Gaussian 09 GINC-KIMIK2035 CBGUSER 000228036 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.13149999999985 0 1 AuxInfo=1/0/N:19,18,17,16,15,13,11,14,8,10,9,12,7,5,6,3,2,4,1/CRV:8.3,15.1/rA:42OOOOOO1NCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s3s9;s1s10;s1s4s8;s5s11;s6s7;s14;s15;s16;s17;s18;s8;s9;s10;s11;s12;s7;s13;s13;s2;s3;s15;s15;s4;s16;s16;s17;s17;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15257.inp" -scrdir="/scratch/" chk=000228036.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 000228036 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R41 R42 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 9 28 10 29 12 32 13 37 14 8 14 25 9 12 20 10 21 11 22 13 23 24 26 27 15 16 30 31 17 33 34 18 35 36 19 38 39 40 41 42 1.4438 1.4536 1.439 0.9809 1.4263 0.9953 1.3951 0.9854 1.4268 0.9944 1.217 1.4725 1.4087 1.0155 1.5525 1.5559 1.1282 1.5469 1.112 1.5508 1.1138 1.5377 1.115 1.1112 1.1085 1.1033 1.5122 1.5352 1.1105 1.1092 1.5323 1.11 1.109 1.5356 1.1071 1.107 1.5266 1.1081 1.108 1.096 1.0962 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 11 9 10 12 13 8 8 14 7 7 7 9 9 12 2 2 2 8 8 10 3 3 3 9 9 11 1 1 1 10 10 13 1 1 1 4 4 8 5 5 5 11 11 26 6 6 7 14 14 14 16 16 30 15 15 15 17 17 33 16 16 16 18 18 35 17 17 17 19 19 38 18 18 18 40 40 41 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 28 29 32 37 14 25 25 9 12 20 12 20 20 8 10 21 10 21 21 9 11 22 11 22 22 10 13 23 13 23 23 4 8 24 8 24 24 11 26 27 26 27 27 7 15 15 16 30 31 30 31 31 17 33 34 33 34 34 18 35 36 35 36 36 19 38 39 38 39 39 40 41 42 41 42 42 112.5411 110.5447 109.8326 111.9543 110.0076 120.394 116.2738 123.306 109.7664 111.2498 109.0479 108.4889 109.3312 108.9289 108.6212 103.9452 109.4883 112.1624 111.2577 111.0657 109.8899 108.8008 103.4648 111.6949 110.7032 111.9511 108.9803 104.6559 109.3658 112.5398 110.4004 110.7015 104.3022 108.0825 111.3041 114.179 105.7494 112.9269 109.4419 104.0467 109.9052 111.1867 112.5337 109.388 119.5716 126.0166 114.4117 110.5916 109.8901 110.7282 109.7794 109.8107 105.9364 111.4118 109.5576 109.6672 110.5043 110.4875 105.0174 111.1556 110.1992 110.2359 109.636 109.6634 105.8112 111.6664 109.8844 109.9105 109.7241 109.7306 105.7544 111.7059 111.1054 111.7215 107.3099 107.4329 107.3258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 12 12 12 11 11 11 28 28 28 29 29 29 32 32 32 37 37 37 14 14 14 25 25 25 8 8 25 25 7 7 7 12 12 12 20 20 20 7 7 7 9 9 9 20 20 20 2 2 2 8 8 8 21 21 21 3 3 3 9 9 9 22 22 22 1 1 1 10 10 10 23 23 23 6 6 6 7 7 7 14 14 14 30 30 30 31 31 31 15 15 15 33 33 33 34 34 34 16 16 16 35 35 35 36 36 36 17 17 17 38 38 38 39 39 39 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 13 13 13 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 13 23 4 8 24 8 10 21 9 11 22 1 8 24 11 26 27 9 12 20 9 12 20 6 15 6 15 2 10 21 2 10 21 2 10 21 1 4 24 1 4 24 1 4 24 3 11 22 3 11 22 3 11 22 1 13 23 1 13 23 1 13 23 5 26 27 5 26 27 5 26 27 16 30 31 16 30 31 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 19 38 39 19 38 39 19 38 39 40 41 42 40 41 42 40 41 42 -63.9103 175.4961 56.8614 -169.7751 68.3618 -56.1922 -82.999 157.4084 38.6749 48.0681 -74.5094 166.3105 -50.2775 67.4702 -167.759 -54.6816 -173.5885 69.3765 -99.379 140.5346 20.3701 78.8165 -41.2699 -161.4344 1.368 -178.5554 -176.6959 3.3807 175.1903 -70.4891 54.6043 -63.0573 51.2633 176.3568 55.6143 169.9349 -64.9716 61.5161 -54.0441 -174.9052 -59.3236 -174.8838 64.2551 -178.2491 66.1907 -54.6704 -52.0369 68.8127 -165.7056 -169.1918 -48.3422 77.1395 65.6092 -173.5412 -48.0595 173.7577 -70.6201 53.6225 52.2758 167.898 -67.8594 -72.5136 43.1086 167.3512 -168.1944 -53.8095 69.3024 73.6073 -172.0078 -48.8959 -50.4689 63.916 -172.9721 4.2119 -117.1444 126.1688 -175.8705 62.7732 -53.9136 -178.7436 -56.1562 58.614 -57.3219 65.2656 -179.9642 58.7619 -178.6506 -63.8804 -179.9402 58.3029 -58.1235 58.018 -63.7389 179.8347 -57.7702 -179.5271 64.0464 -179.9846 -57.9887 57.9932 -57.9001 64.0958 -179.9223 57.866 179.8619 -64.1563 60.1883 179.9847 -60.1883 -61.8998 57.8966 177.7236 -177.686 -57.8897 61.9373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 252 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 10690 LenP2D= 33477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.75D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00234 0.00296 0.00303 0.00381 0.00458 0.00585 0.00601 0.00691 0.00878 0.00977 0.01112 0.01355 0.01444 0.01803 0.02134 0.02949 0.03283 0.03425 0.03487 0.03507 0.03635 0.04115 0.04316 0.04571 0.04658 0.04794 0.04813 0.04823 0.04951 0.05203 0.05267 0.05442 0.05500 0.05555 0.05568 0.05865 0.05971 0.06099 0.06679 0.06974 0.07596 0.07914 0.08330 0.08371 0.08412 0.09377 0.09521 0.11126 0.11618 0.11910 0.12174 0.12212 0.12240 0.13049 0.13681 0.14904 0.15493 0.15847 0.15999 0.16022 0.16041 0.16152 0.16471 0.17065 0.17678 0.18635 0.19368 0.19665 0.21689 0.21838 0.21957 0.21997 0.22067 0.22464 0.23612 0.24741 0.25752 0.26483 0.27277 0.27830 0.28297 0.28930 0.29208 0.29405 0.29894 0.30910 0.31170 0.32120 0.32252 0.32401 0.32493 0.32589 0.32648 0.32661 0.32749 0.32757 0.32806 0.32822 0.32923 0.32939 0.33274 0.34072 0.34125 0.34160 0.34476 0.35182 0.35502 0.36844 0.39007 0.41819 0.43980 0.45012 0.45164 0.46910 0.48618 0.49937 0.51144 0.51240 0.89598 RFO step: Lambda=-3.52577114D-08. 1 2 3 0.00153896 0.00000132 0.00000000 0.00000082 0.00000004 0.00000004 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 R41 R42 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 A72 A73 A74 A75 A76 A77 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.80721 2.82057 2.79736 1.86757 2.78375 1.88454 2.68688 1.87762 2.76454 1.88866 2.39636 2.78173 2.63621 1.93649 2.93587 2.92159 2.08851 2.91749 2.09243 2.93765 2.08729 2.90663 2.09938 2.08656 2.08216 2.10277 2.88851 2.92545 2.09550 2.09366 2.91791 2.09016 2.09546 2.92140 2.09822 2.09857 2.91759 2.09542 2.09585 2.09082 2.08872 2.09089 1.91656 1.91937 1.84681 1.90545 1.87447 2.12448 2.04199 2.10774 1.94135 1.89559 1.86508 1.92525 1.90472 1.93117 1.93260 1.82039 1.92335 1.95496 1.90816 1.92316 1.91577 1.93174 1.84256 1.95271 1.91159 1.90616 1.89974 1.87793 1.91551 1.95701 1.90572 1.90759 1.90290 1.86580 1.90914 1.97674 1.86264 1.94606 1.93982 1.85824 1.94737 1.91154 1.91116 1.89434 2.11538 2.14844 2.01920 1.95974 1.87295 1.93956 1.89442 1.92864 1.86458 1.96346 1.88984 1.91126 1.92351 1.91216 1.86066 1.96948 1.90895 1.91610 1.90535 1.90504 1.85540 1.96987 1.90463 1.90550 1.91276 1.91251 1.85501 1.93760 1.94506 1.93787 1.88086 1.87849 1.88118 -1.14691 3.01180 0.93780 -2.93178 1.20855 -0.90094 -1.37715 2.80004 0.73623 0.70154 -1.46238 2.76030 -1.30983 0.76503 2.91303 -0.78393 -2.86449 1.35474 -1.62593 2.53527 0.45140 1.37307 -0.74892 -2.83278 -0.01438 -3.13761 -3.00808 0.15188 3.04258 -1.21658 0.92024 -1.13600 0.88802 3.02484 0.98911 3.01314 -1.13323 1.07644 -1.01969 -3.12092 -1.05537 3.13169 1.03045 3.11843 1.02231 -1.07893 -0.88610 1.26553 -2.90148 -2.97709 -0.82545 1.29072 1.17783 -2.95372 -0.83754 3.08053 -1.12703 0.98974 0.93794 3.01357 -1.15285 -1.18137 0.89426 3.01102 -3.00211 -0.95374 1.12162 1.19265 -3.04216 -0.96680 -0.92304 1.12534 -3.08249 0.81200 -1.26828 2.98223 -2.34834 1.85457 -0.17811 -3.02057 -0.89047 1.13187 -0.95291 1.17718 -3.08366 1.08635 -3.06674 -1.04440 -3.12746 1.03126 -0.99826 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-0.00026 -0.00026 -0.00028 -0.00028 -0.00025 -0.00027 -0.00027 -0.00005 -0.00011 0.00003 0.00000 -0.00005 0.00002 0.00005 -0.00002 -0.00007 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00006 -0.00003 0.00002 -0.00005 -0.00001 -0.00001 0.00001 -0.00008 -0.00001 0.00000 0.00002 -0.00001 -0.00007 0.00004 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00007 -0.00003 0.00013 -0.00002 0.00005 -0.00016 0.00005 0.00000 -0.00008 -0.00001 0.00006 0.00005 -0.00005 0.00004 0.00003 -0.00005 -0.00005 0.00002 -0.00001 0.00006 0.00007 -0.00001 0.00012 -0.00005 -0.00004 -0.00008 -0.00008 0.00020 0.00004 -0.00007 0.00003 -0.00012 0.00005 -0.00001 0.00001 0.00002 -0.00012 0.00005 -0.00017 0.00001 0.00006 0.00005 0.00008 -0.00003 -0.00003 -0.00002 0.00005 -0.00001 0.00008 0.00003 0.00001 -0.00010 0.00000 -0.00008 0.00009 0.00002 -0.00008 0.00005 0.00001 0.00000 -0.00005 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00030 -0.00029 -0.00029 0.00017 0.00012 0.00006 0.00035 0.00034 0.00032 0.00020 0.00022 0.00025 -0.00036 -0.00033 -0.00033 -0.00073 -0.00070 -0.00070 0.00096 0.00097 0.00090 0.00009 0.00009 0.00002 -0.00032 -0.00038 0.00058 0.00052 -0.00014 -0.00017 -0.00009 -0.00018 -0.00021 -0.00013 -0.00014 -0.00017 -0.00009 0.00006 -0.00001 0.00009 0.00014 0.00007 0.00017 0.00015 0.00008 0.00018 0.00007 0.00007 -0.00009 0.00005 0.00005 -0.00011 0.00001 0.00001 -0.00015 0.00025 0.00040 0.00023 0.00020 0.00035 0.00018 0.00034 0.00049 0.00032 0.00024 0.00017 0.00022 0.00025 0.00018 0.00023 0.00033 0.00027 0.00032 0.00114 0.00109 0.00102 0.00120 0.00115 0.00108 -0.00007 -0.00015 -0.00008 0.00003 -0.00006 0.00001 -0.00002 -0.00011 -0.00004 0.00056 0.00059 0.00062 0.00055 0.00058 0.00061 0.00056 0.00059 0.00062 0.00015 0.00020 0.00021 0.00010 0.00015 0.00015 0.00009 0.00014 0.00014 -0.00053 -0.00057 -0.00055 -0.00057 -0.00062 -0.00059 -0.00055 -0.00060 -0.00057 2.80716 2.82046 2.79739 1.86756 2.78370 1.88455 2.68693 1.87759 2.76447 1.88864 2.39635 2.78178 2.63620 1.93649 2.93593 2.92156 2.08852 2.91744 2.09242 2.93764 2.08730 2.90656 2.09937 2.08655 2.08218 2.10276 2.88844 2.92549 2.09547 2.09368 2.91792 2.09015 2.09546 2.92139 2.09823 2.09855 2.91760 2.09540 2.09586 2.09082 2.08872 2.09087 1.91649 1.91935 1.84694 1.90543 1.87452 2.12432 2.04204 2.10774 1.94127 1.89557 1.86515 1.92529 1.90466 1.93121 1.93264 1.82034 1.92330 1.95498 1.90815 1.92321 1.91584 1.93173 1.84268 1.95266 1.91155 1.90608 1.89966 1.87813 1.91555 1.95694 1.90575 1.90747 1.90294 1.86579 1.90914 1.97676 1.86252 1.94611 1.93966 1.85824 1.94743 1.91159 1.91125 1.89431 2.11535 2.14842 2.01925 1.95973 1.87302 1.93959 1.89443 1.92854 1.86459 1.96339 1.88993 1.91128 1.92343 1.91221 1.86066 1.96948 1.90890 1.91614 1.90535 1.90506 1.85538 1.96985 1.90466 1.90551 1.91279 1.91247 1.85500 1.93760 1.94505 1.93789 1.88084 1.87850 1.88120 -1.14721 3.01151 0.93751 -2.93161 1.20867 -0.90088 -1.37680 2.80037 0.73656 0.70173 -1.46216 2.76054 -1.31019 0.76470 2.91270 -0.78466 -2.86519 1.35403 -1.62497 2.53623 0.45230 1.37316 -0.74882 -2.83275 -0.01470 -3.13799 -3.00750 0.15240 3.04244 -1.21675 0.92014 -1.13618 0.88781 3.02471 0.98898 3.01297 -1.13332 1.07650 -1.01969 -3.12083 -1.05524 3.13176 1.03062 3.11858 1.02239 -1.07875 -0.88603 1.26561 -2.90156 -2.97704 -0.82540 1.29061 1.17784 -2.95370 -0.83769 3.08078 -1.12663 0.98996 0.93814 3.01392 -1.15267 -1.18103 0.89475 3.01134 -3.00188 -0.95356 1.12184 1.19290 -3.04197 -0.96657 -0.92271 1.12561 -3.08218 0.81314 -1.26719 2.98325 -2.34714 1.85572 -0.17703 -3.02063 -0.89063 1.13179 -0.95289 1.17712 -3.08365 1.08633 -3.06685 -1.04444 -3.12690 1.03185 -0.99764 1.04537 -1.07907 -3.10856 -0.99667 -3.12110 1.13259 -3.13653 -1.00537 1.01529 -1.01009 1.12107 -3.14145 1.01117 -3.14085 -1.12019 1.04647 -3.13996 -1.04256 -1.08011 1.01664 3.11405 -3.10928 -1.01252 1.08488 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.007031 0.001539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.691192e-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 R41 R42 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 9 28 10 29 12 32 13 37 14 8 14 25 9 12 20 10 21 11 22 13 23 24 26 27 15 16 30 31 17 33 34 18 35 36 19 38 39 40 41 42 1.4855 1.4926 1.4803 0.9883 1.4731 0.9973 1.4218 0.9936 1.4629 0.9994 1.2681 1.472 1.395 1.0247 1.5536 1.546 1.1052 1.5439 1.1073 1.5545 1.1045 1.5381 1.1109 1.1042 1.1018 1.1127 1.5285 1.5481 1.1089 1.1079 1.5441 1.1061 1.1089 1.5459 1.1103 1.1105 1.5439 1.1088 1.1091 1.1064 1.1053 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 11 9 10 12 13 8 8 14 7 7 7 9 9 12 2 2 2 8 8 10 3 3 3 9 9 11 1 1 1 10 10 13 1 1 1 4 4 8 5 5 5 11 11 26 6 6 7 14 14 14 16 16 30 15 15 15 17 17 33 16 16 16 18 18 35 17 17 17 19 19 38 18 18 18 40 40 41 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 28 29 32 37 14 25 25 9 12 20 12 20 20 8 10 21 10 21 21 9 11 22 11 22 22 10 13 23 13 23 23 4 8 24 8 24 24 11 26 27 26 27 27 7 15 15 16 30 31 30 31 31 17 33 34 33 34 34 18 35 36 35 36 36 19 38 39 38 39 39 40 41 42 41 42 42 109.8109 109.9718 105.8144 109.1741 107.3992 121.7235 116.9976 120.7647 111.2312 108.6092 106.8614 110.3084 109.1321 110.6481 110.73 104.3008 110.1996 112.0107 109.3296 110.1888 109.7657 110.6805 105.5709 111.882 109.5263 109.2149 108.8468 107.5975 109.7507 112.1283 109.1896 109.2968 109.0279 106.9024 109.3855 113.2587 106.7216 111.501 111.1438 106.4691 111.5763 109.5232 109.5016 108.5374 121.2026 123.0968 115.6917 112.2848 107.312 111.1284 108.5424 110.503 106.8328 112.4982 108.2798 109.507 110.2092 109.5589 106.6078 112.8428 109.3749 109.7845 109.1682 109.151 106.3068 112.8651 109.1273 109.1773 109.5931 109.5786 106.2844 111.0162 111.4438 111.0317 107.7656 107.6297 107.7839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 12 11 11 11 28 28 28 29 29 29 32 32 32 37 37 37 14 14 14 25 25 25 8 8 25 25 7 7 7 12 12 12 20 20 20 7 7 7 9 9 9 20 20 20 2 2 2 8 8 8 21 21 21 3 3 3 9 9 9 22 22 22 1 1 1 10 10 10 23 23 23 6 6 6 7 7 7 14 14 14 30 30 30 31 31 31 15 15 15 33 33 33 34 34 34 16 16 16 35 35 35 36 36 36 17 17 17 38 38 38 39 39 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 13 13 13 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 10 13 23 4 8 24 8 10 21 9 11 22 1 8 24 11 26 27 9 12 20 9 12 20 6 15 6 15 2 10 21 2 10 21 2 10 21 1 4 24 1 4 24 1 4 24 3 11 22 3 11 22 3 11 22 1 13 23 1 13 23 1 13 23 5 26 27 5 26 27 5 26 27 16 30 31 16 30 31 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 19 38 39 19 38 39 19 38 39 40 41 42 40 41 42 40 41 -65.7128 172.5633 53.7319 -167.9789 69.2447 -51.6198 -78.905 160.4303 42.183 40.195 -83.7883 158.1534 -75.0475 43.8329 166.9041 -44.9158 -164.1233 77.6207 -93.1592 145.26 25.8636 78.6711 -42.9097 -162.3061 -0.8239 -179.7717 -172.3502 8.702 174.327 -69.7052 52.7257 -65.0882 50.8797 173.3105 56.6721 172.64 -64.9292 61.6754 -58.4237 -178.8158 -60.4685 179.4324 59.0403 178.673 58.5739 -61.8182 -50.7699 72.5098 -166.2424 -170.5748 -47.295 73.9528 67.4848 -169.2355 -47.9877 176.5014 -64.574 56.7078 53.7402 172.6648 -66.0534 -67.6874 51.2372 172.519 -172.0085 -54.645 64.264 68.3338 -174.3027 -55.3938 -52.8863 64.4772 -176.6139 46.5241 -72.6669 170.8694 -134.5502 106.2588 -10.2049 -173.0658 -51.0203 64.8514 -54.598 67.4475 -176.6808 62.2432 -175.7113 -59.8396 -179.1904 59.0869 -57.1961 59.8636 -61.8591 -178.1421 -57.137 -178.8597 64.8573 -179.7188 -57.6152 58.1603 -57.8795 64.2241 -180.0004 57.9309 -179.9655 -64.19 59.9883 -179.8741 -59.7029 -61.8531 58.2845 178.4558 -178.1167 -57.9791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 254.13149999999985 AuxInfo=1/0/N:19,18,17,16,15,13,11,14,8,10,9,12,7,5,6,3,2,4,1/CRV:8.3,15.1/rA:42OOOOOO1NCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s3s9;s1s10;s1s4s8;s5s11;s6s7;s14;s15;s16;s17;s18;s8;s9;s10;s11;s12;s7;s13;s13;s2;s3;s15;s15;s4;s16;s16;s17;s17;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.460806 0.000000 3.674577 2.665385 0.000000 2.249738 4.229110 5.504048 0.000000 3.618677 4.744254 2.886781 5.830721 0.000000 4.983754 4.493640 5.815904 4.364271 7.733299 0.000000 2.905057 3.721066 4.424470 2.921141 5.745806 2.271046 0.000000 2.436707 2.430612 3.808896 2.478970 5.293142 2.762586 1.472532 0.000000 2.871968 1.439007 2.434859 3.792556 4.542098 3.564416 2.474879 1.552541 0.000000 2.438438 2.353021 1.426268 4.198675 3.093658 4.760132 3.095985 2.572044 1.546943 0.000000 1.443813 2.942486 2.421737 3.561573 2.420888 5.563069 3.605471 2.951480 2.563509 1.550781 0.000000 1.453587 2.913864 4.157426 1.395148 4.802739 4.117780 2.499953 1.555860 2.522522 2.915203 2.409684 0.000000 2.360643 4.393647 3.053986 4.585078 1.426753 6.759292 4.629418 4.316424 3.928181 2.568596 1.537715 3.702758 0.000000 4.303241 4.584363 5.453811 3.919091 7.060073 1.216984 1.408711 2.500369 3.396409 4.260819 4.973892 3.722583 5.991254 0.000000 5.152704 5.953576 6.386858 4.854143 7.739035 2.435562 2.455996 3.837625 4.649208 5.201066 5.880554 4.859269 6.617624 1.512170 0.000000 6.609322 6.963786 7.554955 6.117978 9.157846 2.805859 3.785197 5.005127 5.745264 6.477324 7.292291 6.162082 8.093396 2.505270 1.535183 0.000000 7.639613 8.346087 8.660264 7.218843 10.042936 4.326130 4.987145 6.331373 7.054512 7.590367 8.353633 7.369197 8.956908 3.869679 2.534198 1.532272 0.000000 9.049323 9.436953 9.881888 8.507151 11.455216 5.199780 6.289877 7.535780 8.217444 8.882351 9.734651 8.662908 10.408358 5.035845 3.897879 2.530678 1.535607 0.000000 10.151803 10.799199 11.046896 9.670027 12.440065 6.652190 7.519351 8.845565 9.523880 10.050661 10.856260 9.890868 11.383757 6.361149 5.067858 3.891536 2.533701 1.526608 0.000000 3.409918 2.654023 4.608080 2.806896 6.295505 2.355513 2.127357 1.128231 2.200674 3.533752 3.943615 2.198287 5.377184 2.589279 4.071368 4.974990 6.413299 7.461452 8.856843 0.000000 3.867042 2.091656 2.764088 4.659624 5.255210 3.233467 2.711341 2.213337 1.112018 2.205958 3.531940 3.507373 4.747695 3.218088 4.407815 5.297145 6.618306 7.667958 8.996730 2.588249 0.000000 2.832180 3.329949 2.003631 4.588552 3.354392 4.707233 2.949621 2.978004 2.202674 1.113784 2.221883 3.491328 2.734612 4.010377 4.664007 5.958333 6.921782 8.249242 9.323824 4.002112 2.488891 0.000000 2.096557 2.689310 2.645204 3.829858 2.627581 6.085116 4.345070 3.364980 2.886624 2.203112 1.115027 2.643011 2.195466 5.672992 6.734712 8.092157 9.244544 10.581077 11.765082 4.153444 3.915218 3.133055 0.000000 2.126329 2.646782 4.287511 2.005671 4.922845 4.784274 3.477269 2.236595 2.839361 3.307100 2.669377 1.111173 4.036812 4.604402 5.855562 7.078427 8.355277 9.591478 10.869309 2.543187 3.877299 4.129085 2.413990 0.000000 2.559277 4.202461 4.373826 3.017966 5.251693 3.197406 1.015500 2.126843 2.904496 3.000843 3.314448 2.669636 4.045452 2.141673 2.645367 4.142295 5.107799 6.531197 7.619134 3.008808 3.252807 2.626130 4.228931 3.745186 0.000000 2.573184 5.082604 4.073399 4.568222 2.008035 7.393584 5.211650 4.873130 4.733654 3.530875 2.196705 3.935601 1.108527 6.604208 7.201585 8.714580 9.539751 11.022296 11.962707 5.886323 5.649539 3.754112 2.578528 4.183697 4.589377 0.000000 2.719018 4.933590 3.374047 4.865627 2.079641 6.623297 4.443941 4.485855 4.167278 2.774681 2.209597 4.098985 1.103343 5.720900 6.115131 7.591453 8.312067 9.784442 10.664811 5.605096 4.821812 2.477554 3.127476 4.670947 3.696039 1.805059 0.000000 4.295380 0.980930 3.432106 4.703999 5.700019 4.327930 4.074654 2.805836 2.005918 3.208241 3.907195 3.517624 5.367719 4.676357 6.116036 6.945271 8.395323 9.362289 10.782945 2.640882 2.253865 4.079038 3.639008 3.200845 4.729568 6.053452 5.868560 0.000000 3.969651 2.195394 0.995288 5.609145 3.303805 6.037165 4.837815 3.945215 2.533292 1.997014 2.724331 4.218945 3.574018 5.844726 6.937550 8.055013 9.260003 10.433345 11.668830 4.572582 2.934741 2.848533 2.537780 4.096068 4.937055 4.463268 4.113086 2.901219 0.000000 5.092863 6.458421 6.917593 4.561936 7.908808 3.128300 2.760770 4.149378 5.186729 5.624473 6.033113 4.856507 6.669066 2.159247 1.110453 2.177996 2.760402 4.189937 5.184111 4.426817 5.151519 5.109018 6.903398 5.898828 2.729894 7.099118 6.151437 6.700655 7.476586 0.000000 5.142921 6.049886 6.007975 5.307738 7.277472 3.180711 2.709079 4.129180 4.649096 4.916710 5.690242 5.134664 6.233027 2.168959 1.109227 2.177480 2.771882 4.196898 5.196149 4.591483 4.351318 4.180522 6.641334 6.164078 2.597686 6.893616 5.594101 6.315612 6.681816 1.771973 0.000000 2.383175 4.814945 5.750774 0.985410 5.955144 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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|41 H 1S|2S|42 H 1S|2S 1.13235 0.85933 0.94190 0.90691 1.21880 1.08835 1.12767 0.37401 0.30831 0.31148 1.13225 0.85959 0.93403 0.91712 1.13922 0.98665 1.34540 0.40673 0.21848 0.53327 1.13226 0.85955 0.93715 0.90977 1.16758 1.15063 1.15055 0.37775 0.35951 0.40539 1.13225 0.85952 0.94357 0.88002 1.21106 1.16458 1.10265 0.39213 0.36487 0.34967 1.13228 0.85957 0.94159 0.89149 1.13320 1.29620 1.03431 0.40821 0.49333 0.24653 1.13242 0.85927 0.96991 0.83764 1.31133 1.07734 1.03014 0.43639 0.19626 0.37112 1.15917 0.83111 0.81862 0.74061 0.95479 0.97212 1.18414 0.10723 0.14560 0.51675 1.17434 0.81405 0.72995 0.57347 0.82360 0.89196 0.88269 0.03334 0.14562 0.04566 1.17444 0.81397 0.74169 0.59169 0.82555 0.80168 0.92290 0.08951 0.08946 0.15610 1.17441 0.81401 0.74429 0.53971 0.84893 0.91614 0.79883 0.10006 0.14203 0.07496 1.17443 0.81398 0.74916 0.53305 0.86478 0.93682 0.76027 0.08595 0.07271 0.04077 1.17451 0.81396 0.75801 0.53875 0.90445 0.81115 0.77979 0.13889 0.12648 0.06819 1.17438 0.81415 0.74631 0.62921 0.84501 0.89634 0.85926 0.14850 0.11058 0.16193 1.17453 0.81404 0.79241 0.23317 0.87504 0.89332 0.72762 0.04852 0.04762 0.15072 1.17423 0.81414 0.72197 0.65988 0.88139 0.89056 0.92115 0.11395 0.17080 0.22950 1.17427 0.81424 0.72388 0.61377 0.84725 0.88977 0.92767 0.03729 0.10217 0.22838 1.17429 0.81423 0.72470 0.60767 0.86982 0.87928 0.91304 0.04498 0.13441 0.18049 1.17428 0.81427 0.72479 0.60053 0.86036 0.88300 0.91759 0.05639 0.12886 0.19792 1.17422 0.81434 0.72627 0.67362 0.90059 0.89717 0.92183 0.18562 0.18235 0.23149 0.49817 0.22564 0.51397 0.21688 0.51348 0.23634 0.50975 0.24198 0.51235 0.23914 0.49517 0.19828 0.51192 0.25381 0.51823 0.29835 0.48541 0.14236 0.47082 0.16343 0.50773 0.25457 0.50881 0.25879 0.48274 0.16562 0.51036 0.26716 0.51156 0.27470 0.51478 0.29853 0.51504 0.29938 0.47545 0.16554 0.51426 0.28530 0.51442 0.28661 0.51504 0.27199 0.51523 0.26379 0.51510 0.27248 2.9407 -0.2765 -1.3072 3.2300 -133.0138 -113.3078 -123.5597 19.8932 0.6209 6.8712 -9.7200 9.9860 -0.2659 19.8932 0.6209 6.8712 68.2813 -40.3213 -2.2501 -30.6272 -69.1443 20.6167 8.0611 1.4532 0.8248 -15.3198 -10189.1887 -979.4994 -1124.1506 206.6984 -144.8951 22.4721 102.5619 11.5992 93.3426 -1898.9838 -1767.9517 -323.0471 120.6651 -28.9556 -14.8272 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 0 0 254.13149999999985 AuxInfo=1/0/N:19,18,17,16,15,13,11,14,8,10,9,12,7,5,6,3,2,4,1/CRV:8.3,15.1/rA:42OOOOOO1NCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s3s9;s1s10;s1s4s8;s5s11;s6s7;s14;s15;s16;s17;s18;s8;s9;s10;s11;s12;s7;s13;s13;s2;s3;s15;s15;s4;s16;s16;s17;s17;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.602084 0.000000 3.777555 2.694645 0.000000 2.373440 4.324516 5.642683 0.000000 3.744089 4.729084 2.824909 6.049203 0.000000 5.021761 4.545293 5.796188 4.434939 7.745415 0.000000 2.845407 3.794151 4.481531 2.895906 5.796475 2.321013 0.000000 2.441283 2.496606 3.850069 2.479503 5.318381 2.831009 1.472030 0.000000 2.908188 1.480302 2.468146 3.826325 4.526231 3.560252 2.497375 1.553596 0.000000 2.472915 2.388276 1.473099 4.285307 3.084544 4.737480 3.110101 2.568081 1.543868 0.000000 1.485512 3.014849 2.490794 3.672113 2.475745 5.578713 3.587084 2.942255 2.566917 1.554537 0.000000 1.492580 3.026842 4.245666 1.421837 4.895005 4.190699 2.451446 1.546040 2.543852 2.941875 2.436691 0.000000 2.440114 4.424656 3.047602 4.790414 1.462932 6.810894 4.679539 4.348788 3.933460 2.565884 1.538125 3.773376 0.000000 4.238873 4.620894 5.425548 3.917046 7.041523 1.268100 1.395020 2.504497 3.370058 4.206759 4.921309 3.700865 5.991075 0.000000 5.080632 6.019857 6.389644 4.865434 7.754306 2.461986 2.476157 3.864316 4.660295 5.181869 5.844591 4.843632 6.643394 1.528535 0.000000 6.336377 6.743585 6.915042 6.311644 8.563765 2.995244 3.682283 4.939697 5.400365 5.934158 6.869004 6.129351 7.615965 2.554922 1.548082 0.000000 7.452559 8.228617 8.207973 7.411729 9.625598 4.440858 4.964407 6.325984 6.844913 7.224151 8.064675 7.377575 8.638527 3.928367 2.571021 1.544091 0.000000 8.743051 9.143929 8.995290 8.817247 10.598008 5.417286 6.221178 7.492615 7.805991 8.192582 9.198295 8.669869 9.745244 5.127031 3.954669 2.574391 1.545940 0.000000 9.924273 10.606039 10.351109 9.973431 11.761665 6.834059 7.511536 8.853791 9.234041 9.526742 10.446811 9.933061 10.875796 6.466215 5.145580 3.953973 2.574583 1.543923 0.000000 3.417263 2.714975 4.630514 2.757405 6.304301 2.420313 2.081368 1.105191 2.181882 3.510783 3.933943 2.194706 5.396654 2.578636 4.072471 5.065352 6.497177 7.615037 9.009014 0.000000 3.860153 2.132898 2.788380 4.648022 5.218000 3.141891 2.693684 2.185978 1.107265 2.188490 3.518995 3.498378 4.731319 3.132127 4.364046 4.806868 6.291732 7.091868 8.568309 2.542910 0.000000 2.775069 3.351815 2.064841 4.620266 3.377354 4.621374 2.914309 2.925053 2.177955 1.104545 2.183304 3.450351 2.737576 3.894442 4.588323 5.248880 6.426531 7.371615 8.646422 3.923434 2.446106 0.000000 2.134553 2.723340 2.714046 3.881106 2.674660 6.080207 4.292650 3.313980 2.856323 2.187714 1.110942 2.632435 2.174714 5.600375 6.681731 7.714172 8.983710 10.106263 11.401942 4.113817 3.891410 3.093842 0.000000 2.130963 2.699538 4.289991 2.035730 4.905554 4.876284 3.424332 2.204711 2.799658 3.248112 2.610003 1.104158 3.999080 4.594609 5.849384 7.072118 8.381801 9.628152 10.935244 2.568880 3.837715 4.021615 2.316575 0.000000 2.478777 4.294100 4.448371 3.041179 5.330487 3.237525 1.024749 2.141617 2.942868 3.032974 3.300636 2.632203 4.112804 2.111552 2.634538 3.892339 4.977673 6.290672 7.472963 2.981628 3.246262 2.606365 4.187943 3.690872 0.000000 2.632472 5.103163 4.061518 4.777990 2.065950 7.459537 5.243970 4.891608 4.723654 3.512535 2.170853 3.990333 1.101833 6.605977 7.226749 8.328529 9.293449 10.486673 11.561516 5.899593 5.619677 3.733692 2.531440 4.136665 4.635163 0.000000 2.716409 4.971522 3.381708 5.033918 2.139069 6.645901 4.476362 4.501135 4.171106 2.772011 2.178703 4.129223 1.112738 5.693905 6.111736 7.017305 7.909669 8.994908 10.046055 5.600661 4.798909 2.479594 3.094967 4.607648 3.740696 1.797722 0.000000 4.405884 0.988274 3.489780 4.728200 5.698660 4.346748 4.118281 2.839174 2.041406 3.248994 3.972487 3.587868 5.402997 4.693297 6.162660 6.780767 8.307928 9.150297 10.649010 2.671928 2.313645 4.104237 3.674942 3.240587 4.793868 6.074428 5.908367 0.000000 4.088186 2.117376 0.997253 5.698752 3.341358 5.906062 4.804320 3.900663 2.457847 1.991289 2.827665 4.277395 3.630036 5.719780 6.850754 7.395267 8.772378 9.555067 10.965137 4.505190 2.838238 2.848709 2.673687 4.090909 4.942289 4.522209 4.162268 2.847970 0.000000 5.584709 6.709948 7.325041 4.930949 8.570154 2.843700 3.084492 4.400378 5.434335 6.043087 6.539722 5.213008 7.369292 2.138883 1.108890 2.172097 2.758735 4.213452 5.220994 4.450392 5.231323 5.528237 7.327612 6.215481 3.275721 7.837102 6.870465 6.800506 7.734725 0.000000 4.686211 6.185135 6.178252 4.816624 7.196587 3.351227 2.550601 4.020390 4.752662 4.943026 5.463896 4.768772 6.041291 2.187412 1.107919 2.196708 2.849347 4.278052 5.313441 4.491549 4.594588 4.210185 6.407995 5.838129 2.256724 6.582453 5.386355 6.494657 6.764149 1.780071 0.000000 2.680055 4.796400 5.920409 0.993592 6.417337 3.974712 2.437209 2.557040 4.021302 4.481324 4.061725 1.984146 5.082394 3.302762 4.047944 5.547375 6.551207 7.996585 9.094880 2.853939 4.676887 4.588737 4.492869 2.863555 2.519039 5.144390 5.111029 5.165272 6.097786 4.025302 3.983155 0.000000 6.836223 6.776426 7.276581 6.570545 9.166333 2.653985 4.034936 5.100971 5.567286 6.346728 7.351651 6.404994 8.256984 2.712658 2.166581 1.106064 2.188049 2.829232 4.263522 4.993056 4.882235 5.804310 8.091544 7.259321 4.485594 8.986239 7.764965 6.651947 7.630427 2.532438 3.092887 5.859173 0.000000 6.215320 6.393131 6.239503 6.570033 7.989572 3.295027 3.739906 4.893734 5.035465 5.425752 6.517093 6.151961 7.183248 2.841906 2.184625 1.108871 2.181792 2.798837 4.242374 5.148869 4.331775 4.669177 7.381584 7.050925 3.881888 7.996127 6.559825 6.478459 6.772425 3.090183 2.529627 5.901608 1.775971 0.000000 7.799500 8.715602 8.942129 7.439140 10.294674 4.627809 5.281469 6.643791 7.370254 7.853465 8.574187 7.607560 9.211370 4.184916 2.806711 2.180499 1.110329 2.179441 2.799883 6.707672 6.895762 7.125252 9.459956 8.618293 5.345390 9.780239 8.520457 8.754314 9.458490 2.534034 3.198804 6.526288 2.532557 3.097185 0.000000 7.232696 8.411191 8.112963 7.406568 9.243852 5.016030 5.037460 6.467200 6.966145 7.116006 7.848269 7.369407 8.238806 4.253928 2.798239 2.185927 1.110515 2.179355 2.800089 6.808467 6.513641 6.221807 8.839262 8.419184 4.822155 8.850899 7.414386 8.616679 8.774146 3.062943 2.624161 6.530189 3.104354 2.550596 1.777216 0.000000 3.942903 4.219953 1.975413 6.200030 0.999437 7.333453 5.577889 5.067006 4.034138 2.610053 2.529133 4.922858 2.003363 6.725590 7.495009 8.169233 9.293623 10.169125 11.390636 6.008301 4.587020 2.936712 2.739121 4.935266 5.223253 2.875186 2.504069 5.144511 2.551937 8.383458 7.025778 6.536411 8.712578 7.515020 10.020848 8.985274 0.000000 9.123507 9.173306 9.275531 9.021896 11.094181 5.243481 6.445958 7.609869 7.926873 8.499419 9.571800 8.880339 10.260505 5.215857 4.242873 2.796262 2.177811 1.108849 2.182070 7.578118 7.143658 7.778237 10.405662 9.779880 6.683668 11.025405 9.594810 9.059909 9.738541 4.423386 4.807601 8.233823 2.597001 3.110001 2.532241 3.092783 10.611775 0.000000 8.645559 8.885889 8.481062 8.995973 10.128931 5.589479 6.248804 7.457327 7.554054 7.824984 8.929213 8.678386 9.399292 5.272219 4.238169 2.801429 2.178629 1.109078 2.182053 7.668241 6.776958 6.962191 9.846487 9.606034 6.274584 10.212091 8.629872 8.928036 9.077164 4.746561 4.447410 8.237775 3.157234 2.568034 3.093435 2.532712 9.642164 1.774623 0.000000 10.227929 11.021410 10.973742 10.036079 12.350183 6.990828 7.763982 9.121315 9.664125 10.047019 10.882763 10.145323 11.373592 6.663033 5.307958 4.278057 2.843036 2.198431 1.106415 9.198535 9.052436 9.211991 11.818397 11.157004 7.763261 11.995411 10.570738 11.032434 11.552507 5.148698 5.550775 9.119892 4.480137 4.807886 2.615087 3.165374 12.024445 2.547152 3.108539 0.000000 10.834747 11.298266 10.983882 10.943750 12.500153 7.587365 8.394812 9.687238 9.960028 10.262242 11.270461 10.836392 11.693921 7.320814 6.085290 4.771421 3.537561 2.202987 1.105305 9.815930 9.216260 9.381440 12.213570 11.811453 8.393563 12.428901 10.863068 11.299971 11.587165 6.216597 6.295468 10.088756 4.954852 4.925344 3.816473 3.815494 12.073197 2.530104 2.528069 1.786656 0.000000 9.798245 10.780515 10.305439 10.009366 11.483158 7.254097 7.597513 8.991445 9.357267 9.477848 10.316048 9.965137 10.595514 6.705327 5.301361 4.279765 2.841060 2.198655 1.106452 9.271436 8.763096 8.527854 11.323717 11.001403 7.408763 11.244587 9.694880 10.922680 10.996095 5.427292 5.236455 9.120020 4.827761 4.473301 3.161517 2.613004 11.170777 3.108703 2.549514 1.786035 1.786895 0.000000 0.5463086 0.1418552 0.1326003 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= 225 225 225 225 225 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 10791 LenP2D= 33731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.81D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 225 225 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -975.490741358374 -975.478269794252 0.012471564122 -975.820940715310 -0.342670921058 -975.819908702996 0.001032012314 -975.929056217204 -0.109147514208 -975.944588178207 -0.015531961003 -975.945027422532 -0.000439244325 -975.945089125595 -0.000061703064 -975.945091152107 -0.000002026512 -975.945066864376 0.000024287731 -975.945067189582 -0.000000325206 -975.945067212661 -0.000000023078 -975.945067326637 -0.000000113977 -975.945067343266 -0.000000016629 -975.945067343631 -0.000000000365 -975.945067343674 -0.000000000044 -975.945067343670 0.000000000005 -975.945067344 17 9.721163622806e+02 -5.409386245968e+03 1.898903570892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15695520e+00 -1.08793062e-01 -5.14284007e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003247658 0.009311341 0.006898851 -0.021210667 -0.014687440 -0.000111398 -0.017559974 -0.004003626 -0.027857129 0.008765119 -0.007972698 0.028768662 -0.022394454 0.002297842 -0.021096731 0.018422567 -0.067932580 -0.002266636 -0.002350957 -0.009824779 0.006238647 0.001820253 -0.008446583 -0.000924465 0.012148190 0.006434311 0.001805924 0.007743662 0.003169518 0.004550543 0.003802927 0.010469416 -0.000469679 0.003284458 -0.001366522 -0.002304090 -0.006605781 -0.003387514 0.004873989 -0.032619058 0.063170169 0.003581696 0.007497781 0.002305508 -0.000315910 -0.000876180 -0.000444987 0.001100067 0.000821344 -0.004875623 -0.000566273 0.000888430 -0.000159153 -0.000050727 0.006606443 -0.001135959 -0.001085433 -0.001560185 0.013860859 -0.005241545 0.001028982 0.005492332 0.002376241 -0.001469396 -0.002858899 0.008775456 0.000491123 0.002505342 -0.004637194 0.003763190 0.000340633 -0.005461455 0.002269083 0.007403839 -0.000800194 0.007200297 -0.003454242 0.000569272 0.008974818 0.000404488 0.003602581 0.000867345 -0.005302443 0.000287731 0.003786753 0.000374881 0.002631729 -0.000652163 -0.001207344 -0.000267515 -0.001445263 -0.000984684 0.000007060 0.002953505 0.001182683 -0.003636662 -0.000431342 0.002548071 -0.000764884 -0.000036154 0.001877171 0.000333440 0.000460829 0.000183545 0.002255264 -0.000201689 0.000628216 -0.002341767 0.000859817 -0.001540249 0.001562224 -0.000875515 0.000157112 0.001003080 -0.001169205 0.000170848 -0.000779675 -0.000367043 0.003184940 0.006041505 0.006226135 -0.001965809 -0.001135935 -0.002105684 0.004078069 -0.005148667 0.067932580 0.011126530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -975.964327445059 -975.964355386966 -0.000027941907 -975.964354864676 0.000000522290 -975.964355548387 -0.000000683711 -975.964355561511 -0.000000013124 -975.964355570595 -0.000000009084 -975.964355570796 -0.000000000202 -975.964355570842 -0.000000000045 -975.964355570832 0.000000000010 -975.964355571 9 9.713956185004e+02 -5.395211460054e+03 1.891986581873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804951 -18.788246 -18.787927 -18.785522 -18.750628 -18.742397 -14.051524 -10.019476 -10.017636 -9.988435 -9.978383 -9.969357 -9.964240 -9.942398 -9.922322 -9.903631 -9.897916 -9.895507 -9.885024 -0.992375 -0.977033 -0.964311 -0.949916 -0.932872 -0.911312 -0.867107 -0.746287 -0.732463 -0.714565 -0.694170 -0.647445 -0.630477 -0.605381 -0.584691 -0.567769 -0.550019 -0.547713 -0.522604 -0.507109 -0.489249 -0.478417 -0.470931 -0.454710 -0.448660 -0.435450 -0.432272 -0.423449 -0.405585 -0.399577 -0.392773 -0.392409 -0.379436 -0.374421 -0.364602 -0.360738 -0.353588 -0.349340 -0.337105 -0.328478 -0.320139 -0.316091 -0.312239 -0.303164 -0.300555 -0.294114 -0.286862 -0.283486 -0.281725 -0.273891 -0.262090 -0.250986 -0.239144 -0.224422 -0.219503 -0.206209 -0.044346 -0.010086 0.012119 0.033691 0.048669 0.065020 0.072877 0.078584 0.083440 0.086832 0.095829 0.098150 0.104903 0.115574 0.118332 0.121846 0.124085 0.127731 0.132628 0.138198 0.139168 0.144393 0.150510 0.156409 0.160450 0.162996 0.171094 0.173025 0.175506 0.182632 0.185210 0.188396 0.192708 0.204337 0.207535 0.212856 0.219796 0.227534 0.233646 0.237475 0.246111 0.247487 0.257781 0.269994 0.279793 0.293973 0.296716 0.303322 0.308502 0.317027 0.319592 0.325049 0.329890 0.337713 0.343213 0.350063 0.368969 0.376339 0.381107 0.387309 0.396298 0.399836 0.413875 0.416035 0.432051 0.433398 0.444449 0.455216 0.465484 0.472922 0.483741 0.489237 0.496906 0.505103 0.518315 0.526300 0.551592 0.574373 0.594869 0.620435 0.638635 0.649456 0.660255 0.668605 0.686228 0.703893 0.724698 0.759794 0.760988 0.776425 0.799439 0.812665 0.817812 0.821836 0.847581 0.860493 0.865926 0.879302 0.892832 0.898838 0.910895 0.914963 0.933216 0.945441 0.961728 0.977723 0.979648 0.986722 1.003346 1.007082 1.007762 1.016420 1.022011 1.046689 1.052870 1.066828 1.078712 1.082350 1.087397 1.111662 1.120588 1.128832 1.139765 1.152088 1.167660 1.182470 1.189919 1.204192 1.224962 1.237848 1.268440 1.335954 1.347915 1.425824 1.464473 1.490076 1.636062 1.660005 1.681379 1.710466 1.787912 1.851311 22.384570 22.416609 22.522378 22.524052 22.538954 22.583454 22.601246 22.616313 22.628696 22.637727 22.658654 22.667707 31.480879 41.465737 41.484061 41.504107 41.529596 41.552076 41.561669 29.118542 29.116883 29.118127 29.117153 29.117477 29.118810 22.045285 15.957651 15.960005 15.958472 15.958099 15.956606 15.957972 15.958788 15.956067 15.958144 15.958367 15.958869 15.957719 2.309807 2.459010 2.462705 2.603083 2.628325 2.566550 2.147696 1.563137 1.588975 1.726916 1.462825 1.644302 1.567426 1.747190 1.634801 1.543051 1.487335 1.450325 1.196159 1.580203 1.548853 1.641880 1.557900 1.510090 1.320384 1.161118 1.456370 1.545029 1.108104 1.340238 1.711338 1.471755 1.266794 1.380177 1.564112 1.658738 1.519005 1.549885 1.322918 1.934907 1.401197 2.189533 1.954238 2.019066 1.136936 1.266607 1.448003 1.030602 2.212148 2.284957 2.297825 2.293167 2.147909 2.180298 2.346653 2.300216 2.144266 1.860269 1.841422 1.547748 1.368124 1.928406 1.908878 1.216631 1.329275 1.360907 1.382759 1.763402 1.491810 1.662954 1.618634 1.517691 1.382904 1.893505 1.284464 1.639940 1.514868 1.480094 1.487712 1.253465 1.507429 1.275988 1.540756 1.408079 1.074245 1.400667 1.885228 1.661252 1.699943 1.534200 2.102992 1.730212 1.741659 1.549859 1.595870 1.600975 1.692167 2.053268 1.676114 1.212222 1.368859 1.590454 1.377251 1.528756 1.715169 1.703287 1.866459 1.518038 1.942620 1.928090 2.026475 1.526381 2.347596 2.116166 2.037204 1.901266 2.123032 1.941063 2.228306 1.692772 2.282761 2.232747 2.164413 1.860483 2.047308 2.062089 2.615016 2.030458 2.708661 2.087395 2.121353 2.316573 1.928567 2.179685 2.050316 2.402877 2.462653 2.390758 2.293329 2.392215 2.281079 2.324615 2.337577 2.612892 2.669811 2.711300 2.833346 2.853914 2.697634 2.941079 2.952672 2.897876 3.049775 2.894350 3.009199 2.707395 3.052473 3.018229 2.969467 2.885225 2.851570 2.912085 2.730655 3.016738 2.823256 2.749105 2.750059 2.886537 2.933916 2.763828 2.827933 2.770175 2.585031 2.877424 2.654524 2.702606 2.738551 2.697010 2.699080 2.804351 2.763184 2.644109 2.781546 2.705840 2.756898 2.958948 2.968377 2.980368 3.003363 3.426938 2.828161 3.808005 5.007304 4.847239 4.813212 5.112441 4.974452 5.173565 57.415359 57.409004 57.412458 57.411861 57.403044 57.409365 57.389208 57.377378 57.395250 57.388491 57.381346 57.370673 80.073821 105.848216 105.848940 105.851134 105.844316 105.844427 105.844132 9.713956185004D+02 PT6671.300S Sun Jan 7 04:58:53 2018 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 41 42 O O O O O O N C C C C C C C C C C C C H H H H 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0.94740 0.92404 1.26798 1.08142 1.04403 0.42456 0.32370 0.26155 1.13232 0.85953 0.93788 0.92860 1.11448 0.99052 1.33972 0.39950 0.23321 0.54423 1.13233 0.85948 0.94129 0.92764 1.21743 1.13016 1.09352 0.42677 0.35313 0.38652 1.13234 0.85941 0.95053 0.89327 1.09533 1.29147 1.06200 0.29250 0.48120 0.33110 1.13234 0.85951 0.94526 0.90599 1.17238 1.22377 1.04357 0.44117 0.43096 0.29045 1.13252 0.85919 0.97288 0.85764 1.30831 1.04046 1.03012 0.45687 0.21563 0.38851 1.15919 0.83110 0.82222 0.73260 0.95378 0.98265 1.16889 0.10409 0.15974 0.50934 1.17433 0.81404 0.73272 0.56869 0.80969 0.90527 0.89443 0.02269 0.12710 0.09692 1.17446 0.81396 0.73952 0.60895 0.81776 0.81096 0.91016 0.09723 0.10446 0.13126 1.17444 0.81399 0.74235 0.54903 0.88278 0.90674 0.76098 0.14204 0.09455 0.05059 1.17446 0.81399 0.74608 0.54224 0.88555 0.92510 0.73640 0.11259 0.07176 0.04007 1.17454 0.81395 0.75372 0.56313 0.95235 0.78597 0.74481 0.14162 0.12939 0.04842 1.17440 0.81417 0.74264 0.63548 0.89114 0.89319 0.80512 0.17081 0.10890 0.12312 1.17459 0.81403 0.79217 0.26388 0.87460 0.87603 0.71342 0.06101 0.03293 0.16020 1.17426 0.81415 0.72341 0.66519 0.88129 0.88482 0.91326 0.13282 0.15688 0.19960 1.17430 0.81425 0.72483 0.61798 0.85605 0.91559 0.88437 0.06570 0.16349 0.14585 1.17431 0.81425 0.72507 0.61202 0.86639 0.89029 0.89450 0.06004 0.15285 0.14657 1.17431 0.81429 0.72446 0.60871 0.86262 0.89607 0.89151 0.06967 0.15375 0.16108 1.17426 0.81437 0.72490 0.68500 0.88529 0.89737 0.91717 0.17005 0.19440 0.22965 0.50663 0.20478 0.51411 0.21251 0.51600 0.23827 0.51128 0.24536 0.51425 0.24172 0.48699 0.19022 0.51410 0.25082 0.51378 0.31061 0.48224 0.14700 0.46969 0.15800 0.50654 0.25583 0.51345 0.27539 0.48126 0.16438 0.51034 0.25213 0.51325 0.29004 0.51291 0.29912 0.51366 0.30094 0.47072 0.16855 0.51373 0.28596 0.51392 0.29024 0.51075 0.27846 0.51114 0.27002 0.51085 0.27982 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 41 42 O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.266394 -0.479985 -0.468262 -0.389144 -0.445421 -0.262127 -0.423585 -0.145877 -0.208719 -0.117508 -0.048234 -0.107895 -0.358969 0.237148 -0.545670 -0.362404 -0.336292 -0.356456 -0.692458 0.288586 0.273381 0.245727 0.243357 0.244031 0.322794 0.235086 0.175615 0.370756 0.372311 0.237633 0.211164 0.354351 0.237533 0.196711 0.187968 0.185400 0.360727 0.200317 0.195840 0.210786 0.218848 0.209330 0.00000 1.44021613e+00 -4.94101029e-01 -9.76438778e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6607 -1.2559 -0.2482 3.8781 -130.9789 -116.1017 -127.6339 21.5631 -2.5437 7.8237 -6.0741 8.8031 -2.7290 21.5631 -2.5437 7.8237 57.7663 -42.7140 -2.2984 -31.6789 -61.8938 29.0169 30.0062 -13.1648 -1.9008 -18.2269 -9094.1961 -1014.8447 -1476.9118 110.4548 -224.9226 10.9208 192.0254 35.2441 175.9962 -1747.5417 -1788.7886 -437.9895 184.0635 -66.4687 34.6493 0 -975.9643556 3.212E-9 1.305E-5 -4.5159159,6.5448966,-2.0289807,16.0316402,-1.8911661,5.8167101 C01 [X(C12H23N1O6)] 1.4402161 -0.494101 -0.0976439 @ 0.000022950 -0.000027305 0.000023600 -0.000008872 -0.000007465 -0.000004245 -0.000000342 0.000008764 0.000033346 0.000006749 0.000009785 0.000000381 0.000018878 -0.000052868 0.000005295 -0.000006063 0.000035147 -0.000003231 0.000037396 0.000030387 0.000001786 -0.000010015 -0.000005995 0.000032115 0.000021233 0.000017969 -0.000001306 -0.000017174 0.000002191 -0.000015254 -0.000010653 -0.000000904 -0.000028832 0.000004933 0.000031762 -0.000021749 0.000011892 -0.000014353 -0.000002012 0.000010690 -0.000022204 0.000005942 -0.000024050 -0.000026802 0.000015402 -0.000003098 -0.000004841 -0.000013251 -0.000006254 0.000006300 -0.000007077 0.000001965 -0.000007060 0.000001125 -0.000016703 0.000001582 -0.000005169 -0.000003986 -0.000001213 0.000000630 -0.000001984 -0.000003872 0.000005815 0.000006610 -0.000005848 0.000008436 -0.000002454 0.000007155 -0.000001029 0.000004219 0.000004732 0.000019475 -0.000013468 0.000001570 -0.000003104 0.000000671 0.000006752 -0.000000342 -0.000007623 -0.000003562 -0.000002461 -0.000001424 0.000003161 0.000011457 -0.000016090 -0.000007722 -0.000001111 0.000003516 0.000011714 -0.000006003 0.000005628 0.000008286 -0.000008003 -0.000015487 -0.000003779 0.000000698 0.000010968 0.000006249 -0.000006362 -0.000000573 -0.000007275 0.000001462 0.000002860 0.000002016 -0.000000331 0.000002057 -0.000002576 -0.000001305 -0.000013261 0.000017010 0.000001394 -0.000004100 0.000001070 -0.000006780 -0.000000402 -0.000002824 -0.000006535 0.000004674 0.000003041 -0.000007673 0.000001793 -0.000003731 -0.000005532 0.000004394 -0.000004447 -0.000009665 254.13149999999985 AuxInfo=1/0/N:19,18,17,16,15,13,11,14,8,10,9,12,7,5,6,3,2,4,1/CRV:8.3,15.1/rA:42OOOOOO1NCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s3s9;s1s10;s1s4s8;s5s11;s6s7;s14;s15;s16;s17;s18;s8;s9;s10;s11;s12;s7;s13;s13;s2;s3;s15;s15;s4;s16;s16;s17;s17;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000228036 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H23NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13149999999985 0 1 AuxInfo=1/0/N:19,18,17,16,15,13,11,14,8,10,9,12,7,5,6,3,2,4,1/CRV:8.3,15.1/rA:42OOOOOO1NCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s3s9;s1s10;s1s4s8;s5s11;s6s7;s14;s15;s16;s17;s18;s8;s9;s10;s11;s12;s7;s13;s13;s2;s3;s15;s15;s4;s16;s16;s17;s17;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19100.inp" -scrdir="/scratch/" chk=000228036-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 000228036 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000475 0.000100 0.091548 0.026599 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.378627e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1555.8649293283 236 548 236 75 75 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 42 42 42 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 0 0 254.13149999999985 AuxInfo=1/0/N:19,18,17,16,15,13,11,14,8,10,9,12,7,5,6,3,2,4,1/CRV:8.3,15.1/rA:42OOOOOO1NCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s3s9;s1s10;s1s4s8;s5s11;s6s7;s14;s15;s16;s17;s18;s8;s9;s10;s11;s12;s7;s13;s13;s2;s3;s15;s15;s4;s16;s16;s17;s17;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.602084 0.000000 3.777554 2.694646 0.000000 2.373441 4.324516 5.642683 0.000000 3.744089 4.729084 2.824909 6.049203 0.000000 5.021760 4.545293 5.796188 4.434938 7.745415 0.000000 2.845407 3.794151 4.481530 2.895906 5.796475 2.321013 0.000000 2.441283 2.496606 3.850069 2.479503 5.318381 2.831009 1.472030 0.000000 2.908187 1.480302 2.468146 3.826324 4.526231 3.560252 2.497375 1.553596 0.000000 2.472914 2.388276 1.473098 4.285306 3.084543 4.737480 3.110101 2.568081 1.543868 0.000000 1.485512 3.014849 2.490793 3.672113 2.475745 5.578712 3.587084 2.942255 2.566916 1.554537 0.000000 1.492581 3.026841 4.245665 1.421837 4.895005 4.190699 2.451446 1.546040 2.543852 2.941875 2.436691 0.000000 2.440114 4.424657 3.047601 4.790415 1.462932 6.810894 4.679539 4.348788 3.933460 2.565884 1.538125 3.773376 0.000000 4.238873 4.620894 5.425547 3.917046 7.041523 1.268100 1.395020 2.504498 3.370059 4.206759 4.921309 3.700866 5.991075 0.000000 5.080632 6.019857 6.389644 4.865434 7.754306 2.461985 2.476157 3.864316 4.660295 5.181869 5.844591 4.843632 6.643394 1.528534 0.000000 6.336376 6.743586 6.915042 6.311643 8.563765 2.995244 3.682283 4.939697 5.400366 5.934158 6.869004 6.129351 7.615965 2.554922 1.548082 0.000000 7.452559 8.228618 8.207973 7.411729 9.625598 4.440859 4.964407 6.325985 6.844914 7.224151 8.064675 7.377576 8.638527 3.928367 2.571022 1.544091 0.000000 8.743051 9.143929 8.995289 8.817247 10.598007 5.417286 6.221178 7.492615 7.805991 8.192582 9.198295 8.669869 9.745244 5.127031 3.954670 2.574391 1.545939 0.000000 9.924273 10.606039 10.351109 9.973431 11.761664 6.834059 7.511536 8.853792 9.234042 9.526742 10.446810 9.933061 10.875796 6.466215 5.145581 3.953973 2.574582 1.543923 0.000000 3.417263 2.714974 4.630514 2.757404 6.304301 2.420313 2.081368 1.105191 2.181882 3.510783 3.933942 2.194706 5.396654 2.578636 4.072471 5.065353 6.497177 7.615037 9.009014 0.000000 3.860152 2.132898 2.788380 4.648021 5.217999 3.141892 2.693684 2.185978 1.107265 2.188490 3.518995 3.498378 4.731319 3.132127 4.364046 4.806868 6.291732 7.091868 8.568309 2.542910 0.000000 2.775069 3.351816 2.064841 4.620266 3.377354 4.621374 2.914309 2.925053 2.177955 1.104546 2.183304 3.450351 2.737576 3.894442 4.588323 5.248880 6.426531 7.371615 8.646422 3.923434 2.446106 0.000000 2.134553 2.723340 2.714046 3.881106 2.674661 6.080207 4.292651 3.313980 2.856323 2.187714 1.110942 2.632434 2.174715 5.600376 6.681731 7.714172 8.983710 10.106263 11.401942 4.113817 3.891410 3.093843 0.000000 2.130964 2.699538 4.289990 2.035730 4.905554 4.876284 3.424333 2.204711 2.799658 3.248112 2.610003 1.104158 3.999080 4.594609 5.849384 7.072119 8.381802 9.628152 10.935244 2.568880 3.837715 4.021615 2.316574 0.000000 2.478776 4.294100 4.448370 3.041179 5.330486 3.237525 1.024749 2.141617 2.942868 3.032974 3.300636 2.632203 4.112804 2.111552 2.634538 3.892339 4.977674 6.290672 7.472963 2.981628 3.246262 2.606364 4.187943 3.690872 0.000000 2.632472 5.103163 4.061518 4.777990 2.065951 7.459537 5.243970 4.891608 4.723654 3.512535 2.170853 3.990333 1.101833 6.605977 7.226749 8.328529 9.293449 10.486673 11.561516 5.899593 5.619677 3.733692 2.531440 4.136664 4.635162 0.000000 2.716409 4.971523 3.381708 5.033918 2.139069 6.645901 4.476362 4.501135 4.171106 2.772011 2.178703 4.129223 1.112739 5.693906 6.111736 7.017305 7.909669 8.994908 10.046055 5.600661 4.798909 2.479594 3.094967 4.607648 3.740695 1.797723 0.000000 4.405884 0.988274 3.489780 4.728199 5.698660 4.346747 4.118280 2.839174 2.041406 3.248994 3.972487 3.587868 5.402997 4.693297 6.162660 6.780767 8.307928 9.150297 10.649010 2.671927 2.313645 4.104238 3.674942 3.240587 4.793868 6.074428 5.908367 0.000000 4.088186 2.117376 0.997254 5.698751 3.341358 5.906061 4.804320 3.900663 2.457846 1.991289 2.827664 4.277395 3.630036 5.719780 6.850753 7.395267 8.772378 9.555066 10.965137 4.505190 2.838237 2.848710 2.673688 4.090909 4.942289 4.522209 4.162269 2.847970 0.000000 5.584709 6.709948 7.325041 4.930949 8.570154 2.843700 3.084493 4.400378 5.434336 6.043088 6.539722 5.213008 7.369293 2.138883 1.108890 2.172097 2.758735 4.213452 5.220993 4.450393 5.231324 5.528237 7.327612 6.215482 3.275722 7.837102 6.870465 6.800506 7.734725 0.000000 4.686210 6.185135 6.178252 4.816623 7.196587 3.351227 2.550601 4.020390 4.752662 4.943026 5.463896 4.768772 6.041291 2.187411 1.107919 2.196708 2.849348 4.278052 5.313441 4.491550 4.594588 4.210185 6.407995 5.838129 2.256724 6.582452 5.386355 6.494657 6.764149 1.780071 0.000000 2.680055 4.796400 5.920408 0.993592 6.417337 3.974712 2.437209 2.557041 4.021302 4.481324 4.061725 1.984146 5.082394 3.302762 4.047944 5.547374 6.551207 7.996584 9.094880 2.853939 4.676887 4.588737 4.492869 2.863555 2.519039 5.144390 5.111028 5.165272 6.097786 4.025302 3.983154 0.000000 6.836224 6.776426 7.276581 6.570545 9.166333 2.653986 4.034937 5.100972 5.567287 6.346729 7.351651 6.404995 8.256984 2.712658 2.166581 1.106065 2.188049 2.829231 4.263522 4.993057 4.882236 5.804310 8.091545 7.259322 4.485595 8.986239 7.764965 6.651947 7.630427 2.532438 3.092888 5.859173 0.000000 6.215320 6.393131 6.239503 6.570033 7.989571 3.295027 3.739906 4.893734 5.035466 5.425753 6.517093 6.151962 7.183248 2.841906 2.184626 1.108871 2.181793 2.798837 4.242374 5.148870 4.331775 4.669177 7.381584 7.050925 3.881888 7.996127 6.559825 6.478459 6.772425 3.090184 2.529628 5.901608 1.775972 0.000000 7.799500 8.715602 8.942129 7.439140 10.294674 4.627809 5.281468 6.643791 7.370254 7.853466 8.574187 7.607560 9.211370 4.184916 2.806711 2.180499 1.110330 2.179442 2.799883 6.707672 6.895763 7.125252 9.459956 8.618293 5.345391 9.780239 8.520457 8.754314 9.458489 2.534033 3.198804 6.526287 2.532557 3.097185 0.000000 7.232696 8.411191 8.112962 7.406568 9.243852 5.016029 5.037460 6.467200 6.966145 7.116006 7.848269 7.369407 8.238806 4.253928 2.798239 2.185927 1.110514 2.179355 2.800089 6.808467 6.513641 6.221807 8.839263 8.419184 4.822155 8.850899 7.414386 8.616678 8.774146 3.062943 2.624161 6.530189 3.104353 2.550597 1.777216 0.000000 3.942903 4.219954 1.975412 6.200030 0.999436 7.333453 5.577889 5.067006 4.034138 2.610053 2.529133 4.922858 2.003363 6.725590 7.495009 8.169233 9.293623 10.169125 11.390636 6.008300 4.587020 2.936712 2.739121 4.935266 5.223253 2.875186 2.504070 5.144512 2.551937 8.383458 7.025778 6.536410 8.712579 7.515020 10.020848 8.985273 0.000000 9.123507 9.173307 9.275531 9.021896 11.094181 5.243481 6.445957 7.609869 7.926873 8.499420 9.571800 8.880339 10.260505 5.215857 4.242873 2.796262 2.177811 1.108849 2.182070 7.578119 7.143658 7.778237 10.405663 9.779881 6.683669 11.025405 9.594810 9.059908 9.738540 4.423386 4.807602 8.233823 2.597001 3.110002 2.532242 3.092783 10.611775 0.000000 8.645559 8.885890 8.481062 8.995972 10.128931 5.589479 6.248804 7.457328 7.554054 7.824985 8.929213 8.678386 9.399292 5.272219 4.238169 2.801429 2.178629 1.109077 2.182053 7.668242 6.776959 6.962191 9.846487 9.606034 6.274584 10.212091 8.629872 8.928036 9.077164 4.746561 4.447411 8.237775 3.157234 2.568034 3.093436 2.532711 9.642164 1.774623 0.000000 10.227928 11.021410 10.973741 10.036078 12.350182 6.990828 7.763982 9.121314 9.664125 10.047019 10.882762 10.145322 11.373592 6.663033 5.307958 4.278056 2.843035 2.198431 1.106415 9.198535 9.052436 9.211990 11.818397 11.157004 7.763261 11.995410 10.570738 11.032433 11.552506 5.148697 5.550774 9.119891 4.480136 4.807886 2.615086 3.165374 12.024444 2.547152 3.108539 0.000000 10.834747 11.298267 10.983882 10.943750 12.500152 7.587366 8.394812 9.687239 9.960029 10.262242 11.270461 10.836393 11.693921 7.320814 6.085291 4.771421 3.537561 2.202988 1.105305 9.815931 9.216261 9.381440 12.213571 11.811454 8.393564 12.428901 10.863068 11.299971 11.587165 6.216597 6.295469 10.088756 4.954852 4.925345 3.816474 3.815494 12.073197 2.530104 2.528069 1.786657 0.000000 9.798245 10.780515 10.305438 10.009365 11.483158 7.254097 7.597512 8.991445 9.357267 9.477848 10.316048 9.965137 10.595514 6.705327 5.301361 4.279765 2.841059 2.198655 1.106452 9.271436 8.763096 8.527854 11.323717 11.001403 7.408763 11.244587 9.694880 10.922679 10.996094 5.427292 5.236456 9.120019 4.827760 4.473301 3.161517 2.613004 11.170777 3.108703 2.549513 1.786035 1.786895 0.000000 C12H23NO6 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 0 0 254.13149999999985 AuxInfo=1/0/N:19,18,17,16,15,13,11,14,8,10,9,12,7,5,6,3,2,4,1/CRV:8.3,15.1/rA:42OOOOOO1NCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s3s9;s1s10;s1s4s8;s5s11;s6s7;s14;s15;s16;s17;s18;s8;s9;s10;s11;s12;s7;s13;s13;s2;s3;s15;s15;s4;s16;s16;s17;s17;s5;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5463086 0.1418552 0.1326003 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= 12880 NPrTT= 64729 LenC2= 10791 LenP2D= 33731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.81D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 224 225 225 225 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -975.524717730186 -975.448451320830 0.076266409356 -975.812532133280 -0.364080812450 -975.815216879819 -0.002684746539 -975.931613306736 -0.116396426918 -975.963594832741 -0.031981526005 -975.964176076867 -0.000581244126 -975.964311831773 -0.000135754905 -975.964316456065 -0.000004624292 -975.964293050141 0.000023405924 -975.964293125500 -0.000000075359 -975.964293411186 -0.000000285686 -975.964293466118 -0.000000054932 -975.964293482366 -0.000000016248 -975.964293483833 -0.000000001467 -975.964293483899 -0.000000000066 -975.964293483926 -0.000000000026 -975.964293484 17 9.713958656088e+02 -5.395211955010e+03 1.891986866589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 402653184 MDV= 11401674 LenX= 11401674 LenY= 11345537 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730801. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 1.61D+02 4.08D+00. AX will form 68 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 3.32D+01 8.93D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 7.26D-02 2.11D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 5.61D-05 4.55D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 79 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 3.99D-09 5.25D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 3.41D-13 6.60D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 589 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.006 5.609 143.294 1.232 -3.226 139.734 256.605 17.815 236.972 -1.527 -13.823 246.767 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2987.200S Sun Jan 7 05:13:14 2018 -18.80494 -18.78825 -18.78791 -18.78554 -18.75063 -18.74239 -14.05153 -10.01947 -10.01765 -9.98842 -9.97837 -9.96937 -9.96423 -9.94239 -9.92232 -9.90362 -9.89791 -9.89550 -9.88502 -0.99238 -0.97703 -0.96431 -0.94991 -0.93288 -0.91131 -0.86711 -0.74628 -0.73245 -0.71456 -0.69417 -0.64744 -0.63048 -0.60538 -0.58469 -0.56777 -0.55001 -0.54771 -0.52260 -0.50711 -0.48925 -0.47842 -0.47093 -0.45471 -0.44866 -0.43545 -0.43227 -0.42345 -0.40558 -0.39957 -0.39277 -0.39240 -0.37943 -0.37442 -0.36460 -0.36074 -0.35359 -0.34934 -0.33711 -0.32847 -0.32014 -0.31610 -0.31223 -0.30317 -0.30055 -0.29411 -0.28686 -0.28349 -0.28172 -0.27389 -0.26209 -0.25099 -0.23914 -0.22442 -0.21950 -0.20620 -0.04435 -0.01008 0.01213 0.03370 0.04866 0.06501 0.07287 0.07858 0.08344 0.08683 0.09584 0.09815 0.10491 0.11558 0.11834 0.12185 0.12409 0.12774 0.13263 0.13821 0.13918 0.14440 0.15053 0.15642 0.16045 0.16300 0.17110 0.17303 0.17551 0.18264 0.18521 0.18839 0.19271 0.20434 0.20754 0.21286 0.21980 0.22753 0.23365 0.23748 0.24611 0.24750 0.25779 0.26999 0.27978 0.29400 0.29672 0.30333 0.30853 0.31704 0.31961 0.32506 0.32990 0.33772 0.34322 0.35004 0.36898 0.37635 0.38111 0.38732 0.39629 0.39985 0.41390 0.41609 0.43209 0.43340 0.44446 0.45524 0.46549 0.47293 0.48374 0.48925 0.49691 0.50510 0.51833 0.52632 0.55159 0.57438 0.59488 0.62044 0.63864 0.64946 0.66026 0.66861 0.68625 0.70391 0.72466 0.75977 0.76097 0.77642 0.79944 0.81267 0.81781 0.82183 0.84758 0.86050 0.86594 0.87929 0.89283 0.89884 0.91089 0.91496 0.93323 0.94544 0.96173 0.97772 0.97964 0.98674 1.00334 1.00708 1.00777 1.01642 1.02200 1.04669 1.05287 1.06684 1.07871 1.08236 1.08740 1.11167 1.12060 1.12883 1.13977 1.15208 1.16767 1.18247 1.18992 1.20418 1.22496 1.23785 1.26843 1.33596 1.34791 1.42583 1.46446 1.49008 1.63608 1.66001 1.68139 1.71050 1.78791 1.85129 22.38457 22.41661 22.52238 22.52405 22.53896 22.58346 22.60126 22.61631 22.62870 22.63773 22.65866 22.66771 31.48088 41.46574 41.48407 41.50412 41.52959 41.55207 41.56166 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 41 42 O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.266454 -0.480077 -0.468296 -0.389130 -0.445433 -0.262080 -0.423475 -0.145862 -0.208545 -0.117722 -0.047636 -0.108099 -0.359099 0.237048 -0.545472 -0.362479 -0.336257 -0.356464 -0.692451 0.288533 0.273411 0.245782 0.243217 0.244068 0.322729 0.235082 0.175632 0.370755 0.372285 0.237571 0.211140 0.354354 0.237513 0.196725 0.187957 0.185379 0.360727 0.200318 0.195844 0.210779 0.218855 0.209328 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O N C C C C C C C C C C C C -0.266454 -0.109322 -0.096011 -0.034777 -0.084705 -0.262080 -0.100746 0.142671 0.064865 0.128060 0.195581 0.135969 0.051614 0.237048 -0.096762 0.071760 0.037078 0.039698 -0.053488 0.00000 -1.42198620e+00 -1.77639677e-01 5.23312488e-01 1.90005938e+02 5.60930340e+00 1.43294192e+02 1.23249932e+00 -3.22634820e+00 1.39734483e+02 -6.6029 -4.1236 -0.0009 -0.0009 -0.0006 1.9569 13.9343 34.8002 36.5320 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8108 34.2057 36.5007 47.4658 57.9857 90.6736 100.5481 111.0807 114.0665 127.1330 144.9948 172.0420 187.4888 211.0866 232.0072 236.9005 252.1498 259.7774 270.7424 310.0290 326.3862 346.7044 367.3738 381.9404 399.5519 403.3104 427.6048 443.1573 482.8494 492.7017 560.2831 606.5908 623.3560 644.4779 649.5992 684.5568 704.8550 728.1233 747.7330 757.3117 806.0404 830.5971 844.9774 888.7166 913.6886 944.0135 953.3865 962.1114 968.7953 986.1915 1003.3417 1006.3332 1020.5817 1046.1111 1060.3138 1067.2467 1076.7037 1084.2185 1091.8069 1111.7425 1122.6509 1129.4163 1158.1553 1181.7681 1186.9649 1207.7242 1234.2323 1236.9846 1241.7754 1261.0228 1271.2450 1277.5079 1286.7600 1290.9526 1292.5130 1298.4787 1317.1708 1323.4326 1333.0791 1345.1083 1346.4484 1353.4600 1354.3205 1380.4967 1386.1659 1390.2411 1397.5405 1410.2482 1449.6568 1451.7098 1465.5247 1470.6456 1478.5453 1481.2171 1481.6423 1488.8929 1611.5320 2942.1840 2953.0167 2969.3684 2973.0253 2973.7528 2982.2214 2982.5727 2995.6388 3012.3361 3022.3557 3028.3723 3045.3374 3045.8092 3055.4773 3059.6432 3070.2915 3073.8901 3085.9094 3412.9276 3471.6473 3509.6100 3517.4147 3602.7093 4.8169 5.4991 2.2226 2.9293 5.7823 4.1014 2.7572 3.6881 3.4627 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