1CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s1s5;s7;s8;s2s3s9;s10;s10;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s9;s9;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.129826 0.000000 4.681232 2.234703 0.000000 2.900240 4.330536 3.422946 0.000000 2.376330 4.447470 3.104449 1.530060 0.000000 3.257047 5.538008 4.133276 1.515897 1.520837 0.000000 4.216940 3.709335 2.921155 1.513477 2.631702 2.625394 0.000000 1.215045 4.975762 4.023366 2.608368 1.500234 2.606656 3.895097 0.000000 4.439285 2.348646 2.470708 2.521883 3.342539 3.879926 1.531654 4.299286 0.000000 2.366534 5.824745 4.649113 3.949711 2.552248 3.579874 5.140383 1.494999 5.524671 0.000000 4.540432 1.379105 1.208889 3.200233 3.338302 4.299744 2.511211 4.178581 1.498844 5.095601 0.000000 3.610911 6.460408 4.863773 4.446905 2.955964 3.688410 5.503269 2.533565 6.089268 1.402030 5.571041 0.000000 2.824690 6.399394 5.568237 5.087855 3.805168 4.890961 6.279761 2.489050 6.444614 1.404264 5.929734 2.427619 0.000000 4.773375 7.509673 5.912545 5.842101 4.341635 5.042684 6.857319 3.808383 7.381304 2.423827 6.719433 1.397412 2.797234 0.000000 4.212447 7.454217 6.501044 6.343248 4.958536 5.978901 7.493306 3.780214 7.675060 2.427458 7.016829 2.801963 1.396760 2.424567 0.000000 5.013997 7.954423 6.650301 6.659500 5.173262 6.040846 7.741565 4.293692 8.085131 2.799259 7.363225 2.423241 2.419857 1.399257 1.398770 0.000000 2.568313 4.622610 4.190505 1.102135 2.248557 2.249659 2.195706 2.762631 2.848215 4.237994 3.729243 4.990639 5.178673 6.371732 6.520505 7.028387 0.000000 3.192542 4.044933 2.304506 2.266216 1.104594 2.267537 2.814668 2.183202 3.326875 2.769802 2.893710 2.872448 4.009744 4.141970 4.996559 5.049123 3.147006 0.000000 3.264474 6.445260 5.160101 2.257752 2.264778 1.089391 3.528893 2.813237 4.764875 3.696430 5.274598 3.851369 4.906299 5.133970 5.967585 6.061960 2.559242 3.163983 0.000000 4.293277 5.929117 4.258425 2.269147 2.256221 1.088236 2.849810 3.505480 4.240245 4.246268 4.593484 4.017276 5.627030 5.273601 6.582455 6.433716 3.161028 2.574231 1.790330 0.000000 4.844897 3.979536 2.646730 2.173886 2.819243 2.739998 1.111777 4.262764 2.174535 5.284568 2.647329 5.372966 6.523172 6.656270 7.612927 7.669512 3.113089 2.652420 3.767174 2.558567 0.000000 4.915438 4.505318 3.955623 2.149649 3.523215 3.117780 1.109976 4.734107 2.170820 6.046109 3.436780 6.406220 7.189066 7.778251 8.433483 8.690314 2.514904 3.845726 3.834413 3.248607 1.770973 0.000000 4.005103 2.528438 3.214559 2.669420 3.553177 4.168941 2.193290 4.171892 1.115528 5.499810 2.144370 6.294025 6.252751 7.593672 7.558140 8.148456 2.552951 3.780849 4.881384 4.760323 3.100103 2.650447 0.000000 5.514642 2.650338 3.125861 3.459804 4.399548 4.771377 2.188453 5.408387 1.112640 6.628390 2.137301 7.143877 7.546431 8.423613 8.765267 9.155367 3.733644 4.324685 5.654633 4.994821 2.647653 2.392284 1.764578 0.000000 3.936203 6.380555 4.553723 4.013523 2.617676 3.042634 4.953296 2.762826 5.737791 2.167586 5.318845 1.090705 3.418927 2.157489 3.892643 3.409748 4.728093 2.456028 3.317341 3.133955 4.675070 5.800841 6.094483 6.734145 0.000000 2.523594 6.257819 5.804180 5.175705 4.115353 5.238744 6.371247 2.671052 6.374244 2.160520 5.955615 3.413967 1.093556 3.890677 2.168638 3.415640 5.054136 4.455293 5.221961 6.105140 6.782133 7.233312 5.999859 7.458054 4.316772 0.000000 5.725966 8.166251 6.385296 6.449397 4.980139 5.501253 7.365097 4.688182 7.987468 3.410247 7.301767 2.157568 3.885832 1.088604 3.410486 2.159959 7.086228 4.672508 5.611354 5.528445 7.018593 8.258557 8.316334 8.982960 2.481438 4.979262 0.000000 4.879597 8.073827 7.330659 7.240582 5.914701 6.970437 8.392877 4.646036 8.463568 3.413918 7.781586 3.890653 2.157694 3.411565 1.088690 2.161044 7.321055 5.974950 6.922396 7.624274 8.573238 9.330256 8.256716 9.544560 4.981329 2.497771 4.310025 0.000000 6.081849 8.882928 7.565626 7.731120 6.234946 7.066884 8.786179 5.383237 9.118772 3.888844 8.332295 3.409640 3.407185 2.160162 2.160086 1.089588 8.116163 6.054242 7.069156 7.396929 8.663929 9.742312 9.202861 10.176431 4.307293 4.316901 2.486843 2.489202 0.000000 5.526994 0.993721 2.360650 5.006949 4.854362 6.071716 4.482212 5.274644 3.246841 5.893156 1.988634 6.458390 6.361272 7.366065 7.277540 7.735929 5.372804 4.289078 6.992261 6.422138 4.599045 5.358470 3.472484 3.566851 6.456641 6.273272 7.994407 7.847531 8.592332 0.000000 0.9088198 0.2804138 0.2582684 -9.91833 -9.91196 -9.91170 -9.91068 -9.90942 -9.90870 -9.90839 -9.90671 -9.90612 -9.90486 -9.90395 -1.03683 -0.97258 -0.94777 -0.79945 -0.78963 -0.72680 -0.69837 -0.68467 -0.63375 -0.60124 -0.55836 -0.54818 -0.54507 -0.51538 -0.49005 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85923 0.97277 0.84121 1.29200 1.04054 1.07386 0.41281 0.34494 0.21652 1.13231 0.85943 0.95041 0.87744 1.23831 1.02265 1.20541 0.47010 0.22854 0.43053 1.13244 0.85924 0.97196 0.83489 1.04993 1.28848 1.07760 0.28927 0.44279 0.27926 1.17422 0.81419 0.73096 0.52197 0.83367 0.89483 0.92332 -0.00621 0.10185 0.13955 1.17416 0.81407 0.73011 0.57074 0.88234 0.86330 0.94037 0.08063 0.05958 0.19160 1.17421 0.81431 0.73451 0.61556 0.90383 0.84511 0.94145 0.19168 0.09833 0.25708 1.17426 0.81423 0.72292 0.65136 0.88468 0.86801 0.92080 0.12085 0.10963 0.17788 1.17455 0.81370 0.79387 0.32842 0.90470 0.75435 0.84370 0.06243 0.16082 0.07651 1.17422 0.81420 0.72680 0.64184 0.91390 0.88490 0.89749 0.17713 0.08628 0.17830 1.17434 0.81381 0.75684 0.43495 0.88735 0.87394 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-47.1862 55.1268 -61.8276 -836.1608 -782.0246 -231.1154 -23.9328 -43.1212 -79.3199 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 0 204.13729999999993 AuxInfo=1/0/N:16,14,15,12,13,7,9,6,10,4,5,11,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,13.3,15.1,16.1/rA:30O1OO1CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s1s5;s7;s8;s2s3s9;s10;s10;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s9;s9;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.745091 0.000000 5.180931 2.317058 0.000000 2.992854 4.305834 3.477655 0.000000 2.401671 4.560005 3.252816 1.563055 0.000000 2.914311 5.627799 4.347366 1.515074 1.549088 0.000000 4.464926 3.764943 2.961145 1.523998 2.673816 2.647271 0.000000 1.274449 4.988052 4.099936 2.614708 1.494398 2.600479 3.919358 0.000000 5.030871 2.405886 2.485623 2.568681 3.495302 3.959523 1.544886 4.436043 0.000000 2.413251 5.080341 4.197421 3.896620 2.593130 3.941234 4.963953 1.505373 5.191881 0.000000 5.121442 1.400421 1.252523 3.232130 3.492201 4.453645 2.564438 4.256024 1.517555 4.570609 0.000000 3.706329 4.582910 3.454918 4.352413 3.035229 4.531169 5.047591 2.573836 5.080173 1.422137 4.105614 0.000000 2.825226 6.168306 5.545564 5.078968 3.862312 5.031236 6.264080 2.506685 6.451716 1.422102 5.846521 2.452674 0.000000 4.862180 5.331930 4.400462 5.754190 4.443726 5.922310 6.380888 3.857561 6.260249 2.456012 5.104871 1.412452 2.823366 0.000000 4.230040 6.746542 6.178995 6.320360 5.043098 6.309972 7.379399 3.813211 7.417047 2.458647 6.587816 2.832279 1.408211 2.449412 0.000000 5.076163 6.381779 5.700644 6.607045 5.280240 6.689100 7.432417 4.344099 7.337371 2.839900 6.273888 2.452077 2.445928 1.414156 1.416627 0.000000 2.665490 4.435383 4.141658 1.097889 2.235754 2.213235 2.232425 2.704481 2.866480 4.042143 3.643021 4.723706 5.025041 6.081170 6.318114 6.770544 0.000000 3.355161 4.343858 2.576227 2.257888 1.090693 2.257549 2.815602 2.226013 3.511281 2.775423 3.177215 2.684978 4.164176 4.030637 5.133420 5.082027 3.118450 0.000000 2.574380 6.422674 5.321244 2.240684 2.245904 1.093510 3.551467 2.725395 4.802486 4.148446 5.354378 5.016593 4.986922 6.364875 6.338440 6.932022 2.481367 3.130682 0.000000 3.945644 6.101631 4.533603 2.255678 2.261091 1.094585 2.851457 3.496870 4.309343 4.674928 4.801868 5.050486 5.824760 6.401733 7.024405 7.274276 3.135895 2.525932 1.856759 0.000000 4.972581 4.101119 2.698170 2.167572 2.797860 2.791226 1.106570 4.224280 2.178569 5.118297 2.739429 4.986310 6.496596 6.273613 7.527529 7.434900 3.126399 2.555954 3.840473 2.616379 0.000000 5.086897 4.560498 3.992320 2.150572 3.538217 3.069884 1.108011 4.748315 2.163876 5.926981 3.482536 6.117423 7.171894 7.467747 8.351781 8.483904 2.604519 3.802202 3.814197 3.152861 1.778732 0.000000 4.833035 2.489505 3.272304 2.773157 3.824175 4.282094 2.204270 4.468301 1.104648 5.269767 2.139986 5.357680 6.381995 6.515266 7.382192 7.443469 2.624609 4.091089 4.935082 4.840930 3.105316 2.597267 0.000000 6.119697 2.774867 3.039129 3.508799 4.502908 4.814573 2.191727 5.527501 1.109041 6.258015 2.119197 6.037892 7.534833 7.156404 8.457770 8.294402 3.826483 4.413991 5.687168 4.997879 2.588871 2.417718 1.768225 0.000000 4.069636 3.959912 2.459618 3.904265 2.713383 4.192745 4.319727 2.822499 4.336619 2.194515 3.291026 1.094858 3.452618 2.167280 3.926811 3.436586 4.462368 2.051278 4.889352 4.563897 4.119340 5.416687 4.796184 5.211927 0.000000 2.457987 6.763270 6.258706 5.188680 4.135536 5.052578 6.523408 2.661503 6.815499 2.163442 6.425456 3.433301 1.095103 3.918111 2.189059 3.448625 4.966423 4.672177 4.777567 5.930192 6.870737 7.319970 6.629222 7.921415 4.344568 0.000000 5.831552 5.380117 4.384136 6.342935 5.090724 6.569822 6.750275 4.744411 6.519783 3.446929 5.212614 2.174388 3.919057 1.095703 3.442875 2.179285 6.768112 4.485489 7.133417 6.930316 6.522259 7.856409 6.882434 7.301547 2.487188 5.013756 0.000000 4.879336 7.701944 7.255464 7.237428 6.000915 7.181704 8.365142 4.680571 8.403981 3.450385 7.614642 3.927900 2.174247 3.442608 1.095624 2.181746 7.144333 6.169172 7.091037 7.928422 8.559873 9.304308 8.294295 9.456329 5.022416 2.527979 4.348798 0.000000 6.146815 7.128882 6.523412 7.678280 6.352518 7.766664 8.447874 5.440011 8.278806 3.935913 7.128512 3.444334 3.439162 2.180492 2.182947 1.096019 7.845385 6.093049 8.016284 8.318496 8.414765 9.513911 8.390862 9.195784 4.337981 4.358426 2.511045 2.514291 0.000000 6.097823 0.996088 2.391680 4.949826 4.919908 6.147026 4.505824 5.231505 3.275644 5.036219 1.970142 4.313979 6.063983 4.828739 6.443952 5.899623 5.147608 4.558132 6.953724 6.594113 4.683659 5.389703 3.450664 3.637899 3.724652 6.782356 4.727127 7.396563 6.541015 0.000000 0.7413753 0.3544649 0.2689405 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7090 LenP2D= 23629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.94D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -728.160257651358 -728.272165809162 -0.111908157804 -728.383995012670 -0.111829203508 -727.697957517463 0.686037495207 -728.421682809762 -0.723725292300 -728.488238835420 -0.066556025658 -728.490546315349 -0.002307479929 -728.490704457400 -0.000158142051 -728.490734635064 -0.000030177664 -728.490738148355 -0.000003513291 -728.490808268766 -0.000070120412 -728.490808467374 -0.000000198608 -728.490808504035 -0.000000036661 -728.490808680135 -0.000000176100 -728.490808691143 -0.000000011008 -728.490808691818 -0.000000000675 -728.490808691847 -0.000000000029 -728.490808691851 -0.000000000003 -728.490808692 18 7.257201057625e+02 -3.779844039733e+03 1.285995921363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.19140284e-02 -2.41630695e-01 7.19188868e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015497651 0.027845712 -0.071532575 -0.015101529 0.024338790 -0.009951309 0.044030354 -0.028575328 0.044840865 -0.003489354 0.000129364 -0.000879428 0.001202786 0.012997158 0.009241444 0.003235431 -0.018015045 -0.004700194 -0.005012748 -0.009242096 0.002690348 0.011076255 -0.025064536 0.059894989 -0.008437288 -0.007604097 -0.010168285 -0.006892302 0.000494621 -0.004471423 -0.033548888 0.024302479 -0.030764319 -0.003998009 -0.007048675 0.006308079 0.000187119 0.007444719 -0.007954509 0.002878344 -0.006368650 0.007045148 0.003064759 0.007829543 -0.005326721 0.010283221 0.001310801 0.005606251 0.005263353 -0.000318382 0.002581151 -0.000849699 -0.006444217 -0.004945620 0.003137773 0.002568025 -0.005287667 -0.004078260 -0.000636040 0.006342672 0.000812573 0.001964253 -0.002342316 0.000767574 0.001519787 -0.000288428 0.001050173 -0.001320843 0.006462252 0.003497457 0.002354849 0.002500974 -0.002137712 -0.002035108 0.000553362 -0.001743114 -0.000315954 -0.000883846 0.001930200 -0.002756734 0.003405696 0.002606403 0.003708812 -0.001325588 0.003887872 0.000821449 0.001869287 0.001874907 -0.003884657 0.001479711 0.071532575 0.015204489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.508570535186 -728.508584508672 -0.000013973486 -728.508584316797 0.000000191875 -728.508584587794 -0.000000270997 -728.508584614477 -0.000000026684 -728.508584618694 -0.000000004217 -728.508584618968 -0.000000000274 -728.508584618979 -0.000000000011 -728.508584618991 -0.000000000012 -728.508584619 9 7.249415729106e+02 -3.785060832763e+03 1.289029510853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820642 -18.778886 -18.740935 -10.049957 -9.980829 -9.927815 -9.920412 -9.917770 -9.915940 -9.914699 -9.912495 -9.912148 -9.911588 -9.911387 -9.908342 -9.905279 -1.027574 -0.946794 -0.935985 -0.794919 -0.781146 -0.728676 -0.693358 -0.679610 -0.637471 -0.602039 -0.556695 -0.551590 -0.538434 -0.516764 -0.488756 -0.473874 -0.457666 -0.442253 -0.432095 -0.421679 -0.412151 -0.401990 -0.389358 -0.378673 -0.375186 -0.369302 -0.360767 -0.353552 -0.346061 -0.336407 -0.328961 -0.318767 -0.315389 -0.305990 -0.300062 -0.286706 -0.263032 -0.249418 -0.244027 -0.232470 -0.229444 -0.197079 -0.088337 -0.063298 -0.042379 -0.006300 0.028504 0.074130 0.087044 0.090961 0.092646 0.107519 0.112923 0.124616 0.128058 0.133351 0.135188 0.138600 0.139626 0.149959 0.158580 0.163354 0.173131 0.174309 0.191121 0.204505 0.211537 0.213235 0.221843 0.230812 0.232313 0.251297 0.260213 0.271894 0.277782 0.282007 0.283227 0.289509 0.301537 0.305693 0.320489 0.328466 0.334727 0.350183 0.354816 0.357421 0.364390 0.367689 0.372876 0.384188 0.387278 0.389599 0.394909 0.407455 0.408574 0.416145 0.425596 0.437913 0.446021 0.446582 0.460714 0.467404 0.480156 0.505760 0.508339 0.520846 0.536215 0.547457 0.552562 0.573771 0.590106 0.601479 0.614199 0.621421 0.655566 0.668252 0.676992 0.692596 0.713794 0.733060 0.739158 0.774269 0.793860 0.808124 0.830957 0.832278 0.875249 0.885069 0.896352 0.913905 0.927386 0.945056 0.964815 0.981928 0.994067 1.006641 1.019436 1.084835 1.088735 1.095576 1.112198 1.121609 1.156418 1.174759 1.194325 1.218316 1.224717 1.294611 1.302422 1.330267 1.427598 1.448631 1.491459 1.597338 1.688336 1.702485 22.299459 22.361190 22.480912 22.519838 22.550964 22.582858 22.601661 22.634820 22.648197 22.667376 22.687523 22.689485 22.776808 41.447428 41.531820 41.562281 29.115963 29.116939 29.117288 15.958291 15.955898 15.956045 15.957617 15.953610 15.956079 15.957892 15.954945 15.954677 15.955690 15.954599 15.954435 15.956503 2.511386 2.857462 2.580281 1.493166 1.503686 1.481713 1.640066 1.617498 1.603515 1.626394 1.588042 1.649198 1.501291 1.332142 1.264970 1.099213 1.606581 1.129790 1.420419 2.076607 1.412361 1.378024 1.425321 1.254137 1.468799 1.476566 1.320935 1.694473 1.570171 1.687593 1.428417 1.229910 1.494625 1.229944 1.504719 2.361712 1.422230 1.770598 2.138592 1.177745 1.341659 2.322364 1.731717 2.243942 1.381766 1.706017 1.550308 1.147868 1.490557 1.207441 1.324742 1.352491 1.507082 1.380648 1.219937 1.341953 1.305411 1.216500 1.779628 1.400448 1.316235 1.387661 1.440616 1.523520 1.461572 1.247987 1.351767 1.273467 1.555138 1.263605 1.385978 1.313919 1.394411 1.567689 1.306795 1.409718 1.709944 1.403061 1.392242 1.127590 1.405264 1.702993 1.799463 1.776327 1.745141 1.511858 2.206995 1.644469 1.450437 2.080828 2.164131 1.846967 2.077102 2.076573 1.806611 1.839675 2.129202 2.296011 2.357002 1.859980 2.637481 2.380809 2.453075 1.922081 2.309994 2.149243 2.137445 2.419700 1.925186 1.620869 2.473752 1.940939 2.297266 3.071388 2.107877 2.336070 2.308606 2.218121 2.463169 2.641666 2.613507 2.540675 2.385132 2.623506 2.732232 2.900688 2.653755 3.017804 2.856265 2.848477 2.929330 2.956872 2.828736 2.973070 2.950412 2.925476 2.823361 2.697726 2.828556 2.947884 2.743188 2.645599 2.919362 2.710713 2.654414 2.687690 2.721880 2.758816 2.799471 2.792366 2.895103 2.893028 2.938965 4.783337 5.163571 5.230683 57.414392 57.405828 57.418606 57.411929 57.405797 57.407274 57.400967 57.387407 57.377921 57.390025 57.398363 57.383061 57.381140 105.853966 105.841990 105.844140 7.249415729106D+02 PT4177.300S 2018-03-26T20:39:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.186326 -0.415132 -0.225855 -0.128373 -0.306894 -0.576071 -0.444638 0.086955 -0.495063 0.298882 0.201654 -0.347573 -0.376756 -0.246929 -0.234294 -0.229327 0.267042 0.310311 0.250398 0.238412 0.217508 0.215740 0.262703 0.255060 0.260163 0.271546 0.232868 0.235048 0.234706 0.374237 0.00000 -9.92782 -9.92041 -9.91777 -9.91594 -9.91470 -9.91249 -9.91215 -9.91159 -9.91139 -9.90834 -9.90528 -1.02757 -0.94679 -0.93598 -0.79492 -0.78115 -0.72868 -0.69336 -0.67961 -0.63747 -0.60204 -0.55670 -0.55159 -0.53843 -0.51676 -0.48876 -0.47387 -0.45767 -0.44225 -0.43209 -0.42168 -0.41215 -0.40199 -0.38936 -0.37867 -0.37519 -0.36930 -0.36077 -0.35355 -0.34606 -0.33641 -0.32896 -0.31877 -0.31539 -0.30599 -0.30006 -0.28671 -0.26303 -0.24942 -0.24403 -0.23247 -0.22944 -0.19708 -0.08834 -0.06330 -0.04238 -0.00630 0.02850 0.07413 0.08704 0.09096 0.09265 0.10752 0.11292 0.12462 0.12806 0.13335 0.13519 0.13860 0.13963 0.14996 0.15858 0.16335 0.17313 0.17431 0.19112 0.20451 0.21154 0.21324 0.22184 0.23081 0.23231 0.25130 0.26021 0.27189 0.27778 0.28201 0.28323 0.28951 0.30154 0.30569 0.32049 0.32847 0.33473 0.35018 0.35482 0.35742 0.36439 0.36769 0.37288 0.38419 0.38728 0.38960 0.39491 0.40746 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6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13253 0.85917 0.97346 0.86716 1.21700 1.10030 1.05049 0.43364 0.39423 0.21894 1.13238 0.85935 0.95589 0.88947 1.20449 1.05572 1.18193 0.43450 0.28149 0.41290 1.13252 0.85917 0.97321 0.86176 1.06177 1.22567 1.09287 0.31391 0.40394 0.33962 1.17430 0.81420 0.73713 0.51554 0.81522 0.90391 0.90754 0.01178 0.11465 0.13454 1.17421 0.81405 0.73179 0.58936 0.84865 0.88574 0.93254 0.05386 0.13031 0.16865 1.17424 0.81429 0.73374 0.62857 0.89034 0.85620 0.92843 0.17119 0.12059 0.22564 1.17428 0.81424 0.72470 0.64539 0.89599 0.86553 0.90536 0.13267 0.11002 0.14676 1.17463 0.81375 0.79172 0.36152 0.85119 0.75514 0.85842 0.07812 0.13446 0.05198 1.17424 0.81420 0.72789 0.64578 0.89212 0.90511 0.89066 0.16240 0.11409 0.15762 1.17438 0.81385 0.75456 0.46382 0.87928 0.80673 0.91308 -0.03794 0.15522 -0.22967 1.17473 0.81397 0.81477 0.23690 0.80819 0.78321 0.81480 0.13349 0.05113 0.14687 1.17440 0.81394 0.75463 0.57626 0.90645 0.78271 0.91734 0.16127 0.21090 0.06932 1.17441 0.81401 0.75542 0.55918 0.87453 0.76778 0.96047 0.07605 0.17657 0.19729 1.17441 0.81411 0.75388 0.53104 0.87730 0.79093 0.93814 0.02411 0.18946 0.16584 1.17441 0.81414 0.75469 0.53303 0.89929 0.79248 0.91462 0.15221 0.21022 -0.01163 1.17445 0.81414 0.75880 0.53078 0.89078 0.78269 0.91944 0.12750 0.21633 0.01240 0.51271 0.21512 0.51520 0.21729 0.50828 0.21964 0.51269 0.25223 0.51022 0.26968 0.51137 0.27100 0.50648 0.24051 0.50501 0.24343 0.51337 0.21797 0.51014 0.21283 0.51585 0.25305 0.51563 0.25338 0.51568 0.25367 0.47257 0.15000 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 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.246921 -0.408133 -0.264457 -0.128803 -0.329162 -0.543257 -0.414934 0.129082 -0.484123 0.306686 0.221917 -0.367216 -0.355713 -0.259201 -0.233462 -0.227297 0.272171 0.267505 0.272078 0.235079 0.220095 0.217631 0.253009 0.251558 0.268661 0.277028 0.231102 0.230993 0.230652 0.377431 0.00000 -5.66293107e-01 2.59449484e-01 1.02053545e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4394 0.6595 2.5939 3.0389 -79.1895 -91.1507 -98.5267 7.3564 2.9786 4.0526 10.4328 -1.5285 -8.9044 7.3564 2.9786 4.0526 -13.2357 43.4756 39.3140 -6.5900 30.6105 0.3328 -1.8255 40.5871 9.9667 -1.7288 -3139.4974 -910.8720 -1149.0089 -130.3773 62.7101 -289.2405 -227.7873 104.1769 -218.6325 -742.2529 -710.5661 -306.7331 -81.3996 21.5262 -104.9984 0 -728.5085846 4.566E-9 1.379E-5 7.7565566,-1.1363707,-6.6201859,5.4692728,2.2145505,3.0130245 C01 [X(C13H14O3)] -0.5662931 0.2594495 1.0205354 @ 0.000007364 -0.000003128 -0.000025315 0.000005977 -0.000020795 -0.000001564 -0.000005862 0.000006074 -0.000006984 0.000001629 0.000015658 0.000000675 -0.000049575 -0.000037949 -0.000026002 0.000014391 0.000036532 0.000024237 0.000007587 -0.000014367 -0.000017130 0.000030800 0.000015361 0.000053923 0.000010149 0.000013381 0.000023803 -0.000021109 -0.000010550 -0.000010926 -0.000012000 0.000008367 -0.000020352 0.000003630 0.000001245 -0.000001174 0.000012813 0.000008168 0.000003318 -0.000003683 0.000003124 0.000004179 -0.000004193 -0.000000007 0.000002887 -0.000003303 0.000002048 0.000003392 0.000008065 -0.000002779 -0.000000551 0.000010277 0.000003651 0.000006191 0.000005355 -0.000019201 0.000009243 0.000003535 -0.000009321 -0.000005775 0.000000502 0.000002444 0.000002904 0.000005136 -0.000010492 -0.000001005 -0.000003306 -0.000002316 -0.000009576 -0.000005506 0.000001746 -0.000015457 -0.000003476 0.000002314 0.000000578 0.000001420 -0.000003463 0.000004147 -0.000004561 0.000005987 0.000000718 -0.000000545 -0.000000512 0.000005974 -0.000004704 0.000003244 0.000004142 -0.000006806 0.000005534 -0.000008500 204.13729999999993 AuxInfo=1/0/N:16,14,15,12,13,7,9,6,10,4,5,11,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,13.3,15.1,16.1/rA:30O1OO1CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s1s5;s7;s8;s2s3s9;s10;s10;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s9;s9;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000283904 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,7,9,6,10,4,5,11,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,13.3,15.1,16.1/rA:30O1OO1CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s1s5;s7;s8;s2s3s9;s10;s10;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s9;s9;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13234.inp" -scrdir="/scratch/" chk=000283904-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283904 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000152 0.000042 0.032928 0.008039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.281894e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.5812083085 188 440 188 58 58 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 30 30 30 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 0 204.13729999999993 AuxInfo=1/0/N:16,14,15,12,13,7,9,6,10,4,5,11,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,13.3,15.1,16.1/rA:30O1OO1CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s1s5;s7;s8;s2s3s9;s10;s10;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s9;s9;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.745091 0.000000 5.180930 2.317057 0.000000 2.992853 4.305834 3.477655 0.000000 2.401670 4.560005 3.252816 1.563056 0.000000 2.914310 5.627799 4.347365 1.515073 1.549088 0.000000 4.464926 3.764942 2.961144 1.523998 2.673816 2.647270 0.000000 1.274449 4.988051 4.099935 2.614708 1.494398 2.600479 3.919358 0.000000 5.030871 2.405885 2.485622 2.568682 3.495303 3.959524 1.544887 4.436043 0.000000 2.413250 5.080342 4.197421 3.896620 2.593130 3.941233 4.963953 1.505373 5.191882 0.000000 5.121441 1.400420 1.252523 3.232130 3.492201 4.453645 2.564438 4.256023 1.517554 4.570609 0.000000 3.706330 4.582910 3.454918 4.352413 3.035229 4.531169 5.047590 2.573836 5.080174 1.422137 4.105614 0.000000 2.825226 6.168306 5.545564 5.078968 3.862312 5.031235 6.264080 2.506685 6.451716 1.422101 5.846521 2.452674 0.000000 4.862180 5.331930 4.400462 5.754190 4.443726 5.922310 6.380888 3.857561 6.260249 2.456012 5.104871 1.412452 2.823366 0.000000 4.230040 6.746542 6.178995 6.320360 5.043098 6.309972 7.379399 3.813211 7.417048 2.458647 6.587816 2.832279 1.408211 2.449412 0.000000 5.076163 6.381779 5.700644 6.607045 5.280239 6.689099 7.432417 4.344099 7.337371 2.839900 6.273888 2.452077 2.445927 1.414156 1.416627 0.000000 2.665490 4.435382 4.141657 1.097890 2.235755 2.213235 2.232424 2.704481 2.866480 4.042144 3.643021 4.723706 5.025041 6.081170 6.318114 6.770544 0.000000 3.355161 4.343857 2.576226 2.257888 1.090693 2.257549 2.815601 2.226013 3.511281 2.775423 3.177214 2.684979 4.164176 4.030637 5.133421 5.082027 3.118450 0.000000 2.574380 6.422674 5.321243 2.240684 2.245903 1.093510 3.551467 2.725395 4.802487 4.148446 5.354378 5.016593 4.986922 6.364875 6.338440 6.932022 2.481368 3.130682 0.000000 3.945644 6.101631 4.533603 2.255678 2.261091 1.094585 2.851457 3.496870 4.309344 4.674928 4.801869 5.050486 5.824760 6.401733 7.024405 7.274276 3.135896 2.525932 1.856759 0.000000 4.972581 4.101118 2.698169 2.167572 2.797861 2.791226 1.106570 4.224280 2.178569 5.118297 2.739429 4.986311 6.496596 6.273613 7.527529 7.434901 3.126399 2.555954 3.840474 2.616380 0.000000 5.086896 4.560498 3.992320 2.150571 3.538217 3.069883 1.108011 4.748314 2.163876 5.926981 3.482537 6.117423 7.171894 7.467747 8.351781 8.483904 2.604519 3.802201 3.814196 3.152861 1.778732 0.000000 4.833034 2.489505 3.272304 2.773157 3.824175 4.282094 2.204270 4.468301 1.104648 5.269767 2.139986 5.357679 6.381996 6.515265 7.382192 7.443469 2.624608 4.091088 4.935082 4.840930 3.105315 2.597267 0.000000 6.119697 2.774866 3.039129 3.508799 4.502909 4.814573 2.191727 5.527500 1.109041 6.258016 2.119197 6.037893 7.534834 7.156404 8.457770 8.294402 3.826482 4.413990 5.687169 4.997880 2.588871 2.417719 1.768225 0.000000 4.069636 3.959912 2.459618 3.904265 2.713383 4.192745 4.319726 2.822499 4.336619 2.194515 3.291026 1.094858 3.452618 2.167280 3.926811 3.436587 4.462368 2.051278 4.889352 4.563897 4.119340 5.416687 4.796184 5.211927 0.000000 2.457987 6.763270 6.258706 5.188680 4.135536 5.052578 6.523408 2.661503 6.815499 2.163441 6.425456 3.433301 1.095103 3.918111 2.189058 3.448624 4.966424 4.672178 4.777567 5.930192 6.870737 7.319970 6.629222 7.921415 4.344568 0.000000 5.831552 5.380116 4.384135 6.342935 5.090723 6.569822 6.750274 4.744411 6.519783 3.446929 5.212614 2.174388 3.919057 1.095703 3.442876 2.179285 6.768112 4.485489 7.133417 6.930315 6.522259 7.856408 6.882434 7.301547 2.487187 5.013755 0.000000 4.879336 7.701944 7.255464 7.237429 6.000916 7.181704 8.365142 4.680571 8.403982 3.450385 7.614642 3.927901 2.174248 3.442608 1.095624 2.181746 7.144334 6.169173 7.091037 7.928423 8.559874 9.304308 8.294295 9.456330 5.022416 2.527979 4.348799 0.000000 6.146816 7.128883 6.523412 7.678280 6.352519 7.766665 8.447875 5.440011 8.278806 3.935913 7.128513 3.444334 3.439162 2.180492 2.182948 1.096020 7.845386 6.093050 8.016284 8.318496 8.414765 9.513911 8.390862 9.195785 4.337982 4.358426 2.511046 2.514292 0.000000 6.097823 0.996088 2.391679 4.949826 4.919908 6.147025 4.505823 5.231505 3.275643 5.036220 1.970141 4.313979 6.063983 4.828739 6.443952 5.899623 5.147608 4.558131 6.953724 6.594113 4.683658 5.389703 3.450663 3.637898 3.724652 6.782356 4.727127 7.396564 6.541015 0.000000 C13H14O3 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 0 204.13729999999993 AuxInfo=1/0/N:16,14,15,12,13,7,9,6,10,4,5,11,8,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,13.3,15.1,16.1/rA:30O1OO1CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s1s5;s7;s8;s2s3s9;s10;s10;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s9;s9;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7413753 0.3544649 0.2689405 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= 7750 NPrTT= 39718 LenC2= 7090 LenP2D= 23629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.94D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -728.184936478964 -728.285362091725 -0.100425612761 -728.356417026068 -0.071054934343 -727.868720469370 0.487696556698 -728.470170662307 -0.601450192936 -728.507630450800 -0.037459788494 -728.508566130248 -0.000935679448 -728.508609396338 -0.000043266090 -728.508615157210 -0.000005760873 -728.508554736022 0.000060421189 -728.508553696651 0.000001039371 -728.508555220137 -0.000001523486 -728.508555254526 -0.000000034389 -728.508555263293 -0.000000008766 -728.508555264128 -0.000000000836 -728.508555264293 -0.000000000165 -728.508555264304 -0.000000000011 -728.508555264 17 7.249417602928e+02 -3.785061170449e+03 1.289029646584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208685. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.11D-15 1.08D-09 XBig12= 3.04D+02 9.53D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.11D-15 1.08D-09 XBig12= 7.94D+01 3.05D+00. 90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 2.89D-01 5.95D-02. 90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 9.32D-05 9.59D-04. 60 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 1.81D-08 1.44D-05. 5 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 1.60D-12 1.37D-07. 3 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 7.06D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 428 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.770 -26.070 147.127 6.865 12.364 104.400 305.265 -47.727 277.225 12.509 54.729 217.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1622.500S 2018-03-26T20:46:34.000+02:00 -18.82064 -18.77889 -18.74093 -10.04996 -9.98083 -9.92781 -9.92041 -9.91777 -9.91594 -9.91470 -9.91249 -9.91214 -9.91158 -9.91138 -9.90834 -9.90528 -1.02758 -0.94680 -0.93598 -0.79492 -0.78114 -0.72867 -0.69336 -0.67961 -0.63747 -0.60204 -0.55669 -0.55159 -0.53843 -0.51676 -0.48876 -0.47387 -0.45767 -0.44225 -0.43209 -0.42168 -0.41215 -0.40199 -0.38936 -0.37867 -0.37519 -0.36930 -0.36077 -0.35355 -0.34606 -0.33641 -0.32896 -0.31876 -0.31539 -0.30599 -0.30006 -0.28671 -0.26303 -0.24942 -0.24403 -0.23247 -0.22944 -0.19708 -0.08833 -0.06330 -0.04238 -0.00630 0.02850 0.07414 0.08704 0.09096 0.09265 0.10752 0.11293 0.12463 0.12806 0.13335 0.13519 0.13860 0.13963 0.14995 0.15858 0.16336 0.17313 0.17431 0.19113 0.20452 0.21153 0.21323 0.22184 0.23082 0.23230 0.25131 0.26025 0.27189 0.27779 0.28201 0.28325 0.28953 0.30152 0.30569 0.32052 0.32847 0.33473 0.35019 0.35482 0.35739 0.36439 0.36769 0.37291 0.38423 0.38727 0.38963 0.39490 0.40747 0.40856 0.41614 0.42555 0.43790 0.44602 0.44655 0.46071 0.46741 0.48016 0.50576 0.50836 0.52085 0.53622 0.54746 0.55260 0.57376 0.59010 0.60146 0.61420 0.62143 0.65559 0.66825 0.67699 0.69265 0.71378 0.73307 0.73917 0.77431 0.79387 0.80815 0.83098 0.83229 0.87526 0.88510 0.89634 0.91391 0.92740 0.94506 0.96482 0.98195 0.99411 1.00666 1.01944 1.08485 1.08875 1.09556 1.11220 1.12162 1.15643 1.17475 1.19433 1.21833 1.22472 1.29461 1.30242 1.33028 1.42760 1.44864 1.49147 1.59732 1.68831 1.70248 22.29946 22.36118 22.48092 22.51984 22.55097 22.58286 22.60166 22.63482 22.64820 22.66738 22.68753 22.68949 22.77681 41.44743 41.53181 41.56228 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 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.246932 -0.408093 -0.264372 -0.128759 -0.329060 -0.543297 -0.414911 0.128962 -0.484067 0.306807 0.221747 -0.367119 -0.355688 -0.259303 -0.233441 -0.227319 0.272101 0.267503 0.272075 0.235091 0.220090 0.217596 0.252992 0.251575 0.268612 0.276997 0.231134 0.230989 0.230650 0.377440 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.246932 -0.030654 -0.264372 0.143343 -0.061557 -0.036131 0.022775 0.128962 0.020500 0.306807 0.221747 -0.098508 -0.078691 -0.028169 -0.002452 0.003331 0.00000 -5.42903281e-01 -1.02390573e+00 -2.93792116e-01 1.86769613e+02 -2.60703276e+01 1.47127080e+02 6.86535834e+00 1.23635901e+01 1.04400059e+02 -9.7065 -6.5005 -0.0004 0.0001 0.0004 7.8259 24.0774 30.8643 52.5417 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7224 30.7478 52.5382 60.0686 93.0989 114.1844 134.8277 185.6660 213.0949 238.3194 293.0406 304.9643 360.1811 363.0839 403.5322 430.4938 478.7508 498.7137 504.3497 586.2153 613.1796 646.7053 652.0912 677.4159 701.8942 735.7269 762.3121 786.6395 813.8204 832.6742 865.4212 890.5354 906.2592 943.1714 954.1502 975.7617 988.2278 995.7919 1008.2993 1016.6896 1028.9160 1049.0915 1061.5583 1078.6518 1081.2149 1091.9983 1104.7894 1128.2415 1171.9939 1191.7275 1208.4274 1216.4596 1229.4253 1238.1423 1262.3825 1310.1305 1321.3316 1358.3380 1370.0255 1385.3502 1410.7012 1432.1074 1437.2798 1443.9459 1457.5848 1482.3851 1549.4842 1592.4025 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