Gaussian 09 GINC-KIMIK2035 CBGUSER 000272178 EM64L-G09RevD.01 14-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 228.1586999999999 0 1 AuxInfo=1/0/N:9,10,7,8,18,16,17,5,6,14,15,13,4,12,11,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,15.3,17.1/rA:40OOO1CCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8;s1s3;s2s11;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24734.inp" -scrdir="/scratch/" chk=000272178.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272178 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 4 11 12 37 11 5 6 19 7 20 21 8 22 23 9 24 25 10 26 27 28 29 30 31 32 33 12 13 34 14 15 16 35 17 36 18 38 18 39 40 1.4879 1.3601 1.4218 0.9929 1.2081 1.5304 1.5276 1.1125 1.5336 1.1096 1.1076 1.5342 1.1102 1.108 1.5262 1.1086 1.1085 1.5258 1.1078 1.1115 1.0963 1.0962 1.0964 1.0962 1.0965 1.0955 1.5388 1.5123 1.1211 1.4025 1.4 1.3963 1.0922 1.3981 1.0916 1.3996 1.0888 1.3981 1.0891 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 12 1 1 1 5 5 6 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 28 28 29 8 8 8 31 31 32 1 1 3 2 2 2 11 11 13 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 37 5 6 19 6 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 3 12 12 11 13 34 13 34 34 14 15 15 16 35 35 17 36 36 18 38 38 18 39 39 17 40 40 118.8129 110.545 102.0592 106.6502 107.463 114.5031 112.3231 112.8355 111.4171 109.1911 110.3928 110.1 110.5795 104.9586 112.2749 109.1607 110.101 110.0145 109.8006 105.2505 111.4715 109.9538 110.018 109.6796 109.7045 105.8591 111.6619 109.9644 109.8603 109.8373 109.9218 105.4081 111.7279 111.7521 111.1168 107.3579 107.3062 107.3363 111.6591 110.9741 111.8567 107.1914 107.5061 107.4151 124.0693 109.7044 126.2257 107.4919 112.8199 103.1071 110.9913 111.1667 110.979 119.7317 120.1195 120.1181 119.8124 119.9259 120.2617 119.8182 119.7814 120.3966 120.1395 119.8898 119.9707 120.1446 119.7933 120.0619 119.9632 119.9924 120.0442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 11 11 11 4 4 37 37 37 1 1 1 6 6 6 19 19 19 1 1 1 5 5 5 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 1 3 3 3 2 2 11 11 34 34 12 12 15 15 12 12 14 14 13 13 35 35 13 13 36 36 14 14 38 38 15 15 39 39 1 1 1 1 1 2 2 2 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 11 11 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 6 19 3 12 11 13 34 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 13 34 2 13 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 40 146.5321 -93.0333 28.2135 -1.2729 178.4683 -50.1694 72.5204 -167.6916 -164.7674 -42.9376 71.9587 80.4379 -157.7323 -42.836 -49.9681 71.8617 -173.242 93.4749 -28.7931 -143.8609 -154.4413 83.2907 -31.7771 -24.2867 -146.5547 98.3775 -179.3371 58.8067 -57.4051 59.3613 -62.4949 -178.7067 -56.1696 -178.0258 65.7624 -174.6708 63.1367 -52.4434 -52.8886 -175.0811 69.3388 62.4954 -59.6971 -175.2773 -60.1231 60.1939 -179.9373 61.8916 -177.7914 -57.9226 177.7638 -61.9192 57.9496 60.9961 -179.4778 -59.5359 -176.7384 -57.2124 62.7296 -61.1959 58.3301 178.2721 -149.8336 86.355 -37.686 29.9006 -93.9108 142.0482 -172.3909 9.6207 -51.6792 130.3325 72.4686 -105.5197 -178.621 1.3658 -0.6327 179.3542 178.6977 -0.5931 0.7172 -178.5736 0.1392 -179.8817 -179.8476 0.1315 -0.3089 179.8489 178.9774 -0.8648 0.268 -179.8668 -179.7112 0.1541 -0.183 179.9518 179.6588 -0.2064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58414 LenC2= 10290 LenP2D= 32488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.18D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00150 0.00282 0.00336 0.00347 0.00410 0.00424 0.00447 0.00747 0.01278 0.01530 0.02086 0.02102 0.02108 0.02113 0.02114 0.02117 0.02135 0.02143 0.02212 0.03482 0.03611 0.03612 0.03739 0.03997 0.04553 0.04800 0.04853 0.04860 0.04979 0.05228 0.05518 0.05520 0.05561 0.05589 0.06806 0.07326 0.08129 0.08225 0.08248 0.08322 0.08526 0.08634 0.12004 0.12166 0.12274 0.12397 0.15483 0.15829 0.15960 0.15992 0.16000 0.16001 0.16002 0.16004 0.16016 0.16033 0.16057 0.16264 0.17852 0.18379 0.19923 0.20355 0.21353 0.21452 0.21994 0.22070 0.22252 0.22845 0.23935 0.25329 0.26566 0.28229 0.29032 0.29141 0.29691 0.29801 0.29937 0.30452 0.31363 0.31813 0.32126 0.32479 0.32603 0.32682 0.32716 0.32753 0.32817 0.32887 0.32992 0.33343 0.34074 0.34088 0.34103 0.34105 0.34166 0.34293 0.34653 0.34886 0.34935 0.34967 0.35106 0.36505 0.40577 0.42082 0.42658 0.43690 0.45711 0.45935 0.46311 0.47414 0.47870 0.50000 0.87451 RFO step: Lambda=-2.34574360D-08. 1 2 3 0.00148093 0.00000107 0.00000000 0.00000081 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.87732 2.59325 2.74817 1.88635 2.37791 2.90988 2.89739 2.09391 2.92549 2.09163 2.09369 2.91998 2.09462 2.09380 2.91763 2.09567 2.09315 2.91647 2.09605 2.09090 2.08974 2.09035 2.08833 2.09070 2.08828 2.09116 2.91517 2.91337 2.08793 2.67943 2.67197 2.66898 2.07097 2.67179 2.06748 2.67408 2.07117 2.67081 2.07110 2.07092 2.05059 1.86869 1.88173 1.83710 1.85781 2.01639 1.91887 1.94243 1.97434 1.89429 1.90829 1.89460 1.91865 1.87062 1.98791 1.90132 1.88119 1.91962 1.90647 1.86290 1.95361 1.90662 1.92328 1.90985 1.90692 1.86123 1.96271 1.90584 1.90446 1.91264 1.91572 1.85957 1.93641 1.93852 1.94247 1.87909 1.88262 1.88215 1.93831 1.94193 1.94106 1.87999 1.87904 1.88072 2.18679 1.96645 2.12992 1.88711 1.96361 1.87778 1.92938 1.89319 1.91080 2.10637 2.09068 2.08597 2.09759 2.09046 2.09510 2.09788 2.07195 2.11308 2.09864 2.08982 2.09473 2.09946 2.08866 2.09502 2.08677 2.09758 2.09881 1.47669 -2.64505 -0.58159 0.07155 -3.07769 -0.36254 1.77316 -2.40401 -3.00655 -0.90285 1.13224 1.22804 -2.95143 -0.91634 -0.98802 1.11569 -3.13241 1.12697 -1.02294 -3.03798 -3.08280 1.05049 -0.96456 -0.87865 -3.02855 1.23959 3.05923 0.94122 -1.09811 0.95570 -1.16232 3.08154 -1.08532 3.07985 1.04052 3.11660 0.98959 -1.03662 -1.02668 3.12949 1.10328 1.01247 -1.11454 -3.14075 -1.04789 1.04151 3.13882 1.06826 -3.12553 -1.02822 3.10009 -1.09370 1.00361 1.04483 3.13889 -1.04746 -3.11521 -1.02115 1.07569 -1.07874 1.01532 3.11216 -2.78425 1.34242 -0.75276 0.34998 -1.80653 2.38147 2.99976 -0.12239 -1.17178 1.98927 0.91282 -2.20933 -3.13045 0.01854 -0.00826 3.14073 3.13377 0.01721 0.01140 -3.10517 -0.00003 3.13888 3.13414 -0.01013 -0.00628 -3.13920 3.10969 -0.02324 0.00520 3.14076 -3.13370 0.00186 -0.00206 -3.13762 3.13083 -0.00473 0.00001 0.00000 0.00004 0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00013 0.00002 0.00002 0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00008 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00010 0.00003 -0.00009 0.00011 0.00005 0.00005 -0.00009 -0.00003 0.00010 -0.00008 -0.00007 0.00000 -0.00001 0.00006 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0.00002 0.00000 0.00000 0.00003 -0.00004 0.00002 -0.00003 -0.00005 -0.00005 0.00005 0.00009 -0.00001 -0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00024 -0.00021 -0.00025 0.00005 0.00019 -0.00047 -0.00046 -0.00054 -0.00077 -0.00071 -0.00075 -0.00075 -0.00070 -0.00074 -0.00077 -0.00072 -0.00075 -0.00010 -0.00007 -0.00011 -0.00014 -0.00011 -0.00015 -0.00009 -0.00007 -0.00010 -0.00024 -0.00020 -0.00023 -0.00024 -0.00021 -0.00023 -0.00025 -0.00021 -0.00024 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00004 0.00002 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00008 -0.00006 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00003 -0.00004 -0.00005 0.00000 -0.00001 -0.00002 0.00000 0.00005 -0.00002 0.00014 0.00019 0.00012 0.00020 0.00033 0.00016 0.00029 0.00030 0.00043 0.00015 0.00011 0.00001 -0.00003 -0.00008 -0.00011 0.00005 0.00002 -0.00008 -0.00004 -0.00004 0.00000 -0.00005 -0.00007 -0.00002 -0.00003 0.00008 0.00003 0.00004 -0.00001 -0.00001 0.00004 0.00000 0.00005 -0.00014 0.00011 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00017 0.00007 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00015 0.00011 0.00006 0.00010 -0.00006 -0.00007 0.00012 -0.00011 -0.00008 0.00005 -0.00003 0.00005 -0.00004 0.00010 -0.00003 0.00002 -0.00007 0.00002 -0.00007 0.00003 0.00000 0.00000 0.00002 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00010 -0.00001 0.00010 0.00001 0.00002 -0.00019 0.00000 0.00019 -0.00003 0.00003 -0.00005 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00011 0.00000 0.00000 -0.00023 -0.00020 -0.00185 -0.00183 -0.00198 -0.00149 -0.00143 -0.00148 -0.00159 -0.00153 -0.00158 -0.00153 -0.00147 -0.00152 -0.00085 -0.00093 -0.00100 -0.00090 -0.00098 -0.00104 -0.00096 -0.00104 -0.00110 -0.00070 -0.00067 -0.00073 -0.00068 -0.00065 -0.00071 -0.00075 -0.00072 -0.00078 -0.00065 -0.00064 -0.00067 -0.00053 -0.00052 -0.00055 -0.00053 -0.00052 -0.00055 -0.00019 -0.00019 -0.00020 -0.00020 -0.00020 -0.00021 -0.00015 -0.00015 -0.00016 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00005 0.00004 0.00006 0.00072 0.00069 0.00060 0.00075 0.00072 0.00063 0.00092 0.00107 0.00095 0.00110 0.00117 0.00131 0.00022 0.00017 0.00007 0.00002 -0.00016 -0.00017 -0.00002 -0.00002 -0.00008 -0.00005 -0.00003 0.00000 -0.00003 -0.00004 -0.00002 -0.00004 0.00004 0.00003 0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 2.87718 2.59336 2.74823 1.88635 2.37792 2.90987 2.89739 2.09393 2.92547 2.09163 2.09369 2.91998 2.09462 2.09380 2.91764 2.09567 2.09313 2.91649 2.09604 2.09090 2.08974 2.09035 2.08833 2.09070 2.08827 2.09116 2.91500 2.91344 2.08790 2.67941 2.67198 2.66899 2.07097 2.67178 2.06749 2.67406 2.07117 2.67082 2.07110 2.07092 2.05058 1.86866 1.88158 1.83721 1.85788 2.01649 1.91881 1.94236 1.97446 1.89418 1.90821 1.89465 1.91862 1.87067 1.98787 1.90143 1.88115 1.91964 1.90639 1.86292 1.95354 1.90665 1.92327 1.90985 1.90694 1.86127 1.96268 1.90586 1.90446 1.91263 1.91572 1.85959 1.93641 1.93849 1.94246 1.87911 1.88264 1.88216 1.93829 1.94193 1.94104 1.87999 1.87906 1.88073 2.18670 1.96644 2.13002 1.88712 1.96363 1.87759 1.92938 1.89338 1.91077 2.10640 2.09063 2.08598 2.09758 2.09047 2.09511 2.09787 2.07198 2.11306 2.09865 2.08980 2.09473 2.09946 2.08865 2.09504 2.08677 2.09757 2.09882 1.47658 -2.64505 -0.58158 0.07132 -3.07789 -0.36439 1.77133 -2.40599 -3.00805 -0.90427 1.13077 1.22645 -2.95296 -0.91792 -0.98955 1.11422 -3.13393 1.12611 -1.02387 -3.03898 -3.08370 1.04951 -0.96560 -0.87961 -3.02959 1.23849 3.05853 0.94054 -1.09884 0.95502 -1.16296 3.08084 -1.08607 3.07913 1.03975 3.11594 0.98894 -1.03729 -1.02721 3.12897 1.10274 1.01193 -1.11507 -3.14130 -1.04808 1.04132 3.13861 1.06806 -3.12573 -1.02843 3.09994 -1.09385 1.00344 1.04486 3.13892 -1.04742 -3.11517 -1.02112 1.07573 -1.07869 1.01536 3.11221 -2.78353 1.34311 -0.75216 0.35073 -1.80582 2.38210 3.00068 -0.12132 -1.17083 1.99036 0.91398 -2.20802 -3.13024 0.01870 -0.00819 3.14075 3.13361 0.01704 0.01138 -3.10519 -0.00011 3.13883 3.13411 -0.01013 -0.00630 -3.13924 3.10967 -0.02327 0.00524 3.14080 -3.13369 0.00186 -0.00205 -3.13760 3.13086 -0.00469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.005900 0.001481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.648600e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 4 11 12 37 11 5 6 19 7 20 21 8 22 23 9 24 25 10 26 27 28 29 30 31 32 33 12 13 34 14 15 16 35 17 36 18 38 18 39 40 1.5226 1.3723 1.4543 0.9982 1.2583 1.5398 1.5332 1.108 1.5481 1.1068 1.1079 1.5452 1.1084 1.108 1.5439 1.109 1.1076 1.5433 1.1092 1.1065 1.1058 1.1062 1.1051 1.1064 1.1051 1.1066 1.5426 1.5417 1.1049 1.4179 1.4139 1.4124 1.0959 1.4138 1.0941 1.4151 1.096 1.4133 1.096 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 12 1 1 1 5 5 6 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 28 28 29 8 8 8 31 31 32 1 1 3 2 2 2 11 11 13 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 37 5 6 19 6 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 3 12 12 11 13 34 13 34 34 14 15 15 16 35 35 17 36 36 18 38 38 18 39 39 17 40 40 117.4903 107.0679 107.8151 105.2578 106.4449 115.5307 109.9434 111.2928 113.1213 108.535 109.3371 108.5525 109.9308 107.1787 113.8986 108.9378 107.784 109.9862 109.2326 106.7362 111.9337 109.241 110.1957 109.4263 109.2587 106.6407 112.4551 109.1964 109.1177 109.586 109.7627 106.5457 110.9482 111.0691 111.2952 107.6638 107.8664 107.8393 111.0567 111.2643 111.2143 107.7153 107.6613 107.7572 125.2941 112.6693 122.0352 108.1233 112.5064 107.589 110.5454 108.472 109.4805 120.6861 119.7874 119.5172 120.1832 119.7748 120.0406 120.1996 118.7141 121.0704 120.243 119.7377 120.0191 120.2905 119.6717 120.036 119.5634 120.1827 120.253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 11 11 11 4 4 37 37 37 1 1 1 6 6 6 19 19 19 1 1 1 5 5 5 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 1 3 3 3 2 2 11 11 34 34 12 12 15 15 12 12 14 14 13 13 35 35 13 13 36 36 14 14 38 38 15 15 39 1 1 1 1 1 2 2 2 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 11 11 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 6 19 3 12 11 13 34 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 13 34 2 13 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 84.6083 -151.55 -33.3226 4.0993 -176.3388 -20.7718 101.5945 -137.7394 -172.2628 -51.7292 64.8728 70.3618 -169.1047 -52.5027 -56.6094 63.9242 -179.4738 64.5704 -58.6099 -174.0634 -176.6312 60.1885 -55.265 -50.343 -173.5233 71.0232 175.2811 53.9278 -62.9169 54.7574 -66.5958 176.5595 -62.1845 176.4623 59.6176 178.568 56.6993 -59.394 -58.8245 179.3068 63.2135 58.0101 -63.8586 -179.9519 -60.0396 59.6742 179.8409 61.2067 -179.0795 -58.9128 177.6221 -62.6641 57.5025 59.8643 179.8451 -60.0149 -178.4885 -58.5077 61.6323 -61.8074 58.1734 178.3134 -159.5259 76.915 -43.1302 20.0523 -103.5068 136.448 171.8733 -7.0123 -67.1378 113.9766 52.3005 -126.5852 -179.3618 1.0621 -0.4732 179.9507 179.5518 0.9858 0.653 -177.9129 -0.0018 179.8445 179.5732 -0.5806 -0.3596 -179.8629 178.172 -1.3313 0.298 179.9525 -179.5478 0.1066 -0.1181 -179.7723 179.3834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:9,10,7,8,18,16,17,5,6,14,15,13,4,12,11,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,15.3,17.1/rA:40OOO1CCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8;s1s3;s2s11;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.515661 0.000000 2.269438 2.771318 0.000000 1.487887 4.775419 2.770671 0.000000 2.346798 5.845285 4.081806 1.530419 0.000000 2.418651 5.203290 3.438126 1.527601 2.571960 0.000000 3.732364 7.168520 5.041457 2.531455 1.533618 3.275870 0.000000 3.274354 5.174112 3.237830 2.542426 3.879524 1.534170 4.361052 0.000000 4.859037 8.316025 6.388025 3.888756 2.528812 4.618827 1.526227 5.823740 0.000000 4.510020 6.024792 4.540837 3.894098 5.079711 2.531756 5.497895 1.525777 6.864820 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13236 0.85927 0.94691 0.90278 1.08659 1.14054 1.21302 0.28224 0.31018 0.39273 1.13229 0.85951 0.94361 0.89550 1.34912 1.04121 1.07357 0.52903 0.31557 0.28737 1.13244 0.85922 0.97188 0.83737 1.19966 1.14429 1.07141 0.39279 0.37577 0.22594 1.17448 0.81391 0.74892 0.57661 0.73559 0.87894 0.92312 -0.00349 -0.00161 0.10749 1.17427 0.81414 0.72369 0.64773 0.90805 0.85809 0.90494 0.17754 0.06117 0.16131 1.17428 0.81417 0.72696 0.61933 0.88702 0.89034 0.89669 0.13157 0.12467 0.16486 1.17427 0.81429 0.72407 0.60097 0.89952 0.86695 0.89831 0.16233 0.05866 0.15843 1.17426 0.81426 0.72311 0.61251 0.90549 0.87747 0.88554 0.12329 0.10592 0.14199 1.17422 0.81435 0.72629 0.67656 0.92480 0.87662 0.91914 0.23011 0.13937 0.22212 1.17422 0.81434 0.72554 0.67709 0.89839 0.90962 0.91370 0.17926 0.19881 0.21878 1.17454 0.81385 0.80719 0.23309 0.85341 0.77729 0.85048 0.07311 0.13846 0.08062 1.17434 0.81394 0.73921 0.62453 0.89463 0.74923 0.94620 0.07842 0.05632 0.22820 1.17436 0.81392 0.75794 0.37647 0.89915 0.92301 0.78508 -0.12797 -0.16387 0.18716 1.17434 0.81400 0.75121 0.54348 0.94254 0.92097 0.77245 0.15970 0.05907 0.23655 1.17436 0.81404 0.75099 0.54749 0.90553 0.95762 0.76641 0.05051 0.22096 0.23362 1.17439 0.81411 0.75559 0.51106 0.91335 0.94467 0.76364 -0.03737 0.15642 0.23035 1.17439 0.81412 0.75643 0.50894 0.93191 0.92479 0.76344 0.13753 -0.03119 0.23783 1.17439 0.81415 0.75601 0.52160 0.92669 0.92720 0.76639 0.09758 0.02911 0.23291 0.50985 0.26295 0.51174 0.28438 0.51275 0.27204 0.50868 0.26522 0.51304 0.28129 0.51388 0.28301 0.51495 0.28423 0.51449 0.28733 0.51125 0.24506 0.51458 0.26955 0.51460 0.26909 0.51475 0.26247 0.51453 0.26983 0.51466 0.26243 0.51547 0.27648 0.50361 0.22862 0.51560 0.22393 0.51366 0.21808 0.47918 0.16414 0.51964 0.25079 0.51916 0.24880 0.51933 0.24835 -1.0124 -2.6365 -0.0581 2.8248 -97.9016 -109.0713 -113.4813 1.1173 -3.7720 -1.7700 8.9165 -2.2533 -6.6632 1.1173 -3.7720 -1.7700 50.3334 2.1051 -56.9941 12.3615 1.1106 -35.8902 -9.0856 7.0302 -33.5968 -8.9102 -5458.6719 -2575.4814 -325.6178 -161.0116 -135.2424 -207.7956 -66.5560 -77.3439 1.2585 -1327.3488 -1083.2100 -486.9416 -22.5204 -44.9818 -50.8332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:9,10,7,8,18,16,17,5,6,14,15,13,4,12,11,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,15.3,17.1/rA:40OOO1CCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8;s1s3;s2s11;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.628086 0.000000 2.337089 2.714229 0.000000 1.522610 4.885844 2.822043 0.000000 2.474689 5.548901 3.376010 1.539841 0.000000 2.428553 5.930242 4.190779 1.533235 2.599427 0.000000 3.879356 6.876858 4.423822 2.576800 1.548103 3.241175 0.000000 2.987393 5.915593 4.540621 2.580305 3.976701 1.545186 4.610428 0.000000 5.025973 7.736186 5.373476 3.943267 2.562421 4.667322 1.543941 6.104938 0.000000 4.386047 7.303369 6.081569 3.948593 5.165433 2.567333 5.607947 1.543327 7.052454 0.000000 1.372290 2.427001 1.258335 2.475987 3.193386 3.658915 4.534535 4.004535 5.541018 5.486694 0.000000 2.427903 1.454271 2.454074 3.849059 4.483125 4.806783 5.931702 4.971614 6.814426 6.321723 1.542641 0.000000 3.112143 2.491617 3.392671 4.462973 4.635212 5.452859 6.136247 5.935404 6.724440 7.210089 2.534927 1.541689 0.000000 3.144169 3.807736 4.202934 4.371993 4.359065 5.122978 5.875486 5.796768 6.380815 6.899575 3.175257 2.572617 1.417893 0.000000 4.392665 2.807603 4.091888 5.640767 5.627904 6.762531 7.040319 7.274212 7.425324 8.592186 3.576613 2.557712 1.413946 2.446458 0.000000 4.430539 4.939235 5.378971 5.487442 5.159504 6.218013 6.571289 7.039464 6.783857 8.059995 4.474861 3.870564 2.453334 1.412362 2.824646 0.000000 5.387706 4.218494 5.292021 6.541567 6.265584 7.623963 7.627560 8.297633 7.770716 9.548174 4.767547 3.861506 2.451401 2.823765 1.413848 2.444056 0.000000 5.408485 5.109156 5.844124 6.480695 6.064445 7.393350 7.418585 8.200966 7.473963 9.318376 5.138016 4.379570 2.837956 2.451613 2.451987 1.415061 1.413334 0.000000 2.121637 4.815296 2.439629 1.108049 2.182393 2.193728 2.803362 2.785995 4.214414 4.234474 2.559084 4.065762 4.916627 5.105298 5.978164 6.275699 7.002657 7.136209 0.000000 2.622234 5.003507 2.844184 2.163283 1.106843 3.518834 2.170739 4.740156 2.748328 6.057766 2.860583 4.081119 4.106594 4.044376 4.896210 4.782534 5.518788 5.472287 2.525178 0.000000 2.745217 5.926139 4.128454 2.174502 1.107934 2.799703 2.189408 4.268433 2.829550 5.273456 3.660583 4.691889 4.570797 3.962808 5.608408 4.585763 6.061566 5.618870 3.094390 1.782416 0.000000 2.629359 6.183304 4.755402 2.163914 2.849166 1.108428 3.660143 2.187923 4.884493 2.810522 3.993046 4.900490 5.301861 4.702737 6.652317 5.675657 7.370463 6.954828 3.095909 3.780500 2.599928 0.000000 3.393732 6.881982 4.875960 2.148531 2.793031 1.107990 2.863841 2.177878 4.286796 2.792144 4.542788 5.804933 6.403428 6.038548 7.663759 7.038693 8.472156 8.200918 2.577158 3.828112 3.051426 1.778642 0.000000 4.128289 6.817067 4.181627 2.774366 2.181281 3.559577 1.108979 4.682490 2.180029 5.764599 4.565945 6.062139 6.469965 6.435170 7.317331 7.244879 8.035904 8.006337 2.541866 2.541270 3.099659 4.242568 3.153696 0.000000 4.268723 7.565803 5.185125 2.858787 2.192591 2.957907 1.107645 4.321868 2.176867 5.053126 5.154857 6.533930 6.794901 6.397848 7.819119 7.109420 8.408283 8.090517 3.188995 3.093538 2.529412 3.319569 2.268305 1.777706 0.000000 3.380527 5.948394 4.362283 2.802861 4.235422 2.178293 4.674586 1.109181 6.215744 2.181702 4.118772 5.223188 6.347330 6.417360 7.601146 7.708426 8.717848 8.769946 2.552922 4.899560 4.773481 3.098850 2.530038 4.481526 4.464614 0.000000 2.622386 5.135950 4.239470 2.821355 4.281285 2.175254 5.207059 1.106459 6.650042 2.181947 3.515486 4.207235 5.246917 5.191660 6.594036 6.499257 7.665665 7.630553 3.082208 4.873804 4.506203 2.534593 3.088554 5.310805 5.083120 1.775820 0.000000 5.114542 7.359196 5.054439 4.235517 2.825896 5.243478 2.197154 6.624756 1.105844 7.727724 5.364465 6.570056 6.399284 6.209116 6.915805 6.551495 7.221040 7.051019 4.396055 2.555192 3.206395 5.499899 5.028118 2.539183 3.103115 6.673390 7.045777 0.000000 5.217006 8.046349 5.905153 4.284534 2.824987 4.849201 2.198927 6.370467 1.106165 7.208710 5.863405 6.994198 6.710342 6.150053 7.427607 6.378626 7.613995 7.124578 4.797286 3.094613 2.641693 4.813445 4.523933 3.107441 2.547460 6.660874 6.868521 1.785730 0.000000 5.981066 8.705635 6.234456 4.767968 3.528162 5.344846 2.200975 6.725211 1.105098 7.562076 6.500404 7.833609 7.807157 7.482483 8.492813 7.878241 8.839741 8.552490 4.909303 3.772712 3.837925 5.633945 4.771581 2.529245 2.517070 6.745059 7.387119 1.787173 1.787125 0.000000 4.537473 7.536483 6.518224 4.274539 5.343430 2.833889 5.906551 2.198369 7.247443 1.106351 5.749337 6.423210 7.132497 6.631999 8.542684 7.690106 9.386876 9.015811 4.800108 6.261348 5.220087 2.624784 3.155129 6.252183 5.316862 3.108620 2.548225 7.954346 7.235556 7.816515 0.000000 5.046322 7.557978 6.568226 4.772033 6.103883 3.530405 6.577589 2.200022 8.058020 1.105069 5.999886 6.714497 7.738027 7.541939 9.103000 8.761313 10.135818 9.989420 4.910915 6.925297 6.273432 3.824727 3.808608 6.629793 6.067289 2.528189 2.527449 8.689733 8.265220 8.558061 1.785841 0.000000 5.017531 8.115691 6.599930 4.263411 5.307832 2.837587 5.441441 2.200543 6.850088 1.106592 6.139764 7.134681 7.982392 7.636122 9.347304 8.742754 10.269914 10.005036 4.477628 6.282722 5.455201 3.177390 2.608927 5.561885 4.726791 2.548279 3.109422 7.625781 7.039011 7.210419 1.786456 1.786514 0.000000 2.574676 2.075278 3.226609 4.066475 4.931562 4.692900 6.395614 4.610028 7.403760 5.809064 2.163464 1.104883 2.175703 2.820472 3.307579 4.165575 4.510868 4.859150 4.371282 4.751134 5.034961 4.691153 5.768026 6.574105 6.840588 4.978087 3.686049 7.296869 7.523885 8.413753 5.830754 6.098279 6.727905 0.000000 2.596385 4.185567 4.234247 3.767947 3.924664 4.260097 5.439618 4.920143 6.109135 5.914852 3.075567 2.774373 2.180535 1.095911 3.439267 2.178420 3.919669 3.444218 4.627904 3.891934 3.435814 3.727735 5.198707 6.055444 5.799140 5.652473 4.347622 6.125232 5.852001 7.184770 5.581153 6.586327 6.654869 2.729521 0.000000 4.836001 2.382127 4.039790 6.062352 6.164575 7.257595 7.515114 7.636961 7.950166 9.016566 3.772702 2.731876 2.163943 3.430629 1.094064 3.918277 2.189192 3.449194 6.213735 5.367321 6.312815 7.287258 8.156841 7.641848 8.345451 7.827249 6.930483 7.369186 8.081629 8.978357 9.075159 9.444636 9.781809 3.545530 4.332908 0.000000 3.673540 0.998212 2.123317 4.696220 5.285236 5.890506 6.478635 5.949081 7.307002 7.417534 2.324627 1.990848 2.991461 4.296128 3.204562 5.402540 4.583813 5.524583 4.444177 4.649655 5.821601 6.285823 6.742693 6.291769 7.242711 5.832535 5.310342 6.860766 7.733031 8.220695 7.763804 7.707999 8.132501 2.799757 4.664430 2.679947 0.000000 4.902672 5.922429 6.160893 5.808336 5.382324 6.339685 6.710244 7.245593 6.843253 8.109095 5.206981 4.746374 3.444378 2.175246 3.920640 1.096015 3.438659 2.180704 6.714710 5.173427 4.614329 5.639981 7.089089 7.510143 7.123719 8.019233 6.782317 6.735972 6.278007 7.906838 7.615575 8.866170 8.742515 4.908685 2.504668 5.014173 6.388307 0.000000 6.383687 4.829855 6.025802 7.503086 7.173568 8.649202 8.468998 9.317497 8.509159 10.599868 5.650130 4.732585 3.441490 3.919715 2.175840 3.439006 1.095979 2.179301 7.890698 6.345819 7.018088 8.434321 9.476766 8.827390 9.306792 9.684856 8.682023 7.861586 8.377786 9.546832 10.465418 11.171147 11.316868 5.423315 5.015623 2.521167 5.124887 4.347022 0.000000 6.412551 6.172245 6.871113 7.405529 6.855648 8.282686 8.128165 9.161708 8.018150 10.227499 6.198806 5.475444 3.933841 3.444741 3.445677 2.182352 2.181549 1.095885 8.097667 6.270143 6.325530 7.778662 9.039295 8.775532 8.787688 9.765690 8.625000 7.577798 7.569236 9.065121 9.866171 10.932191 10.884154 5.933867 4.349570 4.358139 6.569860 2.514352 2.514052 0.000000 0.4837993 0.2243028 0.1938325 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= 217 217 217 217 217 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58414 LenC2= 10339 LenP2D= 32593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.07D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -808.964715060296 -809.003197348752 -0.038482288456 -809.265666096595 -0.262468747843 -808.143705232644 1.121960863951 -809.273204061954 -1.129498829310 -809.398634444334 -0.125430382381 -809.400976011768 -0.002341567433 -809.401373146221 -0.000397134454 -809.401443830916 -0.000070684694 -809.401453804182 -0.000009973267 -809.401478204501 -0.000024400319 -809.401478292521 -0.000000088020 -809.401478410361 -0.000000117840 -809.401478485661 -0.000000075300 -809.401478507907 -0.000000022246 -809.401478508562 -0.000000000655 -809.401478508557 0.000000000005 -809.401478508593 -0.000000000035 -809.401478509 18 8.061417625087e+02 -4.550836018577e+03 1.603373477505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.98323764e-01 -1.03727015e+00 -2.28620938e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003491824 -0.003076287 0.013576997 0.006842252 0.028348766 -0.003739134 -0.009040973 0.030704754 -0.061352812 0.004739785 -0.010435433 0.007589429 -0.000357029 -0.002711789 -0.003993233 -0.006706985 0.000315292 -0.001520203 -0.002216283 0.000494292 -0.001374611 0.003182462 0.005573111 -0.002529253 -0.003355110 -0.005365354 -0.001940781 -0.002608501 0.004974111 -0.002333908 0.017357264 -0.020376351 0.054873721 -0.008750430 0.002428206 0.009402530 -0.004557222 -0.001463147 0.003676207 -0.005840169 -0.006117355 0.001440606 0.001503656 0.009843611 -0.001276572 -0.000416692 -0.009475358 0.000454557 0.008356539 0.003297287 -0.002382708 0.008930468 -0.006589429 -0.001819420 -0.002944152 -0.001417605 0.003403558 -0.001562836 0.000029966 -0.003121334 -0.002601804 0.001934568 0.000048100 0.001778524 -0.001430549 -0.001918179 -0.000679473 -0.000647046 -0.002026479 0.001013401 0.000491251 0.000093464 -0.000112403 -0.000151621 0.000534388 -0.000106598 -0.001442569 -0.000080750 -0.003804918 -0.002267040 0.001268513 0.006295488 -0.001478923 -0.000861720 -0.001676030 0.000414006 0.006321766 -0.003710433 -0.004014863 -0.002993987 0.002736824 0.001872438 0.005777554 -0.002084868 0.004769229 -0.003225842 -0.005877357 -0.004492184 0.001351255 -0.001107707 -0.006237726 -0.011265718 -0.001197262 -0.000520764 0.000857474 -0.000784348 0.001841261 0.000665371 -0.002056813 -0.001715654 -0.000154562 -0.000231091 -0.004905594 0.000248559 0.004148272 0.001847648 -0.000898578 0.004010729 -0.002847158 -0.000774265 0.061352812 0.009688801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -809.417361120413 -809.417379512975 -0.000018392562 -809.417379466483 0.000000046492 -809.417379575344 -0.000000108861 -809.417379607766 -0.000000032422 -809.417379613072 -0.000000005306 -809.417379613303 -0.000000000231 -809.417379613322 -0.000000000019 -809.417379613 8 8.052891947777e+02 -4.526391580512e+03 1.591642945102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818486 -18.776432 -18.760804 -10.039909 -9.973225 -9.967767 -9.918067 -9.906587 -9.905358 -9.904920 -9.904919 -9.904874 -9.903120 -9.902669 -9.901154 -9.897855 -9.888073 -9.887201 -1.022560 -0.951353 -0.928675 -0.777019 -0.752080 -0.712652 -0.704376 -0.675018 -0.672344 -0.637801 -0.618433 -0.577104 -0.545539 -0.537654 -0.532672 -0.526251 -0.507614 -0.486064 -0.468144 -0.438225 -0.425770 -0.423082 -0.412421 -0.410257 -0.405734 -0.389296 -0.388775 -0.381399 -0.371513 -0.362991 -0.360789 -0.355543 -0.344430 -0.339065 -0.322699 -0.321229 -0.316915 -0.308030 -0.301835 -0.300508 -0.298667 -0.293847 -0.290923 -0.286455 -0.281947 -0.264192 -0.252212 -0.226767 -0.224547 -0.217344 -0.061460 -0.037157 -0.031404 0.035228 0.055007 0.074442 0.079501 0.089123 0.091202 0.098969 0.106355 0.110646 0.120043 0.129266 0.131935 0.134276 0.135657 0.140140 0.142971 0.152914 0.158808 0.163075 0.166769 0.169633 0.173508 0.174155 0.178480 0.183022 0.185908 0.193927 0.196266 0.205835 0.211438 0.212377 0.221537 0.227912 0.232968 0.239754 0.246886 0.259516 0.261672 0.269005 0.273358 0.274622 0.278042 0.282696 0.296810 0.301104 0.307820 0.314468 0.319018 0.326613 0.331988 0.339670 0.346590 0.352482 0.357020 0.361557 0.368676 0.371120 0.386929 0.396287 0.401185 0.405531 0.410864 0.414483 0.420702 0.430657 0.437276 0.449498 0.459351 0.467958 0.477358 0.486642 0.490161 0.506071 0.512175 0.521852 0.525044 0.536693 0.566437 0.583764 0.593517 0.612116 0.620810 0.632418 0.656098 0.661130 0.666679 0.711944 0.716468 0.729267 0.788273 0.808673 0.819327 0.841666 0.848159 0.860366 0.879093 0.883330 0.901375 0.919990 0.931778 0.942094 0.945340 0.958885 0.966851 0.991787 1.004640 1.011484 1.025488 1.032561 1.044120 1.055461 1.068931 1.074760 1.080546 1.084913 1.092764 1.118872 1.123388 1.143658 1.169538 1.186300 1.187376 1.214186 1.235912 1.237886 1.270436 1.282973 1.320001 1.361964 1.428425 1.443300 1.501711 1.676057 1.723716 1.771688 22.287284 22.433841 22.462500 22.538970 22.549495 22.556634 22.583539 22.612453 22.637617 22.644925 22.655552 22.663737 22.679807 22.682143 22.779864 41.506307 41.526846 41.539694 29.115152 29.117217 29.118067 15.956014 15.957754 15.959268 15.955019 15.956025 15.956044 15.956070 15.956673 15.955052 15.958952 15.956568 15.954875 15.958622 15.957607 15.957649 2.472176 2.644689 2.699509 1.512709 1.450531 1.352600 1.629864 1.506780 1.605771 1.693044 1.405639 1.666775 1.453666 1.482975 1.323447 1.458607 1.485512 1.564276 1.054291 1.676037 1.282000 1.240768 1.185043 1.382294 1.481822 1.196746 1.328264 1.481156 1.205882 1.157988 1.500291 1.266368 1.261646 1.244775 1.275237 1.274354 1.447651 1.388772 1.298035 1.364250 1.395524 1.495691 1.259139 1.295618 1.938649 2.133475 2.222329 2.228630 1.146840 1.423833 2.174228 1.412243 1.587430 2.345847 1.701195 1.007478 1.314297 1.247686 1.141205 1.477462 1.242177 1.122097 1.414441 0.970370 1.398323 1.083514 1.115983 1.203403 1.116998 1.419861 1.449730 1.601547 1.179833 1.151112 1.362615 1.238190 1.233774 1.382881 1.542018 1.176148 1.424057 1.264796 1.264766 1.408613 1.384012 1.309421 1.582900 1.698104 1.342261 1.372185 1.337228 1.225390 1.350607 1.330352 1.524552 1.839341 1.458225 1.486100 1.636901 1.697584 1.477702 1.601574 1.941371 1.615019 1.455879 1.697611 1.646579 1.937400 1.709404 1.489333 1.902499 1.699073 1.957178 1.622298 1.724833 1.981561 1.911383 1.957762 2.507525 2.214860 2.435216 2.243359 2.204670 2.151479 2.087960 2.115516 2.062711 2.033885 1.881771 2.182060 1.981002 2.087614 2.274423 2.145678 2.578144 2.685419 2.041097 1.964734 1.935795 2.605228 2.399583 2.660946 2.497510 2.567714 2.763184 2.949191 2.829484 2.827371 2.909636 2.908971 2.816793 2.891496 2.969531 2.946565 2.805789 2.991504 2.958655 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13240 0.85925 0.94848 0.91366 1.05428 1.18587 1.17605 0.24892 0.40384 0.35066 1.13234 0.85947 0.94463 0.91512 1.26839 1.21061 0.96408 0.49346 0.45667 0.20928 1.13253 0.85916 0.97413 0.86233 1.22864 1.09084 1.05620 0.43500 0.39147 0.22838 1.17453 0.81391 0.74859 0.58361 0.72998 0.84034 0.94764 0.00045 0.01056 0.10855 1.17428 0.81417 0.72492 0.63688 0.89653 0.84535 0.92605 0.14911 0.03922 0.18686 1.17428 0.81417 0.72525 0.63026 0.89205 0.88456 0.89246 0.14216 0.10395 0.15411 1.17430 0.81429 0.72366 0.61481 0.88135 0.85806 0.91369 0.14954 0.06061 0.17626 1.17429 0.81429 0.72358 0.61178 0.89651 0.86346 0.89621 0.12074 0.11011 0.13920 1.17426 0.81436 0.72460 0.68969 0.91407 0.86752 0.91992 0.21719 0.14106 0.23068 1.17426 0.81436 0.72443 0.68881 0.88931 0.91776 0.89421 0.17766 0.22478 0.18946 1.17464 0.81391 0.80749 0.25514 0.84093 0.76620 0.83026 0.07688 0.14515 0.07927 1.17437 0.81395 0.73661 0.65579 0.85472 0.88596 0.83313 0.09317 0.15844 0.09463 1.17441 0.81396 0.75596 0.40816 0.88471 0.82035 0.87438 -0.09616 0.05314 -0.06491 1.17438 0.81407 0.75138 0.55086 0.91899 0.82533 0.87163 0.18769 0.15650 0.11317 1.17439 0.81406 0.75266 0.55553 0.88502 0.82913 0.89619 0.06770 0.17791 0.23144 1.17442 0.81416 0.75545 0.51882 0.89018 0.82478 0.88814 0.00220 0.18110 0.17626 1.17442 0.81415 0.75591 0.52087 0.91108 0.81893 0.87217 0.16194 0.13351 0.05566 1.17442 0.81418 0.75570 0.53261 0.89843 0.82958 0.87362 0.08390 0.19705 0.08102 0.51135 0.26293 0.51176 0.25919 0.51152 0.28679 0.51094 0.28262 0.51160 0.28546 0.51320 0.28280 0.51546 0.28201 0.51364 0.29051 0.51297 0.26583 0.51037 0.27193 0.51069 0.27642 0.51103 0.26996 0.51072 0.27700 0.51094 0.26766 0.51081 0.28147 0.51022 0.22913 0.51399 0.23827 0.51100 0.21986 0.47223 0.16132 0.51631 0.25884 0.51596 0.25758 0.51599 0.25631 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.273407 -0.454051 -0.258690 0.041843 -0.393372 -0.413235 -0.366581 -0.350182 -0.693350 -0.695045 0.210146 -0.300773 0.375987 -0.363999 -0.384043 -0.225507 -0.218638 -0.240514 0.225722 0.229046 0.201692 0.206444 0.202946 0.203994 0.202529 0.195850 0.221207 0.217698 0.212896 0.219009 0.212277 0.221402 0.207720 0.260649 0.247736 0.269139 0.366452 0.224842 0.226455 0.227707 0.00000 -1.01968008e+00 -9.30079943e-01 6.57976618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5918 -2.3640 1.6724 3.8862 -101.2516 -112.5759 -109.8599 -5.2008 -0.1890 0.1656 6.6442 -4.6801 -1.9641 -5.2008 -0.1890 0.1656 24.5468 11.3721 -20.8663 -17.3895 -22.2562 -19.2173 12.2082 1.1644 -0.7018 -8.3771 -5090.0963 -2141.6810 -1008.5738 -207.8414 -78.9420 -137.2033 -11.1778 -82.1887 -87.0134 -1254.3323 -1055.6329 -506.2880 -52.2173 14.3686 -48.7045 0 -809.4173796 8.647E-9 1.608E-5 4.9397928,-3.4795686,-1.4602242,-3.8666377,-0.1405026,0.1231488 C01 [X(C15H22O3)] -1.0196801 -0.9300799 0.6579766 @ 0.000003796 -0.000013952 -0.000002793 0.000018892 0.000034013 -0.000012586 -0.000021378 -0.000007949 -0.000034925 -0.000021098 -0.000010603 0.000013785 0.000010663 0.000013267 -0.000020136 0.000005408 0.000001444 0.000012678 -0.000019997 0.000005381 0.000009004 0.000005574 -0.000006378 -0.000019258 0.000013752 -0.000004826 -0.000002479 -0.000009483 0.000008684 0.000008263 0.000070484 0.000038701 0.000056753 -0.000091701 -0.000042675 0.000014403 0.000023656 -0.000025838 0.000020749 -0.000012559 0.000008687 -0.000008535 -0.000002404 0.000004157 -0.000009251 0.000015094 -0.000009975 -0.000000153 0.000001697 0.000003169 -0.000002257 -0.000013184 -0.000001042 0.000001476 0.000003573 -0.000000580 -0.000005158 -0.000003843 0.000006144 -0.000003507 -0.000001771 0.000002548 -0.000001573 -0.000002114 -0.000001930 -0.000003581 -0.000003268 0.000004821 0.000002485 0.000000528 0.000002997 -0.000001602 0.000003822 0.000002113 -0.000001761 0.000000014 0.000004337 0.000007903 0.000004196 -0.000000941 0.000009513 -0.000007828 0.000003502 -0.000003488 -0.000004583 0.000002511 -0.000005020 -0.000002829 0.000003325 -0.000003413 0.000004451 -0.000001467 0.000001392 0.000002617 -0.000002761 0.000006000 0.000002770 0.000001600 0.000002651 0.000017500 0.000005530 0.000007502 0.000004366 -0.000002222 -0.000009413 0.000001111 0.000000200 -0.000002412 0.000006201 -0.000014412 -0.000011258 0.000001013 -0.000001948 -0.000003185 -0.000002949 -0.000004346 -0.000003019 -0.000000188 -0.000003288 -0.000003794 228.1586999999999 AuxInfo=1/0/N:9,10,7,8,18,16,17,5,6,14,15,13,4,12,11,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,15.3,17.1/rA:40OOO1CCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8;s1s3;s2s11;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000272178 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:9,10,7,8,18,16,17,5,6,14,15,13,4,12,11,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,15.3,17.1/rA:40OOO1CCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8;s1s3;s2s11;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25932.inp" -scrdir="/scratch/" chk=000272178-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272178 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000053 0.093748 0.027369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.100729e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1320.0421224360 224 520 224 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:9,10,7,8,18,16,17,5,6,14,15,13,4,12,11,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,15.3,17.1/rA:40OOO1CCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8;s1s3;s2s11;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.628086 0.000000 2.337088 2.714229 0.000000 1.522610 4.885844 2.822042 0.000000 2.474689 5.548902 3.376010 1.539841 0.000000 2.428553 5.930242 4.190779 1.533235 2.599426 0.000000 3.879356 6.876858 4.423822 2.576800 1.548103 3.241175 0.000000 2.987394 5.915593 4.540621 2.580305 3.976701 1.545186 4.610427 0.000000 5.025973 7.736186 5.373475 3.943267 2.562421 4.667322 1.543941 6.104938 0.000000 4.386048 7.303369 6.081569 3.948593 5.165433 2.567333 5.607947 1.543327 7.052453 0.000000 1.372290 2.427002 1.258334 2.475986 3.193386 3.658915 4.534534 4.004535 5.541018 5.486694 0.000000 2.427902 1.454272 2.454074 3.849058 4.483125 4.806783 5.931701 4.971614 6.814426 6.321723 1.542641 0.000000 3.112143 2.491617 3.392670 4.462973 4.635213 5.452859 6.136247 5.935405 6.724439 7.210090 2.534928 1.541690 0.000000 3.144169 3.807736 4.202934 4.371993 4.359066 5.122977 5.875485 5.796768 6.380815 6.899575 3.175257 2.572617 1.417893 0.000000 4.392665 2.807603 4.091887 5.640766 5.627904 6.762530 7.040318 7.274212 7.425323 8.592186 3.576613 2.557712 1.413945 2.446457 0.000000 4.430539 4.939236 5.378970 5.487442 5.159504 6.218012 6.571289 7.039464 6.783857 8.059995 4.474861 3.870564 2.453334 1.412362 2.824646 0.000000 5.387705 4.218494 5.292020 6.541566 6.265584 7.623962 7.627559 8.297632 7.770715 9.548173 4.767547 3.861505 2.451399 2.823764 1.413847 2.444056 0.000000 5.408484 5.109156 5.844123 6.480695 6.064445 7.393349 7.418584 8.200965 7.473962 9.318375 5.138016 4.379570 2.837955 2.451613 2.451986 1.415061 1.413334 0.000000 2.121638 4.815297 2.439629 1.108049 2.182393 2.193727 2.803361 2.785995 4.214414 4.234474 2.559084 4.065762 4.916628 5.105298 5.978164 6.275700 7.002657 7.136209 0.000000 2.622234 5.003507 2.844183 2.163283 1.106843 3.518834 2.170739 4.740156 2.748328 6.057766 2.860584 4.081119 4.106594 4.044376 4.896210 4.782534 5.518788 5.472287 2.525178 0.000000 2.745217 5.926139 4.128454 2.174502 1.107934 2.799703 2.189408 4.268434 2.829550 5.273456 3.660584 4.691889 4.570797 3.962808 5.608408 4.585763 6.061566 5.618870 3.094390 1.782416 0.000000 2.629359 6.183304 4.755401 2.163914 2.849166 1.108427 3.660143 2.187922 4.884492 2.810521 3.993046 4.900490 5.301862 4.702738 6.652317 5.675658 7.370463 6.954828 3.095908 3.780500 2.599929 0.000000 3.393732 6.881981 4.875960 2.148531 2.793030 1.107989 2.863841 2.177877 4.286796 2.792144 4.542788 5.804932 6.403428 6.038548 7.663758 7.038693 8.472155 8.200918 2.577157 3.828112 3.051427 1.778641 0.000000 4.128289 6.817067 4.181628 2.774366 2.181281 3.559576 1.108979 4.682490 2.180028 5.764599 4.565945 6.062139 6.469966 6.435170 7.317331 7.244879 8.035904 8.006337 2.541866 2.541270 3.099660 4.242568 3.153696 0.000000 4.268724 7.565803 5.185126 2.858788 2.192591 2.957907 1.107645 4.321868 2.176867 5.053126 5.154857 6.533931 6.794902 6.397849 7.819119 7.109420 8.408283 8.090517 3.188995 3.093538 2.529412 3.319569 2.268305 1.777706 0.000000 3.380528 5.948394 4.362283 2.802861 4.235422 2.178294 4.674586 1.109182 6.215744 2.181703 4.118771 5.223188 6.347331 6.417360 7.601146 7.708427 8.717848 8.769946 2.552922 4.899560 4.773482 3.098850 2.530038 4.481526 4.464615 0.000000 2.622386 5.135949 4.239469 2.821355 4.281284 2.175254 5.207059 1.106459 6.650041 2.181948 3.515485 4.207234 5.246917 5.191660 6.594035 6.499257 7.665664 7.630553 3.082207 4.873804 4.506204 2.534592 3.088553 5.310805 5.083120 1.775820 0.000000 5.114542 7.359196 5.054439 4.235517 2.825896 5.243477 2.197154 6.624755 1.105844 7.727724 5.364465 6.570056 6.399284 6.209116 6.915805 6.551495 7.221040 7.051019 4.396055 2.555192 3.206394 5.499899 5.028117 2.539183 3.103115 6.673390 7.045776 0.000000 5.217005 8.046349 5.905153 4.284535 2.824987 4.849201 2.198927 6.370466 1.106165 7.208710 5.863405 6.994198 6.710342 6.150054 7.427607 6.378626 7.613995 7.124578 4.797286 3.094613 2.641692 4.813444 4.523933 3.107441 2.547460 6.660874 6.868521 1.785731 0.000000 5.981066 8.705635 6.234455 4.767968 3.528162 5.344845 2.200975 6.725211 1.105098 7.562075 6.500404 7.833608 7.807157 7.482483 8.492812 7.878241 8.839741 8.552489 4.909303 3.772712 3.837924 5.633944 4.771581 2.529245 2.517070 6.745060 7.387118 1.787173 1.787124 0.000000 4.537474 7.536484 6.518224 4.274540 5.343429 2.833890 5.906551 2.198369 7.247443 1.106350 5.749338 6.423210 7.132498 6.632000 8.542684 7.690106 9.386876 9.015811 4.800108 6.261348 5.220088 2.624784 3.155128 6.252183 5.316862 3.108621 2.548226 7.954347 7.235556 7.816515 0.000000 5.046322 7.557978 6.568226 4.772033 6.103883 3.530406 6.577588 2.200022 8.058020 1.105069 5.999886 6.714497 7.738028 7.541939 9.103000 8.761314 10.135817 9.989419 4.910915 6.925297 6.273432 3.824726 3.808608 6.629793 6.067289 2.528189 2.527449 8.689733 8.265219 8.558061 1.785841 0.000000 5.017531 8.115691 6.599930 4.263412 5.307831 2.837587 5.441441 2.200543 6.850088 1.106592 6.139763 7.134681 7.982392 7.636122 9.347304 8.742755 10.269914 10.005036 4.477627 6.282722 5.455202 3.177389 2.608927 5.561885 4.726792 2.548279 3.109422 7.625781 7.039011 7.210419 1.786456 1.786513 0.000000 2.574676 2.075278 3.226609 4.066475 4.931562 4.692900 6.395614 4.610028 7.403760 5.809064 2.163465 1.104882 2.175703 2.820472 3.307579 4.165575 4.510867 4.859150 4.371282 4.751134 5.034961 4.691153 5.768026 6.574105 6.840588 4.978087 3.686049 7.296869 7.523885 8.413753 5.830754 6.098279 6.727905 0.000000 2.596385 4.185567 4.234247 3.767947 3.924664 4.260097 5.439618 4.920142 6.109135 5.914852 3.075568 2.774373 2.180536 1.095912 3.439267 2.178420 3.919669 3.444217 4.627904 3.891934 3.435815 3.727735 5.198707 6.055444 5.799140 5.652474 4.347622 6.125233 5.852001 7.184770 5.581153 6.586327 6.654869 2.729521 0.000000 4.836001 2.382128 4.039790 6.062351 6.164575 7.257595 7.515114 7.636962 7.950167 9.016566 3.772702 2.731877 2.163943 3.430629 1.094064 3.918277 2.189191 3.449193 6.213736 5.367322 6.312815 7.287258 8.156841 7.641849 8.345451 7.827250 6.930483 7.369187 8.081630 8.978358 9.075160 9.444637 9.781809 3.545530 4.332908 0.000000 3.673539 0.998212 2.123316 4.696219 5.285236 5.890506 6.478635 5.949081 7.307001 7.417534 2.324627 1.990848 2.991461 4.296128 3.204562 5.402539 4.583812 5.524583 4.444177 4.649655 5.821600 6.285822 6.742693 6.291768 7.242711 5.832535 5.310341 6.860766 7.733031 8.220695 7.763804 7.707999 8.132501 2.799757 4.664430 2.679947 0.000000 4.902671 5.922429 6.160892 5.808336 5.382324 6.339685 6.710244 7.245593 6.843253 8.109094 5.206981 4.746374 3.444378 2.175246 3.920639 1.096015 3.438660 2.180704 6.714710 5.173427 4.614329 5.639982 7.089089 7.510143 7.123719 8.019233 6.782317 6.735973 6.278007 7.906837 7.615575 8.866170 8.742515 4.908685 2.504668 5.014173 6.388306 0.000000 6.383686 4.829855 6.025802 7.503085 7.173568 8.649201 8.468998 9.317497 8.509159 10.599868 5.650131 4.732586 3.441489 3.919715 2.175840 3.439006 1.095980 2.179301 7.890698 6.345819 7.018088 8.434322 9.476766 8.827391 9.306792 9.684856 8.682023 7.861587 8.377787 9.546832 10.465419 11.171148 11.316869 5.423316 5.015624 2.521167 5.124887 4.347022 0.000000 6.412551 6.172245 6.871113 7.405530 6.855649 8.282685 8.128165 9.161708 8.018150 10.227499 6.198807 5.475445 3.933840 3.444742 3.445678 2.182353 2.181550 1.095885 8.097667 6.270144 6.325530 7.778663 9.039295 8.775533 8.787689 9.765691 8.625000 7.577798 7.569236 9.065121 9.866171 10.932192 10.884154 5.933867 4.349570 4.358139 6.569860 2.514352 2.514052 0.000000 C15H22O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:9,10,7,8,18,16,17,5,6,14,15,13,4,12,11,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,15.3,17.1/rA:40OOO1CCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8;s1s3;s2s11;s12;s13;s13;s14;s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4837994 0.2243028 0.1938326 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= 11628 NPrTT= 58414 LenC2= 10339 LenP2D= 32593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.07D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -808.993255960522 -808.986220805529 0.007035154993 -809.242296860681 -0.256076055152 -808.374163435473 0.868133425208 -809.336666974158 -0.962503538685 -809.414329962946 -0.077662988788 -809.417157541172 -0.002827578226 -809.417321314275 -0.000163773103 -809.417358340965 -0.000037026689 -809.417343132920 0.000015208045 -809.417341826753 0.000001306167 -809.417343685099 -0.000001858346 -809.417343687542 -0.000000002443 -809.417343796053 -0.000000108511 -809.417343798423 -0.000000002370 -809.417343798478 -0.000000000055 -809.417343798561 -0.000000000083 -809.417343798500 0.000000000061 -809.417343799 18 8.052893524152e+02 -4.526391853396e+03 1.591643034746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239484. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 2.33D+02 6.01D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 9.68D+01 2.77D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.77D-01 5.06D-02. 120 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 8.51D-05 7.47D-04. 61 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.09D-08 1.34D-05. 3 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 9.37D-13 9.87D-08. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 4.16D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 546 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.498 -14.085 151.966 7.513 14.320 156.056 299.857 -28.964 235.513 24.108 37.897 312.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3002.500S 2018-03-14T23:27:37.000+01:00 -18.81848 -18.77643 -18.76081 -10.03990 -9.97323 -9.96776 -9.91808 -9.90659 -9.90536 -9.90492 -9.90491 -9.90489 -9.90311 -9.90267 -9.90116 -9.89785 -9.88807 -9.88720 -1.02256 -0.95135 -0.92868 -0.77702 -0.75208 -0.71264 -0.70438 -0.67502 -0.67236 -0.63780 -0.61843 -0.57710 -0.54555 -0.53765 -0.53267 -0.52625 -0.50761 -0.48606 -0.46813 -0.43822 -0.42577 -0.42308 -0.41242 -0.41026 -0.40573 -0.38929 -0.38878 -0.38140 -0.37153 -0.36299 -0.36079 -0.35554 -0.34443 -0.33906 -0.32270 -0.32123 -0.31691 -0.30803 -0.30183 -0.30051 -0.29866 -0.29384 -0.29092 -0.28645 -0.28195 -0.26419 -0.25221 -0.22677 -0.22456 -0.21735 -0.06146 -0.03717 -0.03141 0.03522 0.05500 0.07444 0.07950 0.08913 0.09121 0.09897 0.10635 0.11066 0.12005 0.12927 0.13193 0.13428 0.13566 0.14014 0.14298 0.15292 0.15881 0.16307 0.16678 0.16964 0.17351 0.17415 0.17848 0.18302 0.18590 0.19392 0.19627 0.20583 0.21142 0.21237 0.22153 0.22791 0.23297 0.23975 0.24687 0.25952 0.26168 0.26901 0.27336 0.27462 0.27804 0.28272 0.29683 0.30113 0.30782 0.31447 0.31903 0.32660 0.33198 0.33966 0.34659 0.35247 0.35701 0.36154 0.36866 0.37111 0.38692 0.39632 0.40116 0.40557 0.41086 0.41448 0.42072 0.43067 0.43727 0.44951 0.45935 0.46796 0.47736 0.48663 0.49014 0.50608 0.51218 0.52184 0.52503 0.53669 0.56643 0.58376 0.59351 0.61207 0.62079 0.63238 0.65606 0.66114 0.66660 0.71193 0.71647 0.72925 0.78828 0.80868 0.81932 0.84165 0.84814 0.86038 0.87910 0.88334 0.90138 0.91999 0.93179 0.94210 0.94535 0.95889 0.96684 0.99179 1.00464 1.01149 1.02548 1.03256 1.04409 1.05545 1.06893 1.07476 1.08055 1.08491 1.09275 1.11888 1.12340 1.14366 1.16954 1.18631 1.18737 1.21419 1.23592 1.23788 1.27044 1.28297 1.31999 1.36198 1.42843 1.44330 1.50170 1.67609 1.72372 1.77168 22.28728 22.43385 22.46250 22.53898 22.54949 22.55663 22.58354 22.61245 22.63762 22.64493 22.65554 22.66374 22.67981 22.68214 22.77986 41.50631 41.52684 41.53970 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.273392 -0.454012 -0.258724 0.041793 -0.393340 -0.413106 -0.366498 -0.350205 -0.693316 -0.694971 0.210176 -0.300837 0.375741 -0.363895 -0.384155 -0.225455 -0.218599 -0.240482 0.225713 0.229033 0.201685 0.206423 0.202901 0.203967 0.202500 0.195833 0.221212 0.217679 0.212878 0.218998 0.212257 0.221396 0.207699 0.260694 0.247764 0.269197 0.366453 0.224839 0.226452 0.227703 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C C C C C C C C C -0.273392 -0.087559 -0.258724 0.267507 0.037378 -0.003781 0.039968 0.066840 -0.043760 -0.053619 0.210176 -0.040143 0.375741 -0.116131 -0.114958 -0.000616 0.007853 -0.012780 0.00000 1.06023291e+00 8.19936988e-01 7.35275834e-01 1.94498131e+02 -1.40850652e+01 1.51966384e+02 7.51283970e+00 1.43198281e+01 1.56055824e+02 -10.9956 -8.2134 -0.0008 -0.0008 -0.0002 2.1059 10.4405 19.4792 34.8576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1031 19.4190 34.7743 45.2670 56.5655 66.2543 72.9839 75.4677 95.7605 150.9817 161.2980 189.6918 214.9032 228.3520 233.6505 247.7489 266.2966 301.8401 304.1483 331.8624 382.6242 404.4924 434.4789 450.7514 471.0226 501.3832 509.3529 587.4926 614.8612 658.0345 699.3186 717.0442 732.0717 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