Gaussian 09 GINC-KIMIK2124 CBGUSER 000097777 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:16,9,14,15,13,12,8,5,6,7,10,11,4,3,1,2/E:(9,10)(11,12)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:39O1O1NCCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s1s3s6;s2s3s7;s8;s12;s3;s13;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17059.inp" -scrdir="/scratch/" chk=000097777.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097777 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 16 16 14 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 1 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 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 2 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 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 (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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 11 10 11 14 5 6 7 9 8 17 18 10 19 20 11 21 22 12 23 24 25 26 27 13 28 29 15 30 31 32 33 34 16 35 36 37 38 39 1.2332 1.2337 1.4061 1.4076 1.4593 1.5401 1.5284 1.5285 1.5398 1.5215 1.0963 1.0979 1.5125 1.0977 1.0972 1.5116 1.0935 1.0993 1.5305 1.0936 1.0937 1.0958 1.0946 1.097 1.5304 1.0967 1.0968 1.5303 1.097 1.0972 1.0948 1.0947 1.0925 1.5208 1.0965 1.0965 1.0944 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 5 5 5 6 6 7 4 4 4 8 8 17 4 4 4 10 10 19 4 4 4 11 11 21 5 5 5 12 12 23 4 4 4 25 25 26 1 1 3 2 2 3 8 8 8 13 13 28 12 12 12 15 15 30 3 3 3 32 32 33 13 13 13 16 16 35 15 15 15 37 37 38 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 14 14 6 7 9 7 9 9 8 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 3 6 6 3 7 7 13 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 126.297 117.7452 115.9576 111.3561 111.3358 108.1788 107.7966 109.0702 109.0613 110.8143 111.3424 109.6953 109.2895 109.4442 106.1348 113.6865 110.8858 110.1246 106.5808 108.0579 107.231 113.5929 113.1156 109.4473 108.9586 105.6856 105.4675 110.6521 111.6697 111.69 107.437 107.3111 107.8713 111.5462 112.8392 110.6449 108.6437 107.0411 105.8045 124.5974 119.3391 115.9979 124.1492 119.6203 116.1691 111.2187 109.7925 109.7205 109.5082 109.3171 107.1949 113.3376 109.3692 109.2191 108.9084 109.0489 106.7458 109.1005 108.4417 112.4698 108.2919 109.174 109.2746 113.5428 109.3198 109.3058 108.8618 108.7592 106.8329 110.349 110.8647 110.8757 108.1805 108.182 108.2923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 14 10 10 14 14 10 10 10 11 11 11 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 17 17 17 18 18 18 4 4 19 19 20 20 4 4 21 21 22 22 5 5 5 23 23 23 24 24 24 8 8 8 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 13 13 13 35 35 35 36 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 10 10 10 10 11 11 11 11 14 14 14 14 14 14 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 1 6 1 6 2 7 2 7 32 33 34 32 33 34 8 17 18 8 17 18 8 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 25 26 27 25 26 27 25 26 27 12 23 24 12 23 24 12 23 24 1 3 1 3 1 3 2 3 2 3 2 3 13 28 29 13 28 29 13 28 29 15 30 31 15 30 31 15 30 31 16 35 36 16 35 36 16 35 36 37 38 39 37 38 39 37 38 39 177.8067 0.7825 -2.011 -179.0352 -177.7994 -0.6681 2.0211 179.1524 -127.6027 114.6482 -6.3139 52.5607 -65.1884 173.8495 -178.4487 59.6833 -57.4954 61.2166 -60.6514 -177.8301 -58.6045 179.5275 62.3489 -67.4361 172.5025 53.9804 54.9626 -65.0989 176.379 173.249 53.1876 -65.3345 67.6361 -57.2462 -174.5193 -54.775 -179.6573 63.0696 -173.0671 62.0506 -55.2225 -49.4487 73.1827 -168.4913 71.8212 -165.5474 -47.2213 -170.6887 -48.0573 70.2687 178.8526 -61.5205 59.3713 -58.0847 61.5422 -177.566 57.7509 177.3778 -61.7304 153.5442 -29.2657 -83.989 93.2011 30.9824 -151.8275 -153.7184 29.0125 -26.6335 156.0973 86.2813 -90.9879 -178.4463 60.192 -57.3731 59.4126 -61.9491 -179.5142 -56.361 -177.7227 64.7122 179.0223 57.3016 -59.1853 -59.45 178.8293 62.3424 57.7129 -64.0078 179.5053 178.9353 -59.3 57.3127 -59.0865 62.6782 179.2909 57.0478 178.8125 -64.5748 179.9741 60.1394 -60.1823 57.9546 -61.88 177.7983 -58.099 -177.9336 61.7447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 234 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9092 LenP2D= 29337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.25D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00217 0.00279 0.00319 0.00364 0.00368 0.00434 0.00491 0.00623 0.00709 0.01017 0.01459 0.02088 0.02796 0.03394 0.03464 0.03477 0.03538 0.03583 0.03648 0.03877 0.04541 0.04761 0.04808 0.04833 0.04852 0.04879 0.05169 0.05342 0.05459 0.05518 0.05545 0.05588 0.05655 0.07424 0.07633 0.07663 0.08366 0.08437 0.08447 0.08555 0.09009 0.09152 0.09769 0.09912 0.11553 0.12179 0.12272 0.12283 0.12293 0.12663 0.13658 0.15637 0.15670 0.15918 0.15983 0.16001 0.16001 0.16013 0.16135 0.16222 0.16668 0.20200 0.21753 0.21861 0.21913 0.21936 0.23909 0.24546 0.25126 0.25332 0.26016 0.28405 0.28684 0.29002 0.29379 0.29413 0.29680 0.29921 0.30114 0.30411 0.31339 0.32666 0.33764 0.33935 0.33948 0.34000 0.34005 0.34012 0.34032 0.34043 0.34067 0.34071 0.34101 0.34146 0.34211 0.34224 0.34286 0.34292 0.34325 0.34356 0.34405 0.34470 0.34575 0.34738 0.36264 0.37392 0.43938 0.45582 0.85663 0.89665 RFO step: Lambda=-3.06500675D-08. 1 2 0.00119803 0.00000096 0.00000079 0.00000009 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 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 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 2.38312 2.38409 2.69150 2.68604 2.80415 2.95347 2.93293 2.93244 2.92508 2.92173 2.09736 2.09776 2.88243 2.09818 2.08662 2.87820 2.08343 2.09819 2.92264 2.09536 2.09450 2.09019 2.08693 2.09103 2.91970 2.09770 2.09836 2.92125 2.09827 2.09788 2.08313 2.08214 2.07719 2.91756 2.09652 2.09602 2.08920 2.09103 2.09076 2.16929 2.07284 2.04085 1.90525 1.95405 1.93215 1.85548 1.90351 1.91132 2.03425 1.90771 1.87853 1.89086 1.89607 1.84763 2.00509 1.91253 1.95017 1.86965 1.85909 1.86002 1.99475 1.96127 1.90478 1.86500 1.87383 1.85736 1.95679 1.92424 1.92235 1.89649 1.89956 1.86166 1.93465 1.94558 1.93837 1.88143 1.88290 1.87828 2.10780 2.13158 2.04354 2.09156 2.14284 2.04851 1.97689 1.90673 1.90794 1.90692 1.90699 1.85437 1.97627 1.90899 1.90858 1.90534 1.90613 1.85457 1.92112 1.91597 1.87936 1.88713 1.92851 1.93201 1.97238 1.90529 1.90505 1.91147 1.91170 1.85420 1.94587 1.93728 1.93757 1.88109 1.88104 1.87820 -3.13478 0.03090 -0.01577 -3.13328 3.11582 -0.04994 -0.00357 3.11386 -2.05951 2.14841 0.04383 1.06115 -1.01411 -3.11869 3.12747 0.97702 -1.02194 1.07790 -1.07255 -3.07151 -1.06019 3.07254 1.07358 -1.18048 2.99736 0.93988 0.93035 -1.17499 3.05071 2.98965 0.88431 -1.17317 1.13367 -0.99551 -3.05148 -0.94550 -3.07468 1.15254 -2.99962 1.15439 -0.90158 -0.96977 1.12609 -3.06270 1.12679 -3.06054 -0.96614 -3.13257 -1.03671 1.05769 -3.12873 -1.01334 1.03648 -0.96959 1.14580 -3.08756 1.02988 -3.13792 -1.08810 2.66036 -0.50567 -1.49408 1.62308 0.49112 -2.67491 -2.62505 0.54148 -0.44396 2.72256 1.54292 -1.57374 -3.12676 1.02652 -0.99590 1.02514 -1.10476 -3.12718 -0.99574 -3.12564 1.13513 -3.14010 1.01399 -1.01030 -1.01031 -3.13940 1.11950 1.01169 -1.11740 3.14149 -3.13956 -1.00792 1.01188 -1.00843 1.12321 -3.14017 1.01245 -3.13910 -1.11929 3.13594 1.03852 -1.04970 1.00777 -1.08964 3.10532 -1.01923 -3.11665 1.07831 0.00000 0.00000 -0.00003 -0.00006 -0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00001 -0.00002 0.00001 0.00009 -0.00045 -0.00041 -0.00045 -0.00042 -0.00038 -0.00042 -0.00049 -0.00045 -0.00049 -0.00001 -0.00004 0.00002 0.00000 0.00003 0.00001 -0.00061 -0.00070 -0.00048 -0.00057 -0.00063 -0.00072 -0.00015 -0.00017 -0.00016 -0.00016 -0.00018 -0.00017 -0.00015 -0.00017 -0.00016 0.00007 0.00005 0.00005 0.00014 0.00012 0.00012 0.00003 0.00001 0.00002 0.00024 0.00026 0.00024 0.00027 0.00029 0.00027 0.00022 0.00024 0.00022 0.00006 0.00008 0.00005 0.00005 0.00006 0.00003 0.00007 0.00008 0.00006 0.00000 -0.00002 -0.00007 -0.00007 -0.00002 0.00008 -0.00002 -0.00002 -0.00007 -0.00006 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00005 -0.00005 0.00008 -0.00006 -0.00003 0.00012 -0.00009 -0.00002 0.00003 -0.00002 0.00005 -0.00002 -0.00005 0.00002 0.00003 0.00008 -0.00003 -0.00002 0.00003 -0.00010 0.00021 -0.00007 0.00013 -0.00002 -0.00011 -0.00017 0.00008 -0.00003 0.00001 0.00000 -0.00003 -0.00003 -0.00007 0.00011 -0.00007 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00014 0.00015 -0.00001 0.00007 0.00002 0.00000 -0.00003 -0.00006 0.00006 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00003 0.00004 -0.00004 -0.00001 -0.00007 0.00005 0.00004 0.00001 0.00002 -0.00002 -0.00001 -0.00004 -0.00002 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00085 -0.00084 0.00012 0.00013 0.00142 0.00155 0.00047 0.00060 0.00047 0.00044 0.00038 0.00137 0.00134 0.00128 -0.00040 -0.00037 -0.00041 -0.00057 -0.00054 -0.00057 -0.00048 -0.00045 -0.00048 -0.00012 -0.00018 -0.00009 -0.00008 -0.00013 -0.00004 -0.00009 -0.00014 -0.00005 0.00092 0.00084 0.00101 0.00078 0.00070 0.00086 0.00083 0.00075 0.00092 -0.00008 -0.00002 0.00001 -0.00006 0.00001 0.00003 0.00002 0.00009 0.00011 -0.00120 -0.00117 -0.00123 -0.00124 -0.00121 -0.00126 -0.00125 -0.00122 -0.00127 0.00008 0.00008 0.00019 0.00018 0.00008 0.00007 -0.00134 -0.00148 -0.00130 -0.00144 -0.00156 -0.00169 -0.00059 -0.00063 -0.00061 -0.00059 -0.00064 -0.00062 -0.00054 -0.00059 -0.00057 -0.00032 -0.00036 -0.00031 -0.00023 -0.00027 -0.00022 -0.00032 -0.00036 -0.00031 0.00015 0.00016 0.00013 0.00018 0.00019 0.00016 0.00012 0.00013 0.00010 0.00009 0.00011 0.00009 0.00007 0.00009 0.00007 0.00013 0.00016 0.00013 2.38312 2.38407 2.69143 2.68597 2.80412 2.95355 2.93291 2.93242 2.92501 2.92166 2.09733 2.09776 2.88241 2.09818 2.08663 2.87822 2.08345 2.09818 2.92262 2.09536 2.09450 2.09019 2.08692 2.09103 2.91969 2.09770 2.09837 2.92121 2.09828 2.09788 2.08314 2.08213 2.07719 2.91755 2.09652 2.09602 2.08919 2.09102 2.09075 2.16930 2.07289 2.04080 1.90533 1.95399 1.93212 1.85560 1.90342 1.91130 2.03428 1.90769 1.87858 1.89083 1.89603 1.84766 2.00512 1.91262 1.95014 1.86962 1.85911 1.85992 1.99496 1.96121 1.90491 1.86498 1.87372 1.85719 1.95687 1.92421 1.92236 1.89649 1.89954 1.86163 1.93458 1.94570 1.93830 1.88145 1.88290 1.87828 2.10782 2.13157 2.04353 2.09155 2.14271 2.04866 1.97688 1.90681 1.90796 1.90691 1.90696 1.85431 1.97633 1.90898 1.90859 1.90534 1.90610 1.85454 1.92116 1.91601 1.87933 1.88711 1.92844 1.93206 1.97242 1.90530 1.90506 1.91145 1.91169 1.85416 1.94585 1.93729 1.93761 1.88108 1.88103 1.87819 -3.13563 0.03006 -0.01565 -3.13315 3.11724 -0.04839 -0.00310 3.11445 -2.05904 2.14885 0.04421 1.06252 -1.01277 -3.11741 3.12707 0.97666 -1.02234 1.07733 -1.07309 -3.07208 -1.06067 3.07210 1.07310 -1.18061 2.99719 0.93979 0.93027 -1.17512 3.05067 2.98956 0.88417 -1.17323 1.13459 -0.99467 -3.05048 -0.94472 -3.07398 1.15340 -2.99879 1.15514 -0.90067 -0.96985 1.12607 -3.06269 1.12673 -3.06053 -0.96611 -3.13255 -1.03662 1.05780 -3.12993 -1.01451 1.03525 -0.97082 1.14459 -3.08882 1.02863 -3.13914 -1.08937 2.66045 -0.50559 -1.49389 1.62326 0.49120 -2.67483 -2.62638 0.54001 -0.44526 2.72113 1.54136 -1.57543 -3.12735 1.02589 -0.99651 1.02454 -1.10540 -3.12780 -0.99628 -3.12622 1.13456 -3.14042 1.01363 -1.01061 -1.01054 -3.13967 1.11928 1.01136 -1.11776 3.14118 -3.13940 -1.00776 1.01201 -1.00824 1.12340 -3.14001 1.01258 -3.13897 -1.11919 3.13603 1.03864 -1.04961 1.00784 -1.08955 3.10539 -1.01910 -3.11649 1.07845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000008 0.004771 0.001198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.041672e-07 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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 11 10 11 14 5 6 7 9 8 17 18 10 19 20 11 21 22 12 23 24 25 26 27 13 28 29 15 30 31 32 33 34 16 35 36 37 38 39 1.2611 1.2616 1.4243 1.4214 1.4839 1.5629 1.552 1.5518 1.5479 1.5461 1.1099 1.1101 1.5253 1.1103 1.1042 1.5231 1.1025 1.1103 1.5466 1.1088 1.1084 1.1061 1.1044 1.1065 1.545 1.1101 1.1104 1.5459 1.1104 1.1101 1.1023 1.1018 1.0992 1.5439 1.1094 1.1092 1.1056 1.1065 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 5 5 5 6 6 7 4 4 4 8 8 17 4 4 4 10 10 19 4 4 4 11 11 21 5 5 5 12 12 23 4 4 4 25 25 26 1 1 3 2 2 3 8 8 8 13 13 28 12 12 12 15 15 30 3 3 3 32 32 33 13 13 13 16 16 35 15 15 15 37 37 38 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 14 14 6 7 9 7 9 9 8 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 3 6 6 3 7 7 13 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 124.2909 118.765 116.9322 109.1626 111.9587 110.7038 106.3112 109.063 109.5108 116.5542 109.3039 107.632 108.338 108.637 105.8617 114.8831 109.5801 111.7367 107.1228 106.5177 106.5714 114.2908 112.3727 109.1356 106.8568 107.3626 106.4188 112.116 110.251 110.1428 108.661 108.8369 106.6653 110.8471 111.4736 111.0606 107.7978 107.8821 107.6176 120.7682 122.1306 117.0862 119.8375 122.7759 117.3712 113.2674 109.2477 109.3168 109.2583 109.2624 106.2477 113.232 109.377 109.3538 109.1681 109.213 106.2593 110.0723 109.7772 107.6797 108.1243 110.4956 110.6958 113.009 109.1651 109.1512 109.5194 109.5321 106.2377 111.4902 110.9983 111.0146 107.7786 107.7756 107.6127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 14 14 10 10 14 14 10 10 10 11 11 11 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 17 17 17 18 18 18 4 4 19 19 20 20 4 4 21 21 22 22 5 5 5 23 23 23 24 24 24 8 8 8 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 13 13 13 35 35 35 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 10 10 10 10 11 11 11 11 14 14 14 14 14 14 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 1 6 1 6 2 7 2 7 32 33 34 32 33 34 8 17 18 8 17 18 8 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 25 26 27 25 26 27 25 26 27 12 23 24 12 23 24 12 23 24 1 3 1 3 1 3 2 3 2 3 2 3 13 28 29 13 28 29 13 28 29 15 30 31 15 30 31 15 30 31 16 35 36 16 35 36 16 35 36 37 38 39 37 38 39 37 38 -179.6095 1.7703 -0.9037 -179.5238 178.5232 -2.8616 -0.2043 178.4109 -118.0011 123.0948 2.5115 60.7996 -58.1045 -178.6877 179.1909 55.9794 -58.5526 61.7589 -61.4526 -175.9846 -60.7447 176.0438 61.5119 -67.6366 171.7363 53.8513 53.305 -67.322 174.793 171.2941 50.6671 -67.2179 64.9544 -57.0386 -174.837 -54.1731 -176.166 66.0356 -171.8655 66.1416 -51.6568 -55.5638 64.5201 -175.4798 64.5602 -175.3559 -55.3558 -179.483 -59.3991 60.601 -179.2628 -58.0601 59.386 -55.5532 65.6495 -176.9043 59.0076 -179.7897 -62.3436 152.4275 -28.9726 -85.6045 92.9954 28.1391 -153.261 -150.4041 31.0246 -25.4373 155.9914 88.4027 -90.1687 -179.1503 58.8155 -57.0607 58.7361 -63.2981 -179.1743 -57.0516 -179.0857 65.0381 -179.9146 58.0974 -57.8858 -57.8863 -179.8743 64.1425 57.9655 -64.0225 179.9942 -179.8833 -57.7496 57.9767 -57.7786 64.3551 -179.9186 58.0094 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,9,14,15,13,12,8,5,6,7,10,11,4,3,1,2/E:(9,10)(11,12)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:39O1O1NCCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s1s3s6;s2s3s7;s8;s12;s3;s13;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.671897 0.000000 2.338147 2.335171 0.000000 3.642281 3.643570 2.827242 0.000000 4.039554 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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 1.13248 0.85919 0.97468 0.84445 1.03977 1.31190 1.04225 0.31225 0.43054 0.25670 1.13249 0.85919 0.97494 0.84542 1.11275 1.12911 1.15141 0.38223 0.25141 0.35991 1.15923 0.83092 0.83033 0.69233 1.08039 0.98417 1.02813 0.30998 0.07448 0.15984 1.17431 0.81399 0.72250 0.47758 0.86645 0.86620 0.86296 -0.07670 -0.04939 -0.06082 1.17425 0.81410 0.72154 0.64734 0.87242 0.92399 0.88602 0.05469 0.25975 0.13242 1.17421 0.81403 0.72529 0.66083 0.89183 0.88692 0.93064 0.13594 0.15516 0.20221 1.17419 0.81404 0.72404 0.67259 0.92846 0.88013 0.90485 0.25856 0.06201 0.16269 1.17422 0.81415 0.72285 0.61560 0.87406 0.92517 0.88960 0.05831 0.18147 0.15024 1.17422 0.81421 0.72397 0.72381 0.92466 0.88431 0.91503 0.23231 0.17176 0.23608 1.17452 0.81399 0.79401 0.25337 0.79082 0.87961 0.82186 0.11811 0.11480 0.09238 1.17452 0.81400 0.79325 0.25718 0.77540 0.90931 0.80903 0.14786 0.06616 0.09654 1.17426 0.81417 0.72362 0.61237 0.87224 0.91840 0.88441 0.05276 0.20870 0.13879 1.17427 0.81420 0.72596 0.59817 0.87085 0.91732 0.88463 0.04994 0.18325 0.14332 1.17417 0.81436 0.73430 0.69537 0.93631 0.82291 0.95967 0.19006 0.10160 0.20489 1.17426 0.81426 0.72598 0.58848 0.86703 0.91969 0.88817 0.05165 0.19530 0.14556 1.17422 0.81433 0.72662 0.66998 0.89021 0.92218 0.91079 0.16160 0.22877 0.20177 0.52049 0.25431 0.51813 0.26462 0.51199 0.24146 0.51114 0.23308 0.51344 0.22103 0.51138 0.24448 0.52181 0.26257 0.52228 0.25362 0.51459 0.25785 0.51601 0.25365 0.51557 0.26874 0.51919 0.27818 0.51926 0.28484 0.51923 0.29092 0.51883 0.28671 0.51176 0.23690 0.51247 0.23712 0.50714 0.22368 0.51960 0.28095 0.51949 0.27951 0.51590 0.26548 0.51567 0.27370 0.51553 0.27181 -1.6012 2.0142 0.8159 2.6993 -105.1264 -100.2227 -106.1273 -1.0249 7.0995 8.6700 -1.3009 3.6027 -2.3018 -1.0249 7.0995 8.6700 41.1972 7.2673 8.1024 19.1868 -15.2128 28.8732 -4.3243 4.1400 -20.1381 20.5230 -6027.2392 -1131.5334 -727.1376 -112.1143 158.2188 -5.5930 5.9808 27.3966 -3.5328 -1114.7328 -1162.9187 -317.3765 50.0583 -33.5265 -6.2871 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 0 202.1445999999999 AuxInfo=1/0/N:16,9,14,15,13,12,8,5,6,7,10,11,4,3,1,2/E:(9,10)(11,12)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:39O1O1NCCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s1s3s6;s2s3s7;s8;s12;s3;s13;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.658826 0.000000 2.335943 2.323020 0.000000 3.729048 3.718270 2.908215 0.000000 4.077974 4.092355 3.366926 1.562908 0.000000 2.441934 4.187118 2.516654 1.552041 2.538500 0.000000 4.190983 2.447830 2.516097 1.551780 2.581573 2.483885 0.000000 5.561734 4.471588 4.486034 2.644550 1.546111 3.969120 3.183384 0.000000 4.949990 4.956016 4.371722 1.547886 2.559138 2.524690 2.531486 3.146326 0.000000 1.261093 3.645296 1.424280 2.593768 3.141150 1.525315 2.930022 4.570035 3.917129 0.000000 3.651889 1.261606 1.421390 2.583081 3.155532 2.925639 1.523078 3.874758 3.915438 2.515961 0.000000 6.272199 5.429123 5.396667 4.000704 2.565718 5.097590 4.588190 1.546594 4.562317 5.477519 4.974997 0.000000 7.768056 6.296539 6.687668 5.225219 3.953997 6.482692 5.601100 2.582044 5.559750 6.911274 6.055792 1.545038 0.000000 2.792012 2.730787 1.483890 4.366153 4.594326 3.885139 3.868072 5.610202 5.851197 2.502916 2.476476 6.279779 7.525374 0.000000 8.683088 7.467878 7.769717 6.555333 5.146516 7.675341 6.995868 3.965160 6.963430 7.970662 7.283920 2.580903 1.545859 8.439810 0.000000 10.149394 8.517728 9.087403 7.801457 6.492231 9.030117 8.115083 5.158686 8.072306 9.375496 8.460675 3.959951 2.576644 9.749397 1.543904 0.000000 3.569373 3.664232 2.782065 2.195763 1.109877 2.734621 2.833400 2.168425 3.515047 2.748740 2.824307 2.755634 4.209859 3.777124 5.222103 6.634945 0.000000 4.175193 5.131007 4.068565 2.173940 1.110085 2.729758 3.517921 2.172492 2.781952 3.483038 4.118694 2.788042 4.224760 5.257252 5.250290 6.652270 1.771326 0.000000 2.908243 4.549862 3.021291 2.190118 3.502888 1.110308 2.771360 4.810290 2.682907 2.134622 3.335325 6.063396 7.376787 4.340574 8.642668 9.946183 3.789327 3.705847 0.000000 2.562666 5.180100 3.363837 2.213012 2.750586 1.104193 3.472354 4.233337 2.848507 2.122153 3.929140 5.166404 6.610667 4.593469 7.689523 9.095738 3.005262 2.477622 1.775206 0.000000 5.199536 2.568366 3.372126 2.219445 2.839870 3.476195 1.102505 2.859146 2.856032 3.944475 2.123477 4.270029 5.021127 4.578319 6.474896 7.449548 3.184810 3.862861 3.800803 4.369531 0.000000 4.513974 2.936646 3.002294 2.184126 3.532844 2.753196 1.110313 4.161419 2.692256 3.309567 2.135852 5.626701 6.588332 4.306992 8.024925 9.095260 3.857766 4.340194 2.575635 3.788580 1.772096 0.000000 5.833879 3.765284 4.329066 2.899558 2.192423 4.304903 2.852072 1.108816 3.515459 4.739801 3.431675 2.172290 2.806993 5.369704 4.246044 5.272888 2.546097 3.097862 5.049058 4.809422 2.229369 3.834325 0.000000 6.225416 5.225914 5.261854 2.907577 2.190696 4.317141 3.567269 1.108361 2.818989 5.209071 4.578926 2.174248 2.796349 6.504105 4.241031 5.261389 3.092996 2.526480 5.010208 4.504634 3.162502 4.359757 1.778433 0.000000 5.123238 5.863764 4.992313 2.199532 2.777956 2.812900 3.504588 3.432784 1.106079 4.279489 4.760731 4.622285 5.666031 6.444137 6.953587 8.103596 3.781865 2.543111 3.056892 2.690370 3.862641 3.729426 4.083035 2.994914 0.000000 5.874485 5.102764 4.985414 2.206151 2.859089 3.501470 2.787150 2.861665 1.104357 4.768393 4.256388 4.304251 5.030390 6.432319 6.504442 7.460704 3.877277 3.219993 3.702061 3.875516 2.666126 3.013222 3.095594 2.266997 1.785985 0.000000 5.139754 5.205421 4.615008 2.202577 3.529012 2.740503 2.791618 4.185102 1.106527 4.139015 4.174339 5.640833 6.609272 6.085791 8.040386 9.114554 4.367500 3.771822 2.427067 3.171536 3.237433 2.488656 4.407722 3.858321 1.788697 1.784297 0.000000 5.938780 5.075613 5.023752 4.268253 2.796157 5.179261 4.701473 2.180842 5.142972 5.241459 4.736654 1.110054 2.179615 5.681373 2.808639 4.248642 2.523657 3.127005 6.208654 5.297756 4.473539 5.799434 2.520555 3.090600 5.280440 5.022368 6.176803 0.000000 6.304347 6.232910 5.834288 4.267145 2.783416 5.176804 5.164398 2.182000 4.693489 5.653536 5.617425 1.110407 2.179930 6.749607 2.809463 4.248044 3.058234 2.544458 6.166923 5.006712 5.007215 6.158227 3.090324 2.536066 4.488902 4.563594 5.796892 1.776223 0.000000 8.249381 6.855251 7.228230 5.359043 4.244747 6.694826 5.826916 2.813423 5.376252 7.343880 6.528548 2.181378 1.110356 8.211405 2.179388 2.801751 4.750501 4.411418 7.501701 6.779260 5.202051 6.713556 3.139997 2.570388 5.404815 4.715101 6.401872 3.096302 2.536016 0.000000 7.972621 5.821591 6.590246 5.358580 4.252078 6.695550 5.419288 2.811317 5.771407 7.030517 5.786730 2.180922 1.110148 7.357559 2.179816 2.804190 4.424452 4.770469 7.534739 6.995976 4.688866 6.384390 2.579588 3.117572 6.077043 5.158905 6.746310 2.536133 3.096256 1.776392 0.000000 3.531280 2.721353 2.130705 4.720921 4.621465 4.505058 4.208884 5.425989 6.253052 3.214809 2.770886 5.876797 7.030350 1.102346 7.820450 9.093167 3.668924 5.330981 5.125870 5.157234 4.712080 4.841898 5.121873 6.420178 6.836296 6.707143 6.639885 5.137772 6.418955 7.822943 6.810362 0.000000 3.572785 2.684090 2.126588 4.958633 5.398983 4.517311 4.174949 6.326714 6.355484 3.241876 2.746808 7.106092 8.263440 1.101822 9.240537 10.478280 4.678210 6.144538 4.754318 5.343784 4.835347 4.398374 5.944964 7.169826 7.061343 6.893432 6.443004 6.541092 7.659686 8.924068 7.983519 1.784614 0.000000 2.266377 3.806314 2.097830 4.828710 5.020967 4.030952 4.613464 6.203902 6.286660 2.511679 3.378659 6.786098 8.131040 1.099204 8.961785 10.344271 4.180373 5.486988 4.472881 4.535869 5.434294 5.006447 6.126032 7.085640 6.736523 6.995305 6.501104 6.167465 7.104175 8.818563 8.082183 1.808849 1.810609 0.000000 8.702058 8.067303 8.075595 6.717789 5.254745 7.724416 7.383106 4.250262 7.047302 8.088463 7.733035 2.806069 2.178662 8.790606 1.109431 2.181535 5.383774 5.121562 8.711997 7.579484 6.979928 8.402812 4.778174 4.435081 6.863070 6.676562 8.147888 3.128095 2.577252 2.533939 3.093824 8.231237 9.668423 9.200506 0.000000 8.443481 7.211979 7.512973 6.719287 5.262836 7.727429 7.067638 4.250217 7.354280 7.808055 7.120357 2.807526 2.178287 8.002272 1.109168 2.181503 5.101307 5.436026 8.742636 7.776345 6.607665 8.143845 4.431301 4.773529 7.405102 6.997578 8.422273 2.578205 3.131868 3.093239 2.532628 7.279323 8.810977 8.500953 1.774617 0.000000 10.843801 9.389052 9.884890 8.721920 7.343124 9.875905 9.081453 6.097867 9.042242 10.151836 9.344767 4.778571 3.539601 10.459793 2.203746 1.105558 7.405329 7.427812 10.832156 9.881259 8.459593 10.088953 6.260971 6.250754 9.015685 8.480241 10.103813 4.936580 4.934231 3.816773 3.821456 9.747966 11.223082 11.000445 2.526646 2.530848 0.000000 10.553274 8.972543 9.525435 7.928664 6.708156 9.218682 8.310216 5.315400 7.985225 9.731866 8.840323 4.281473 2.841672 10.318652 2.198270 1.106525 7.022750 6.805135 10.075380 9.252430 7.611016 9.224752 5.495134 5.183816 7.959673 7.291153 9.003840 4.812029 4.470271 2.613431 3.163857 9.747371 11.038025 10.922313 2.549892 3.108195 1.787098 0.000000 10.342771 8.213040 9.054788 7.935784 6.719245 9.226059 8.036248 5.321247 8.265751 9.502631 8.312018 4.286223 2.846857 9.655144 2.198370 1.106383 6.810981 7.050045 10.107489 9.419426 7.276609 8.995246 5.201469 5.484718 8.440236 7.595566 9.261457 4.474270 4.815698 3.168534 2.621994 8.955865 10.294603 10.338976 3.108205 2.545876 1.786949 1.785875 0.000000 0.7884252 0.2139778 0.2010747 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= 201 201 201 201 201 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9043 LenP2D= 29095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.41D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -712.959639143749 -712.846622332768 0.113016810982 -713.297553262989 -0.450930930221 -713.372492109935 -0.074938846946 -713.434499872097 -0.062007762162 -713.458785838353 -0.024285966257 -713.459998011040 -0.001212172686 -713.460074855024 -0.000076843985 -713.460080070398 -0.000005215374 -713.460155368921 -0.000075298523 -713.460155688861 -0.000000319940 -713.460155675668 0.000000013193 -713.460156038928 -0.000000363260 -713.460156051824 -0.000000012896 -713.460156052156 -0.000000000332 -713.460156052220 -0.000000000064 -713.460156052232 -0.000000000012 -713.460156052226 0.000000000006 -713.460156052 18 7.107672911331e+02 -3.968469815709e+03 1.390590078766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886769. IVT= 148820 IEndB= 148820 NGot= 4160749568 MDV= 3933297568 LenX= 3933297568 LenY= 3933254691 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.29951312e-01 7.92428622e-01 3.21015086e-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 8 8 7 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 1 0.024032123 -0.010731295 -0.031795292 0.003165164 -0.040568910 0.006789311 0.005606079 -0.009976504 -0.010653264 -0.004650804 0.011720681 0.005762741 0.002853687 -0.000059796 0.007791348 -0.005784662 -0.001252135 -0.000412917 0.006704467 0.003259065 -0.000838478 -0.011978090 -0.004752186 -0.014743249 0.006914031 0.004326777 0.004399407 -0.020318764 0.020626209 0.025030265 -0.008917364 0.037897467 0.001818902 -0.004815646 -0.000492000 0.006149576 -0.002482555 -0.001831024 -0.005047164 0.003973391 -0.014589212 0.000650137 0.002363706 0.000086654 -0.000715658 -0.002807360 -0.000504187 0.000428461 0.002544244 -0.006876569 -0.003465823 -0.000127344 0.005688058 -0.003955520 0.004030276 0.004215008 0.004975704 0.002332208 0.001978278 -0.004433605 -0.003203934 -0.003608072 0.000888575 0.004511163 0.004550941 0.005217940 0.002337639 -0.004761170 0.006390239 0.000006918 0.006056830 0.004313031 -0.003270936 0.003751050 -0.004248652 -0.005219949 -0.001857676 0.002122183 0.006097470 0.003000038 0.002884149 0.001897007 -0.006211181 -0.004687202 -0.000619011 0.005107871 -0.006420315 -0.001741745 0.006766942 0.004874018 0.000963118 -0.005313340 0.006377574 -0.002302869 -0.005260638 -0.000049133 0.004417211 -0.005410889 0.001879079 0.000540044 0.007307142 -0.002665893 0.000267927 0.005269309 -0.006524069 0.003132144 -0.005775993 -0.005177956 -0.006790890 -0.002043664 -0.002872056 -0.003182013 0.005388283 0.004399306 -0.000476080 -0.005120160 0.005564297 0.040568910 0.008810131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -713.474388646468 -713.474433264273 -0.000044617805 -713.474432870555 0.000000393718 -713.474433412678 -0.000000542123 -713.474433439221 -0.000000026543 -713.474433443228 -0.000000004007 -713.474433443393 -0.000000000166 -713.474433443419 -0.000000000026 -713.474433443408 0.000000000011 -713.474433443 9 7.098015246774e+02 -3.933020058785e+03 1.373503811724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886769. IVT= 148820 IEndB= 148820 NGot= 4160749568 MDV= 3933297568 LenX= 3933297568 LenY= 3933254691 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= 21321 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 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 -18.757254 -18.756096 -14.059816 -10.021838 -10.019666 -9.937889 -9.925910 -9.920336 -9.919143 -9.902091 -9.898865 -9.895933 -9.891592 -9.889141 -9.888320 -9.879851 -0.978419 -0.960533 -0.863976 -0.778565 -0.727256 -0.694880 -0.677664 -0.672621 -0.637618 -0.626296 -0.587730 -0.582877 -0.534275 -0.515228 -0.510221 -0.472677 -0.455798 -0.447871 -0.433843 -0.421889 -0.410959 -0.400642 -0.391475 -0.384512 -0.375961 -0.372748 -0.371277 -0.363308 -0.357135 -0.348182 -0.346587 -0.340961 -0.338283 -0.323990 -0.317057 -0.313200 -0.308201 -0.302106 -0.290559 -0.284747 -0.281971 -0.275411 -0.266664 -0.239976 -0.229859 -0.212091 -0.075885 -0.019033 0.056027 0.076228 0.084272 0.087370 0.092632 0.094591 0.102283 0.106204 0.114497 0.117955 0.123080 0.130533 0.133469 0.134743 0.140578 0.149250 0.152377 0.159019 0.160240 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22.546357 22.563145 22.590349 22.630173 22.634929 22.655994 22.664454 22.672940 22.684405 22.696638 31.493134 41.541709 41.545441 29.117069 29.117068 22.044769 15.957390 15.957220 15.960049 15.957063 15.954624 15.954594 15.957150 15.956091 15.957665 15.958021 15.958962 15.958185 15.957705 2.381883 2.618911 2.259794 1.356849 1.327943 1.369947 1.626009 1.431974 1.387862 1.493063 1.737745 1.465677 1.422882 1.186069 1.417355 1.277759 1.340744 1.132819 0.948172 1.080147 1.064433 1.111531 1.908309 1.425061 1.078642 1.542972 1.124778 1.712534 1.184829 1.161547 1.195595 1.358505 1.333993 1.314716 1.616824 1.258508 1.342982 1.251987 1.294424 1.094260 1.200805 1.019555 1.484564 2.074581 2.310104 2.447495 2.168427 2.110817 1.261708 1.037019 1.168770 1.029877 1.146899 1.235873 1.256041 1.337068 1.332474 1.341371 1.269430 1.183359 1.178196 1.159284 1.067001 1.258306 0.865524 1.171283 1.451194 1.194223 1.346165 1.250617 1.182872 1.042678 1.607633 1.198829 1.381948 1.238512 1.455544 1.349668 1.450980 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105.844394 105.843379 7.098015246774D+02 PT2657.600S 2017-06-21T20:50:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N 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 H -0.204205 -0.198845 -0.149815 0.402925 -0.486515 -0.577064 -0.581551 -0.405666 -0.800360 0.146541 0.156739 -0.399724 -0.361898 -0.633626 -0.370369 -0.700473 0.225199 0.217247 0.246551 0.255779 0.265528 0.244139 0.215624 0.224107 0.227560 0.230340 0.215694 0.202627 0.195900 0.189854 0.194462 0.251347 0.250412 0.269184 0.199445 0.200999 0.218617 0.210633 0.212657 0.00000 -9.93789 -9.92591 -9.92034 -9.91914 -9.90209 -9.89886 -9.89593 -9.89159 -9.88914 -9.88832 -9.87985 -0.97842 -0.96053 -0.86398 -0.77857 -0.72726 -0.69488 -0.67766 -0.67262 -0.63762 -0.62630 -0.58773 -0.58288 -0.53427 -0.51523 -0.51022 -0.47268 -0.45580 -0.44787 -0.43384 -0.42189 -0.41096 -0.40064 -0.39148 -0.38451 -0.37596 -0.37275 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190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -18.75725 -18.75610 -14.05982 -10.02184 -10.01967 -9.93789 -9.92591 -9.92034 -9.91914 -9.90209 -9.89886 -9.89593 -9.89159 -9.88914 -9.88832 -9.87985 -0.97842 -0.96053 -0.86398 -0.77857 -0.72726 -0.69488 -0.67766 -0.67262 -0.63762 -0.62630 -0.58773 -0.58288 -0.53427 -0.51523 -0.51022 -0.47268 -0.45580 -0.44787 -0.43384 -0.42189 -0.41096 -0.40064 -0.39148 -0.38451 -0.37596 -0.37275 -0.37128 -0.36331 -0.35713 -0.34818 -0.34659 -0.34096 -0.33828 -0.32399 -0.31706 -0.31320 -0.30820 -0.30211 -0.29056 -0.28475 -0.28197 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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 O O N 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 H -0.229577 -0.224188 -0.178905 0.337365 -0.424477 -0.537415 -0.542177 -0.407538 -0.758906 0.161161 0.167363 -0.366412 -0.358200 -0.610674 -0.356918 -0.696337 0.211354 0.199952 0.240801 0.255478 0.256104 0.237705 0.205735 0.205509 0.220470 0.226464 0.209298 0.193868 0.188714 0.187013 0.192058 0.248638 0.250804 0.266588 0.194904 0.197308 0.216513 0.209253 0.211303 0.00000 -6.22091470e-01 9.63493359e-01 4.10020240e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5812 2.4490 1.0422 3.0958 -103.8159 -99.7576 -107.4618 0.6181 7.4438 8.6420 -0.1374 3.9208 -3.7834 0.6181 7.4438 8.6420 43.3609 8.3969 12.3408 21.8478 -10.1634 29.5582 -7.2812 5.7664 -20.6633 19.5982 -6071.4982 -1199.2519 -797.1601 -117.1674 116.8089 -36.8032 -19.0828 14.1335 -28.3015 -1140.1213 -1195.7294 -339.3566 36.4157 -44.5040 -10.4936 0 -713.4744334 5.435E-9 1.678E-5 -0.1021799,2.9150423,-2.8128624,0.4595717,5.5342802,6.4251238 C01 [X(C13H23N1O2)] -0.6220915 0.9634934 0.4100202 @ -0.000001887 -0.000009713 -0.000002340 0.000007912 0.000014592 0.000030982 -0.000053083 0.000027113 0.000005132 0.000006640 0.000021318 0.000007193 -0.000005167 -0.000001183 0.000028997 0.000034914 -0.000004813 -0.000022707 -0.000041198 0.000001111 -0.000025624 0.000012430 -0.000004965 -0.000025002 -0.000014714 -0.000036246 -0.000020559 0.000007798 -0.000036175 0.000035291 0.000070821 0.000009662 -0.000067067 0.000014546 0.000006325 0.000024294 0.000006650 -0.000000185 -0.000015547 -0.000005912 0.000004870 0.000029588 -0.000003482 -0.000001707 0.000016792 0.000005078 0.000000671 0.000006994 -0.000003529 -0.000003949 0.000005363 -0.000011635 -0.000007641 -0.000009143 -0.000004191 0.000003836 -0.000018188 -0.000006951 0.000001102 -0.000005704 0.000006201 0.000016754 0.000005329 -0.000003744 -0.000000688 0.000011799 -0.000002232 0.000009983 -0.000001135 -0.000000007 0.000005013 -0.000002801 0.000004275 0.000003673 -0.000028939 0.000006894 0.000023647 -0.000011560 0.000004686 0.000010600 -0.000014166 -0.000006919 -0.000005849 -0.000003907 -0.000007518 -0.000009404 -0.000009137 -0.000002291 0.000003126 0.000001520 -0.000002164 0.000004660 0.000006334 0.000000908 -0.000010853 0.000009826 -0.000001439 -0.000010023 0.000011747 -0.000005319 -0.000010412 0.000012700 0.000001100 -0.000009854 0.000000458 -0.000002880 -0.000006527 0.000010582 0.000001531 -0.000003548 0.000011159 -0.000001512 -0.000000153 0.000001380 -0.000004611 0.000005832 0.000010064 202.1445999999999 AuxInfo=1/0/N:16,9,14,15,13,12,8,5,6,7,10,11,4,3,1,2/E:(9,10)(11,12)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:39O1O1NCCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s1s3s6;s2s3s7;s8;s12;s3;s13;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000097777 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,9,14,15,13,12,8,5,6,7,10,11,4,3,1,2/E:(9,10)(11,12)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:39O1O1NCCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s1s3s6;s2s3s7;s8;s12;s3;s13;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18115.inp" -scrdir="/scratch/" chk=000097777-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 000097777 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 16 16 14 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 1 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 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 2 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 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 (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| 0.000453 0.000101 0.089993 0.026540 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.266748e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1136.2403000754 206 476 206 62 62 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 39 39 39 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 0 202.1445999999999 AuxInfo=1/0/N:16,9,14,15,13,12,8,5,6,7,10,11,4,3,1,2/E:(9,10)(11,12)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:39O1O1NCCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s1s3s6;s2s3s7;s8;s12;s3;s13;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.658826 0.000000 2.335942 2.323020 0.000000 3.729048 3.718270 2.908215 0.000000 4.077975 4.092355 3.366926 1.562908 0.000000 2.441934 4.187119 2.516655 1.552041 2.538500 0.000000 4.190983 2.447829 2.516096 1.551780 2.581573 2.483885 0.000000 5.561735 4.471588 4.486034 2.644550 1.546111 3.969120 3.183384 0.000000 4.949991 4.956016 4.371722 1.547887 2.559139 2.524690 2.531486 3.146326 0.000000 1.261093 3.645297 1.424280 2.593768 3.141150 1.525316 2.930022 4.570036 3.917130 0.000000 3.651888 1.261606 1.421389 2.583081 3.155532 2.925640 1.523078 3.874759 3.915439 2.515961 0.000000 6.272199 5.429123 5.396667 4.000704 2.565718 5.097590 4.588191 1.546595 4.562318 5.477519 4.974997 0.000000 7.768056 6.296538 6.687667 5.225218 3.953996 6.482691 5.601099 2.582043 5.559750 6.911274 6.055792 1.545038 0.000000 2.792011 2.730787 1.483890 4.366152 4.594326 3.885139 3.868071 5.610202 5.851197 2.502916 2.476475 6.279779 7.525373 0.000000 8.683088 7.467878 7.769717 6.555332 5.146516 7.675341 6.995867 3.965160 6.963430 7.970662 7.283919 2.580903 1.545859 8.439810 0.000000 10.149394 8.517727 9.087403 7.801456 6.492230 9.030116 8.115083 5.158686 8.072306 9.375496 8.460674 3.959951 2.576644 9.749396 1.543904 0.000000 3.569374 3.664232 2.782065 2.195763 1.109876 2.734621 2.833400 2.168425 3.515047 2.748740 2.824306 2.755634 4.209859 3.777123 5.222103 6.634945 0.000000 4.175193 5.131007 4.068565 2.173940 1.110085 2.729759 3.517922 2.172492 2.781953 3.483038 4.118694 2.788042 4.224759 5.257251 5.250290 6.652269 1.771326 0.000000 2.908243 4.549862 3.021291 2.190118 3.502888 1.110308 2.771360 4.810290 2.682908 2.134623 3.335325 6.063396 7.376786 4.340574 8.642668 9.946183 3.789327 3.705848 0.000000 2.562665 5.180100 3.363836 2.213012 2.750587 1.104193 3.472354 4.233337 2.848508 2.122152 3.929139 5.166405 6.610667 4.593468 7.689523 9.095738 3.005261 2.477622 1.775206 0.000000 5.199536 2.568366 3.372126 2.219445 2.839869 3.476195 1.102505 2.859145 2.856032 3.944476 2.123478 4.270029 5.021126 4.578318 6.474896 7.449548 3.184809 3.862861 3.800803 4.369531 0.000000 4.513973 2.936646 3.002293 2.184126 3.532844 2.753196 1.110313 4.161419 2.692256 3.309567 2.135853 5.626702 6.588332 4.306992 8.024925 9.095260 3.857766 4.340194 2.575634 3.788580 1.772097 0.000000 5.833879 3.765284 4.329066 2.899557 2.192423 4.304903 2.852072 1.108816 3.515459 4.739801 3.431675 2.172291 2.806993 5.369703 4.246044 5.272888 2.546097 3.097861 5.049058 4.809422 2.229369 3.834325 0.000000 6.225416 5.225913 5.261854 2.907576 2.190696 4.317140 3.567269 1.108360 2.818989 5.209072 4.578926 2.174249 2.796348 6.504104 4.241030 5.261389 3.092996 2.526480 5.010207 4.504634 3.162501 4.359757 1.778433 0.000000 5.123238 5.863764 4.992313 2.199533 2.777957 2.812900 3.504588 3.432783 1.106079 4.279490 4.760732 4.622285 5.666030 6.444137 6.953587 8.103595 3.781866 2.543112 3.056892 2.690371 3.862641 3.729426 4.083034 2.994914 0.000000 5.874486 5.102764 4.985414 2.206152 2.859089 3.501470 2.787150 2.861665 1.104357 4.768394 4.256388 4.304251 5.030390 6.432319 6.504441 7.460704 3.877277 3.219993 3.702061 3.875517 2.666125 3.013223 3.095594 2.266996 1.785985 0.000000 5.139754 5.205421 4.615007 2.202578 3.529012 2.740503 2.791618 4.185102 1.106527 4.139015 4.174340 5.640833 6.609272 6.085790 8.040386 9.114554 4.367500 3.771823 2.427066 3.171536 3.237433 2.488656 4.407721 3.858321 1.788697 1.784297 0.000000 5.938781 5.075613 5.023752 4.268253 2.796156 5.179261 4.701473 2.180842 5.142972 5.241459 4.736654 1.110053 2.179614 5.681373 2.808639 4.248641 2.523657 3.127004 6.208653 5.297756 4.473539 5.799435 2.520555 3.090600 5.280439 5.022368 6.176803 0.000000 6.304347 6.232909 5.834288 4.267144 2.783415 5.176803 5.164398 2.182000 4.693489 5.653536 5.617425 1.110407 2.179930 6.749606 2.809464 4.248044 3.058234 2.544457 6.166922 5.006712 5.007214 6.158227 3.090323 2.536065 4.488901 4.563593 5.796892 1.776223 0.000000 8.249380 6.855250 7.228230 5.359042 4.244746 6.694826 5.826916 2.813422 5.376252 7.343880 6.528548 2.181377 1.110356 8.211404 2.179388 2.801751 4.750500 4.411418 7.501700 6.779260 5.202050 6.713556 3.139996 2.570388 5.404815 4.715101 6.401872 3.096301 2.536016 0.000000 7.972620 5.821590 6.590245 5.358579 4.252077 6.695550 5.419287 2.811316 5.771406 7.030517 5.786730 2.180921 1.110148 7.357558 2.179816 2.804190 4.424452 4.770468 7.534739 6.995976 4.688865 6.384389 2.579587 3.117572 6.077042 5.158905 6.746310 2.536133 3.096255 1.776392 0.000000 3.531280 2.721354 2.130705 4.720920 4.621465 4.505058 4.208883 5.425989 6.253053 3.214809 2.770885 5.876797 7.030349 1.102346 7.820449 9.093166 3.668923 5.330981 5.125871 5.157233 4.712080 4.841899 5.121873 6.420178 6.836296 6.707143 6.639885 5.137772 6.418954 7.822942 6.810361 0.000000 3.572784 2.684090 2.126588 4.958633 5.398983 4.517311 4.174948 6.326715 6.355484 3.241875 2.746808 7.106092 8.263440 1.101823 9.240537 10.478279 4.678209 6.144538 4.754318 5.343783 4.835347 4.398374 5.944964 7.169826 7.061343 6.893432 6.443003 6.541092 7.659686 8.924067 7.983519 1.784615 0.000000 2.266377 3.806315 2.097831 4.828710 5.020967 4.030953 4.613464 6.203903 6.286661 2.511679 3.378659 6.786098 8.131040 1.099204 8.961785 10.344271 4.180373 5.486988 4.472881 4.535869 5.434294 5.006447 6.126032 7.085640 6.736523 6.995306 6.501104 6.167465 7.104175 8.818563 8.082182 1.808850 1.810609 0.000000 8.702058 8.067302 8.075595 6.717788 5.254745 7.724416 7.383105 4.250262 7.047301 8.088463 7.733035 2.806068 2.178662 8.790605 1.109431 2.181534 5.383774 5.121561 8.711997 7.579484 6.979927 8.402812 4.778174 4.435081 6.863069 6.676562 8.147888 3.128095 2.577252 2.533938 3.093823 8.231236 9.668423 9.200506 0.000000 8.443481 7.211979 7.512973 6.719286 5.262835 7.727429 7.067638 4.250217 7.354280 7.808055 7.120357 2.807525 2.178287 8.002271 1.109167 2.181503 5.101307 5.436025 8.742635 7.776344 6.607665 8.143845 4.431301 4.773528 7.405102 6.997577 8.422272 2.578204 3.131868 3.093238 2.532628 7.279323 8.810978 8.500953 1.774617 0.000000 10.843802 9.389052 9.884890 8.721920 7.343124 9.875905 9.081453 6.097867 9.042242 10.151837 9.344767 4.778571 3.539601 10.459793 2.203746 1.105558 7.405329 7.427812 10.832156 9.881260 8.459593 10.088954 6.260971 6.250754 9.015685 8.480242 10.103813 4.936580 4.934232 3.816774 3.821457 9.747966 11.223082 11.000445 2.526646 2.530848 0.000000 10.553275 8.972543 9.525435 7.928663 6.708155 9.218682 8.310216 5.315400 7.985225 9.731867 8.840323 4.281473 2.841673 10.318651 2.198270 1.106526 7.022750 6.805135 10.075379 9.252431 7.611016 9.224752 5.495134 5.183816 7.959672 7.291153 9.003841 4.812029 4.470272 2.613431 3.163857 9.747370 11.038025 10.922313 2.549892 3.108195 1.787098 0.000000 10.342771 8.213040 9.054788 7.935784 6.719245 9.226059 8.036248 5.321247 8.265750 9.502632 8.312019 4.286223 2.846857 9.655143 2.198370 1.106383 6.810981 7.050045 10.107489 9.419425 7.276608 8.995246 5.201469 5.484718 8.440236 7.595565 9.261456 4.474270 4.815699 3.168533 2.621994 8.955865 10.294603 10.338976 3.108205 2.545876 1.786949 1.785874 0.000000 C13H23NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,9,14,15,13,12,8,5,6,7,10,11,4,3,1,2/E:(9,10)(11,12)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:39O1O1NCCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s4;s1s3s6;s2s3s7;s8;s12;s3;s13;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7884253 0.2139778 0.2010747 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= 10153 NPrTT= 50491 LenC2= 9043 LenP2D= 29095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.41D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -712.991824196365 -712.811310909254 0.180513287110 -713.305879957992 -0.494569048737 -713.436316836118 -0.130436878127 -713.451411692966 -0.015094856847 -713.473666034074 -0.022254341108 -713.474269318493 -0.000603284419 -713.474340155529 -0.000070837036 -713.474349656650 -0.000009501121 -713.474340136683 0.000009519967 -713.474339756577 0.000000380106 -713.474340463315 -0.000000706738 -713.474340664165 -0.000000200850 -713.474340688971 -0.000000024806 -713.474340689259 -0.000000000288 -713.474340689301 -0.000000000041 -713.474340689286 0.000000000014 -713.474340689 17 7.098019242446e+02 -3.933020503604e+03 1.373503938595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886705. IVT= 148756 IEndB= 148756 NGot= 402653184 MDV= 175201248 LenX= 175201248 LenY= 175158371 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= 21321 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231749313. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.93D-15 1.00D-09 XBig12= 1.89D+02 7.60D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.93D-15 1.00D-09 XBig12= 3.18D+01 1.50D+00. 117 vectors produced by pass 2 Test12= 8.93D-15 1.00D-09 XBig12= 8.75D-02 2.25D-02. 116 vectors produced by pass 3 Test12= 8.93D-15 1.00D-09 XBig12= 3.15D-05 4.51D-04. 51 vectors produced by pass 4 Test12= 8.93D-15 1.00D-09 XBig12= 1.43D-09 3.80D-06. 4 vectors produced by pass 5 Test12= 8.93D-15 1.00D-09 XBig12= 7.27D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 522 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.461 -0.563 147.095 -11.402 -4.232 141.402 219.603 4.187 246.063 -37.016 -28.118 282.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2390.100S 2017-06-21T21:00:50.000+02:00 -18.75727 -18.75610 -14.05982 -10.02184 -10.01967 -9.93788 -9.92591 -9.92033 -9.91913 -9.90209 -9.89887 -9.89593 -9.89158 -9.88913 -9.88831 -9.87984 -0.97842 -0.96054 -0.86398 -0.77856 -0.72725 -0.69488 -0.67767 -0.67262 -0.63762 -0.62630 -0.58773 -0.58287 -0.53427 -0.51522 -0.51022 -0.47267 -0.45580 -0.44787 -0.43384 -0.42189 -0.41096 -0.40064 -0.39147 -0.38451 -0.37596 -0.37275 -0.37128 -0.36331 -0.35713 -0.34818 -0.34659 -0.34096 -0.33828 -0.32399 -0.31706 -0.31320 -0.30820 -0.30210 -0.29056 -0.28475 -0.28197 -0.27541 -0.26666 -0.23998 -0.22986 -0.21209 -0.07589 -0.01903 0.05603 0.07623 0.08427 0.08737 0.09263 0.09459 0.10229 0.10620 0.11450 0.11795 0.12309 0.13054 0.13347 0.13474 0.14058 0.14926 0.15239 0.15903 0.16024 0.16760 0.17052 0.17563 0.17683 0.18061 0.18727 0.19388 0.19521 0.20139 0.21138 0.21298 0.21816 0.21922 0.22786 0.22887 0.23420 0.24022 0.24465 0.25749 0.26161 0.26612 0.27426 0.27759 0.28833 0.30149 0.30465 0.31258 0.32049 0.32404 0.32780 0.33349 0.35050 0.35525 0.36594 0.36818 0.38353 0.38860 0.40682 0.41658 0.42187 0.42948 0.43078 0.43447 0.45844 0.46309 0.47264 0.48046 0.48884 0.49926 0.51055 0.51752 0.53551 0.53873 0.54471 0.56265 0.56992 0.59058 0.60464 0.64527 0.69938 0.71434 0.76288 0.77701 0.80333 0.81178 0.82070 0.83699 0.84630 0.85599 0.87044 0.91551 0.92443 0.93181 0.93885 0.96303 0.97184 0.97689 0.99781 0.99884 1.01487 1.03547 1.05507 1.06986 1.08128 1.08656 1.08803 1.09877 1.11772 1.12811 1.14128 1.14320 1.16920 1.17356 1.18137 1.19760 1.20503 1.21839 1.24439 1.28568 1.32041 1.38994 1.39562 1.40560 1.45061 1.54847 1.67089 1.69177 22.38304 22.46153 22.49889 22.54636 22.56315 22.59036 22.63018 22.63493 22.65600 22.66447 22.67295 22.68442 22.69665 31.49313 41.54170 41.54543 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 O O N 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 H -0.229531 -0.224130 -0.178863 0.337625 -0.424783 -0.537287 -0.542135 -0.407280 -0.758892 0.161030 0.167136 -0.366355 -0.358130 -0.610591 -0.356803 -0.696320 0.211373 0.199951 0.240772 0.255443 0.256097 0.237680 0.205664 0.205465 0.220454 0.226462 0.209280 0.193848 0.188683 0.186980 0.192015 0.248629 0.250794 0.266574 0.194858 0.197274 0.216498 0.209234 0.211286 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.229531 -0.224130 -0.178863 0.337625 -0.013460 -0.041072 -0.048359 0.003849 -0.102696 0.161030 0.167136 0.016176 0.020864 0.155405 0.035328 -0.059303 0.00000 -6.04715112e-01 1.03569642e+00 2.12418555e-01 1.61460700e+02 -5.62571517e-01 1.47094878e+02 -1.14019420e+01 -4.23150872e+00 1.41401592e+02 -38.1756 -15.7949 -11.3833 0.0005 0.0008 0.0009 5.3000 22.8999 40.9839 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -35.6841 22.6320 40.9775 54.7218 82.4802 91.8460 99.4586 107.9888 119.1205 148.4033 185.7118 198.9671 223.0125 226.4703 252.2337 277.8944 305.7540 317.3499 342.8849 371.3304 394.1684 415.3507 439.6649 464.2219 507.5674 556.8216 580.6786 612.7946 620.8374 719.8647 721.6116 733.2542 778.4859 807.4028 866.9343 887.9160 892.7429 915.6859 925.9810 957.3114 966.2034 977.5052 1008.2441 1032.9668 1043.1966 1067.3277 1080.6481 1083.9346 1110.8104 1117.5782 1126.1795 1134.5865 1159.3064 1173.5075 1194.4076 1216.5582 1239.8706 1256.8237 1267.3446 1281.0391 1285.7867 1287.8011 1290.1878 1297.3462 1302.0915 1323.5884 1330.3634 1339.2198 1351.2861 1357.4068 1387.4034 1389.4481 1424.3779 1433.9584 1452.0922 1457.4115 1461.0998 1464.4953 1472.5986 1473.5765 1476.0051 1476.5052 1479.1168 1480.2096 1483.0823 1487.2833 1586.4422 1631.3574 2949.6969 2953.7529 2955.8422 2965.7106 2971.2901 2971.6575 2972.0683 2973.7928 2978.0961 2986.8668 2998.1009 3006.7227 3015.3632 3026.0499 3043.4701 3062.3286 3066.2130 3068.0435 3070.9230 3075.6666 3079.1721 3106.1321 3143.6639 1.5567 4.0279 6.2164 3.0862 3.1804 1.7651 2.1197 1.5411 2.4169 1.9664 2.6356 1.6447 2.2709 1.1558 2.1348 3.2400 2.4367 2.7756 3.2964 4.8011 3.2008 3.4753 3.5083 2.8558 4.2523 3.8062 3.3200 3.7043 4.4318 2.5088 1.2289 1.1570 1.2429 3.1152 1.2943 1.9605 1.9566 2.1898 2.1983 1.4818 1.7775 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