Gaussian 09 GINC-KIMIK2160 CBGUSER 000115380 EM64L-G09RevD.01 29-Aug-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 208.12929999999994 0 1 AuxInfo=1/0/N:16,11,9,10,7,8,12,13,15,14,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:8.3,9.3,10.3,15.1/rA:34OOO1NNCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s4;s4;s7;s8;s9s10;s6;s5s12;s3s6;s2s13s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s11;s11;s5;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15477.inp" -scrdir="/scratch/" chk=000115380.chk nprocshared=12 mem=21GB #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 000115380 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 16 16 16 6 33 15 34 14 5 7 8 13 29 12 14 16 9 17 18 10 19 20 11 21 22 11 23 24 27 28 13 25 26 15 15 30 31 32 1.4175 0.9726 1.3591 0.9726 1.2214 1.3898 1.4672 1.4674 1.3588 1.0165 1.5356 1.5105 1.5196 1.5302 1.0995 1.0952 1.53 1.0972 1.0988 1.5256 1.096 1.0975 1.5256 1.0975 1.0958 1.0955 1.097 1.5087 1.0966 1.096 1.339 1.4695 1.0954 1.096 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 15 5 5 7 4 4 13 1 1 1 12 12 14 4 4 4 9 9 17 4 4 4 10 10 19 7 7 7 11 11 21 8 8 8 11 11 23 9 9 9 10 10 27 6 6 6 13 13 25 5 5 12 3 3 6 2 2 13 6 6 6 30 30 31 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 33 34 7 8 8 13 29 29 12 14 16 14 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 11 23 24 23 24 24 10 27 28 27 28 28 13 25 26 25 26 26 12 15 15 6 15 15 13 14 14 30 31 32 31 32 32 108.5783 107.7513 108.1167 108.4098 111.4544 119.5436 117.3625 115.5879 109.9304 107.3492 110.4645 103.0586 113.2911 112.3758 110.6589 110.9627 112.9493 109.0736 106.1922 106.7848 110.6216 109.8183 111.3953 108.3945 109.2635 107.2422 111.3316 109.7851 109.5695 109.6033 109.4747 106.9756 111.293 109.5726 109.7641 109.4375 109.7139 106.9597 110.6395 110.079 109.4298 110.091 109.4304 107.0985 104.9561 111.7039 112.0024 109.1336 110.6813 108.3255 118.9263 127.6824 113.3881 125.7074 123.587 110.6813 128.1279 124.168 107.7025 110.7313 110.7516 111.761 106.7152 108.7794 107.9234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 34 34 7 7 8 8 5 5 5 8 8 8 5 5 5 7 7 7 4 4 29 29 1 1 1 14 14 14 16 16 16 1 1 12 12 16 16 1 1 1 12 12 12 14 14 14 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 6 6 25 25 26 26 5 5 12 12 3 3 6 6 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 15 15 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 12 14 16 13 14 13 29 13 29 9 17 18 9 17 18 10 19 20 10 19 20 12 15 12 15 13 25 26 13 25 26 13 25 26 3 15 3 15 3 15 30 31 32 30 31 32 30 31 32 11 21 22 11 21 22 11 21 22 11 23 24 11 23 24 11 23 24 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 5 15 5 15 5 15 2 14 2 14 2 13 2 13 48.3405 -63.0718 174.0897 1.8287 -178.6894 59.9854 -88.4776 -179.051 32.486 178.971 57.7428 -62.1282 59.9193 -61.3089 178.8202 -178.876 61.52 -57.1386 -59.9991 -179.603 61.7383 -146.5534 34.1469 2.4464 -176.8533 -109.7334 132.1365 10.4128 4.4535 -113.6766 124.5998 126.1424 8.0122 -113.7114 -66.3435 111.9097 177.612 -4.1348 55.3063 -126.4404 -62.077 56.1049 176.4758 61.7557 179.9376 -59.6915 178.0667 -63.7514 56.6195 -55.7618 -177.3129 65.4817 66.5771 -54.974 -172.1794 -178.6781 59.7708 -57.4346 55.9138 -65.2598 177.5645 176.371 55.1974 -61.9783 -67.07 171.7563 54.5807 51.9615 173.8662 -68.6896 173.6184 -64.4769 52.9673 -69.3373 52.5674 170.0116 -52.0377 -173.9353 68.6131 69.215 -52.6827 -170.1343 -173.7176 64.3848 -53.0669 176.9302 -3.6736 -63.2128 116.1834 55.9105 -124.6933 -0.0364 -179.5865 -179.3687 1.0813 0.7915 -179.6363 -177.5059 2.0663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8032 LenP2D= 26624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.25D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00343 0.00425 0.00631 0.00643 0.00654 0.01053 0.01115 0.01298 0.01478 0.01738 0.01977 0.02078 0.02344 0.02771 0.03389 0.04063 0.04329 0.04464 0.04600 0.04940 0.04961 0.05224 0.05458 0.05584 0.05709 0.05809 0.05865 0.06010 0.06109 0.06740 0.07832 0.07996 0.08054 0.08101 0.08321 0.08521 0.08754 0.08917 0.09076 0.09155 0.10782 0.12021 0.12323 0.13956 0.14692 0.14830 0.15746 0.15981 0.16174 0.16242 0.17820 0.18990 0.19213 0.20144 0.21416 0.22367 0.23864 0.24357 0.25614 0.27953 0.28155 0.28926 0.28974 0.29522 0.29624 0.30362 0.31106 0.32882 0.33671 0.33798 0.33901 0.33971 0.33998 0.34011 0.34072 0.34127 0.34135 0.34141 0.34156 0.34181 0.34213 0.34278 0.34357 0.34499 0.35957 0.41024 0.41140 0.44615 0.45575 0.49721 0.52362 0.53039 0.56683 0.73817 0.89856 RFO step: Lambda=-1.64737719D-08. 1 2 3 0.00166187 0.00000143 0.00000000 0.00000150 0.00000136 0.00000136 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 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 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 2.79263 1.88178 2.63072 1.92787 2.39800 2.72963 2.84052 2.82611 2.62818 1.94671 2.93056 2.94930 2.91000 2.91251 2.10987 2.08567 2.91437 2.08367 2.11082 2.92127 2.08969 2.09262 2.92258 2.09247 2.09001 2.08886 2.09674 2.86171 2.09118 2.09083 2.62897 2.75005 2.08723 2.08801 2.08952 1.85260 1.82374 1.94248 1.93148 1.96484 2.06042 2.04135 2.08453 1.88996 1.89006 1.91913 1.83730 1.99138 1.93194 1.92107 1.91700 1.87593 1.91948 1.93885 1.89079 1.91987 1.87558 1.92188 1.94442 1.91504 1.88648 1.93605 1.90020 1.90239 1.93580 1.91834 1.86953 1.94113 1.90180 1.89866 1.91579 1.93409 1.87072 1.92671 1.92542 1.91041 1.92400 1.91026 1.86601 1.80688 1.95985 1.89550 1.95593 1.95927 1.88607 2.12479 2.18153 1.97681 2.12775 2.27195 1.88314 2.20027 2.17297 1.90940 1.91808 1.91405 1.94359 1.89968 1.90227 1.88539 2.70962 0.72582 -1.38712 -0.02849 3.07378 1.65794 -1.02315 -2.42658 1.17551 -3.07529 1.09202 -0.96153 1.02781 -1.08807 3.14157 3.07388 0.95426 -1.09659 -1.02322 3.14035 1.08950 -2.91363 0.24066 -0.24419 2.91010 -2.14089 2.02906 -0.05565 -0.12241 -2.23566 1.96282 1.99915 -0.11409 -2.19880 -0.95512 2.16081 -2.97353 0.14241 1.14986 -2.01738 -0.95118 1.13646 -3.06085 1.17600 -3.01955 -0.93367 -3.03878 -0.95114 1.13473 -0.97908 -3.11392 1.13544 1.13531 -0.99953 -3.03336 -3.05473 1.09362 -0.94021 0.97566 -1.13852 3.11062 3.05362 0.93944 -1.09461 -1.14116 3.02785 0.99379 0.95057 3.08134 -1.15321 3.06457 -1.08785 0.96079 -1.15453 0.97625 3.02488 -0.94954 -3.08116 1.15433 1.15642 -0.97520 -3.02290 -3.06387 1.08770 -0.96000 -3.06330 0.06697 -0.94741 2.18286 1.17895 -1.97396 -0.02251 -3.12974 3.13084 0.02361 -0.09976 3.00813 3.07033 -0.10496 0.00002 0.00000 0.00003 0.00001 -0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00038 -0.00038 -0.00028 -0.00029 -0.00035 -0.00035 0.00017 0.00016 0.00015 0.00005 0.00005 0.00003 0.00014 0.00013 0.00012 0.00003 0.00007 0.00005 0.00005 0.00009 0.00007 0.00003 0.00007 0.00005 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00004 0.00005 0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00004 -0.00003 0.00000 -0.00002 -0.00001 -0.00005 -0.00002 -0.00004 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00008 -0.00028 -0.00017 -0.00036 -0.00014 -0.00033 -0.00012 -0.00010 0.00009 0.00010 0.00013 0.00012 0.00014 0.00012 0.00012 -0.00002 0.00002 0.00000 -0.00008 0.00004 -0.00006 0.00000 0.00015 0.00006 -0.00001 0.00002 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00005 0.00007 0.00000 0.00001 0.00001 -0.00001 0.00009 0.00003 0.00001 0.00002 -0.00033 -0.00027 -0.00042 -0.00025 -0.00005 0.00006 0.00006 0.00006 0.00010 -0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00005 -0.00001 0.00001 -0.00005 -0.00001 0.00001 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00008 -0.00001 -0.00002 0.00008 0.00001 0.00001 -0.00004 0.00002 0.00007 -0.00006 -0.00002 0.00008 -0.00011 0.00003 0.00006 0.00000 -0.00003 0.00002 0.00001 -0.00006 0.00085 0.00093 0.00080 -0.00032 -0.00036 -0.00204 0.00032 -0.00198 0.00038 0.00017 0.00014 0.00013 0.00011 0.00008 0.00007 -0.00010 -0.00013 -0.00014 -0.00003 -0.00006 -0.00007 0.00117 0.00149 -0.00121 -0.00089 0.00095 0.00101 0.00106 0.00081 0.00086 0.00091 0.00102 0.00107 0.00112 -0.00100 -0.00103 -0.00072 -0.00075 -0.00089 -0.00092 -0.00026 -0.00021 -0.00030 -0.00049 -0.00044 -0.00053 -0.00030 -0.00025 -0.00034 -0.00006 0.00000 -0.00004 -0.00002 0.00004 0.00000 -0.00005 0.00001 -0.00003 -0.00006 -0.00009 -0.00009 -0.00007 -0.00011 -0.00010 -0.00004 -0.00007 -0.00007 0.00000 -0.00001 0.00000 -0.00005 -0.00006 -0.00005 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00007 0.00006 0.00006 0.00004 0.00003 0.00003 -0.00037 -0.00066 -0.00046 -0.00075 -0.00041 -0.00070 -0.00014 -0.00010 0.00015 0.00020 0.00037 0.00033 0.00040 0.00036 2.79275 1.88176 2.63074 1.92787 2.39793 2.72968 2.84046 2.82611 2.62833 1.94677 2.93055 2.94932 2.90996 2.91251 2.10989 2.08568 2.91435 2.08367 2.11083 2.92127 2.08969 2.09261 2.92259 2.09247 2.09002 2.08887 2.09675 2.86170 2.09117 2.09083 2.62892 2.75012 2.08723 2.08802 2.08953 1.85259 1.82383 1.94251 1.93149 1.96486 2.06010 2.04108 2.08411 1.88972 1.89001 1.91919 1.83735 1.99144 1.93204 1.92105 1.91704 1.87594 1.91949 1.93883 1.89077 1.91984 1.87556 1.92189 1.94447 1.91502 1.88649 1.93601 1.90019 1.90240 1.93579 1.91837 1.86956 1.94115 1.90182 1.89866 1.91580 1.93406 1.87070 1.92674 1.92543 1.91040 1.92398 1.91025 1.86602 1.80692 1.95976 1.89549 1.95591 1.95935 1.88607 2.12480 2.18150 1.97683 2.12782 2.27189 1.88312 2.20035 2.17286 1.90943 1.91813 1.91405 1.94356 1.89970 1.90228 1.88532 2.71047 0.72675 -1.38631 -0.02880 3.07342 1.65590 -1.02284 -2.42856 1.17589 -3.07513 1.09216 -0.96139 1.02791 -1.08798 -3.14154 3.07377 0.95413 -1.09673 -1.02325 3.14029 1.08944 -2.91247 0.24215 -0.24540 2.90921 -2.13993 2.03006 -0.05460 -0.12160 -2.23479 1.96373 2.00016 -0.11303 -2.19769 -0.95612 2.15979 -2.97425 0.14166 1.14897 -2.01831 -0.95144 1.13626 -3.06115 1.17551 -3.01998 -0.93420 -3.03908 -0.95139 1.13439 -0.97913 -3.11392 1.13540 1.13530 -0.99949 -3.03336 -3.05477 1.09362 -0.94024 0.97560 -1.13861 3.11053 3.05355 0.93934 -1.09471 -1.14120 3.02778 0.99373 0.95056 3.08134 -1.15321 3.06451 -1.08790 0.96074 -1.15454 0.97624 3.02488 -0.94951 -3.08113 1.15435 1.15648 -0.97514 -3.02284 -3.06382 1.08774 -0.95996 -3.06367 0.06631 -0.94788 2.18211 1.17854 -1.97466 -0.02265 -3.12984 3.13099 0.02380 -0.09940 3.00846 3.07073 -0.10460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.005981 0.001662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.079067e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 16 16 16 6 33 15 34 14 5 7 8 13 29 12 14 16 9 17 18 10 19 20 11 21 22 11 23 24 27 28 13 25 26 15 15 30 31 32 1.4778 0.9958 1.3921 1.0202 1.269 1.4445 1.5031 1.4955 1.3908 1.0302 1.5508 1.5607 1.5399 1.5412 1.1165 1.1037 1.5422 1.1026 1.117 1.5459 1.1058 1.1074 1.5466 1.1073 1.106 1.1054 1.1095 1.5144 1.1066 1.1064 1.3912 1.4553 1.1045 1.1049 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 15 5 5 7 4 4 13 1 1 1 12 12 14 4 4 4 9 9 17 4 4 4 10 10 19 7 7 7 11 11 21 8 8 8 11 11 23 9 9 9 10 10 27 6 6 6 13 13 25 5 5 12 3 3 6 2 2 13 6 6 6 30 30 31 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 33 34 7 8 8 13 29 29 12 14 16 14 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 11 23 24 23 24 24 10 27 28 27 28 28 13 25 26 25 26 26 12 15 15 6 15 15 13 14 14 30 31 32 31 32 32 106.146 104.4928 111.2958 110.6655 112.5769 118.0534 116.9609 119.4348 108.287 108.2923 109.958 105.2693 114.0975 110.6918 110.0691 109.836 107.4827 109.9784 111.088 108.3343 110.0004 107.4626 110.1158 111.4069 109.7235 108.0873 110.9275 108.8734 108.9989 110.9133 109.9129 107.1164 111.2187 108.9653 108.7849 109.7667 110.8154 107.1841 110.3925 110.3186 109.4586 110.2368 109.4497 106.9143 103.5268 112.2911 108.6042 112.0665 112.2579 108.0636 121.7413 124.9926 113.2627 121.9109 130.1733 107.8958 126.0663 124.5019 109.4005 109.8976 109.6671 111.3592 108.8439 108.9921 108.0246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 34 34 7 7 8 8 5 5 5 8 8 8 5 5 5 7 7 7 4 4 29 29 1 1 1 14 14 14 16 16 16 1 1 12 12 16 16 1 1 1 12 12 12 14 14 14 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 6 6 25 25 26 26 5 5 12 12 3 3 6 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 6 6 6 15 15 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 12 14 16 13 14 13 29 13 29 9 17 18 9 17 18 10 19 20 10 19 20 12 15 12 15 13 25 26 13 25 26 13 25 26 3 15 3 15 3 15 30 31 32 30 31 32 30 31 32 11 21 22 11 21 22 11 21 22 11 23 24 11 23 24 11 23 24 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 5 15 5 15 5 15 2 14 2 14 2 13 2 155.25 41.5862 -79.4759 -1.6321 176.1147 94.9931 -58.6224 -139.0327 67.3519 -176.2012 62.5681 -55.0914 58.889 -62.3416 -180.0011 176.1201 54.675 -62.8301 -58.626 179.9289 62.4238 -166.9389 13.7887 -13.9912 166.7364 -122.6637 116.2564 -3.1887 -7.0138 -128.0936 112.4612 114.5427 -6.5371 -125.9822 -54.7245 123.8056 -170.3707 8.1593 65.8824 -115.5876 -54.4984 65.1145 -175.3739 67.3798 -173.0073 -53.4956 -174.1091 -54.4963 65.0154 -56.0969 -178.4145 65.0559 65.0487 -57.2689 -173.7985 -175.0229 62.6595 -53.8701 55.9012 -65.2321 178.2251 174.9594 53.8261 -62.7166 -65.3837 173.483 56.9402 54.4635 176.5478 -66.0741 175.5867 -62.3289 55.0492 -66.1495 55.9348 173.313 -54.4049 -176.5373 66.138 66.2578 -55.8747 -173.1994 -175.5466 62.3209 -55.0038 -175.514 3.8372 -54.2827 125.0685 67.5491 -113.0997 -1.2896 -179.321 179.3839 1.3525 -5.7161 172.3531 175.917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13228 0.85947 0.94379 0.90836 1.12886 1.34295 0.99682 0.33719 0.52028 0.24882 1.13223 0.85948 0.94750 0.88156 1.06314 1.15665 1.26653 0.22947 0.36953 0.46605 1.13246 0.85920 0.97575 0.83667 1.24153 1.13530 1.02083 0.35896 0.26088 0.34467 1.15944 0.83068 0.84216 0.78890 0.86653 1.08966 1.04342 0.04505 0.24732 0.13576 1.15910 0.83106 0.82594 0.72841 0.92487 0.95687 1.24317 0.04460 0.13606 0.48722 1.17434 0.81391 0.74519 0.44057 0.91181 0.90185 0.74635 0.04973 -0.03908 -0.05116 1.17427 0.81412 0.73109 0.62140 0.94110 0.93006 0.79019 0.15560 0.20286 0.05312 1.17427 0.81415 0.73432 0.62159 0.82742 0.87870 0.95414 0.06331 0.14802 0.22162 1.17423 0.81421 0.72371 0.61330 0.85529 0.89858 0.93099 0.04591 0.15508 0.20231 1.17424 0.81423 0.72454 0.61007 0.88250 0.90879 0.89258 0.11542 0.16385 0.11636 1.17424 0.81427 0.72461 0.59659 0.89562 0.91019 0.87605 0.14949 0.17835 0.09654 1.17421 0.81411 0.72391 0.64952 0.87648 0.90312 0.92861 0.11792 0.16443 0.31537 1.17423 0.81403 0.75676 0.22588 0.85104 0.93992 0.83707 -0.07431 0.05550 0.15663 1.17450 0.81378 0.78872 0.30158 0.88519 0.89231 0.75139 0.14366 0.03790 0.20154 1.17421 0.81399 0.75836 0.25924 0.90577 0.85335 0.86265 0.15139 0.14942 0.19694 1.17418 0.81426 0.72704 0.69590 0.88886 0.93304 0.91776 0.16938 0.23897 0.20546 0.51834 0.28635 0.51882 0.20991 0.51724 0.22976 0.51883 0.29168 0.51692 0.27155 0.51538 0.26397 0.51571 0.26153 0.51717 0.27325 0.51546 0.22747 0.51473 0.23655 0.51903 0.24991 0.51834 0.28236 0.50326 0.22331 0.51277 0.25954 0.50882 0.22655 0.51190 0.26732 0.49929 0.16398 0.48326 0.14415 -7.8890 -5.8607 -0.8032 9.8605 -101.7230 -101.1332 -95.6467 -10.3287 4.1328 -4.2594 -2.2221 -1.6322 3.8542 -10.3287 4.1328 -4.2594 -73.5341 -19.2630 2.0639 -22.7160 -29.0575 30.1436 -7.2667 6.5249 -2.0157 -6.9342 -4551.3444 -746.9950 -503.0661 -62.2290 73.8284 -14.9443 -7.0531 -2.7034 1.8626 -914.1408 -881.8521 -210.4340 -27.7575 -15.8797 15.2407 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 0 208.12929999999994 AuxInfo=1/0/N:16,11,9,10,7,8,12,13,15,14,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:8.3,9.3,10.3,15.1/rA:34OOO1NNCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s4;s4;s7;s8;s9s10;s6;s5s12;s3s6;s2s13s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s11;s11;s5;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.753391 0.000000 2.940756 3.069371 0.000000 5.753604 2.720302 5.321683 0.000000 4.723802 3.008470 4.861063 1.444460 0.000000 1.477797 3.786552 2.477870 4.812131 3.746139 0.000000 6.115140 3.469429 5.904567 1.503138 2.433720 5.491701 0.000000 7.044454 3.792443 6.538370 1.495511 2.418209 5.968665 2.494407 0.000000 7.379944 3.989650 6.715412 2.494952 3.785667 6.745557 1.541234 2.954477 0.000000 8.181861 4.280568 7.291590 2.488510 3.774908 7.148078 2.948326 1.542217 2.539231 0.000000 8.483145 4.805540 7.753857 2.934611 4.297955 7.667442 2.543058 2.548878 1.545869 1.546560 0.000000 2.454998 3.771266 3.680370 3.834108 2.538407 1.550786 4.514821 4.907423 5.925500 6.236166 6.726811 0.000000 3.460835 2.480679 3.559452 2.431107 1.390773 2.407655 3.280269 3.599388 4.575907 4.814790 5.337517 1.514354 0.000000 2.463225 2.520091 1.268968 4.307104 3.667465 1.560703 4.983665 5.526041 5.979666 6.449042 6.952739 2.472963 2.323404 0.000000 3.486855 1.392117 2.471979 2.885627 2.467551 2.439146 3.684616 4.102015 4.653086 4.997871 5.528858 2.427509 1.391194 1.455265 0.000000 2.471581 4.727601 3.109881 5.855901 4.737990 1.539908 6.759993 6.795565 7.989117 8.022131 8.753863 2.593512 3.504704 2.550589 3.497001 0.000000 6.514126 4.473051 6.727683 2.155215 2.720970 5.966600 1.116498 2.774202 2.190396 3.367044 2.834178 4.783289 3.771420 5.714459 4.477266 7.222112 0.000000 5.345787 3.235099 5.242217 2.115263 2.619972 4.923294 1.103689 3.424193 2.194904 3.937414 3.508623 4.112095 3.020981 4.397183 3.287183 6.317353 1.799984 0.000000 7.019195 3.801681 6.390937 2.107611 2.597429 5.788319 3.424785 1.102632 3.943092 2.198989 3.514684 4.814538 3.585164 5.384979 4.039953 6.384571 3.758837 4.213493 0.000000 7.426670 4.739139 7.312497 2.152502 2.709522 6.426541 2.777470 1.117000 3.376103 2.188345 2.840129 5.171349 4.064701 6.212519 4.841395 7.258756 2.589049 3.762606 1.796733 0.000000 7.850366 4.845362 7.355307 3.445689 4.591558 7.393346 2.168145 3.950989 1.105816 3.507465 2.198393 6.573974 5.337186 6.669831 5.440010 8.730146 2.491761 2.537203 4.985916 4.187615 0.000000 7.248256 3.420891 6.174137 2.772598 4.078665 6.595924 2.170921 3.376780 1.107364 2.833011 2.186788 6.011800 4.597539 5.607315 4.339759 7.810202 3.097555 2.483938 4.180283 4.067543 1.780416 0.000000 8.107656 3.775510 6.830785 2.768364 4.070502 7.031352 3.373131 2.171289 2.831899 1.107289 2.185459 6.337086 4.850485 6.133733 4.729128 7.848690 4.061283 4.176542 2.488426 3.095829 3.852609 2.676652 0.000000 9.115153 5.255834 8.245500 3.438060 4.576842 8.017942 3.943687 2.167981 3.506683 1.105984 2.197887 7.051251 5.687658 7.384275 5.943400 8.783284 4.175923 4.979601 2.541355 2.485537 4.362170 3.853856 1.781267 0.000000 3.195920 4.492410 4.481268 4.256951 2.849444 2.220673 5.113463 5.055188 6.544538 6.499113 7.146549 1.106604 2.185627 3.299882 3.215515 2.630715 5.252079 4.898338 4.797242 5.195555 7.252698 6.714527 6.670653 7.183013 0.000000 2.394818 4.423371 4.260723 4.192921 2.936867 2.173450 4.531948 5.348096 6.009123 6.657705 6.926157 1.106418 2.187855 3.151354 3.142244 3.349805 4.631397 4.000894 5.444826 5.462830 6.494283 6.205672 6.870600 7.503299 1.791094 0.000000 9.375961 5.435724 8.422095 3.928333 5.335050 8.570669 3.503913 3.507824 2.190499 2.190063 1.105379 7.722860 6.294665 7.730866 6.329207 9.651953 3.848811 4.354686 4.358966 3.852540 2.559298 2.504213 2.500901 2.557277 8.177491 7.942031 0.000000 8.874876 5.623129 8.472251 3.370058 4.545064 8.107502 2.833091 2.840096 2.182562 2.183053 1.109550 7.005617 5.736183 7.573701 6.157762 9.206481 2.670365 3.853566 3.860401 2.678424 2.502086 3.098123 3.097081 2.500870 7.341314 7.093901 1.779501 0.000000 5.007302 4.018731 5.644832 2.120605 1.030154 4.176806 2.739403 2.785992 4.186885 4.216582 4.610236 2.734451 2.098483 4.409915 3.369934 5.139601 2.593345 2.980379 3.053175 2.647343 4.857805 4.695718 4.725820 4.901942 2.838348 2.855892 5.701956 4.610588 0.000000 2.681436 5.692198 4.093565 6.507450 5.252029 2.179223 7.358166 7.409048 8.687138 8.733125 9.438958 2.906726 4.128353 3.509203 4.389927 1.104517 7.682487 6.915506 7.009422 7.735159 9.384925 8.611691 8.663522 9.459146 2.685643 3.433906 10.390375 9.791172 5.458062 0.000000 2.762911 5.038438 2.818046 6.582599 5.594947 2.176574 7.453196 7.567971 8.582098 8.686541 9.409177 3.533741 4.287136 2.741775 3.954777 1.104930 8.015514 6.938095 7.148150 8.128339 9.311643 8.278804 8.395683 9.477968 3.714474 4.227129 10.243218 9.949026 6.094536 1.796995 0.000000 3.439395 4.551498 3.510252 5.575159 4.506152 2.198695 6.675650 6.314977 7.849017 7.541438 8.438488 2.822195 3.432216 2.853512 3.454296 1.105727 7.153042 6.402029 5.754078 6.806751 8.690069 7.674011 7.344625 8.210163 2.600750 3.787728 9.323849 8.904678 4.959825 1.799306 1.788738 0.000000 0.995797 4.827689 2.468047 6.241801 5.360268 1.998487 6.580854 7.570887 7.719153 8.595718 8.883063 3.265687 4.031486 2.455304 3.715071 2.775633 7.098017 5.751960 7.536001 8.059355 8.176782 7.453816 8.406959 9.562968 4.042731 3.315103 9.705302 9.368500 5.769621 3.152379 2.668678 3.765858 0.000000 5.326843 1.020183 4.022662 1.819771 2.484743 4.333079 2.662193 2.829713 3.140562 3.287527 3.830491 3.948093 2.470427 3.299557 1.920835 5.315541 3.668250 2.705619 2.981976 3.798032 4.092490 2.706839 2.886964 4.287241 4.574833 4.530570 4.520425 4.629486 3.476612 6.197526 5.778230 5.055128 5.544138 0.000000 1.2705568 0.2565281 0.2452741 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7952 LenP2D= 26231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.13D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -763.710996610200 -763.180380563875 0.530616046325 -763.808162960263 -0.627782396388 -763.909231771140 -0.101068810877 -764.076692150788 -0.167460379648 -764.089948495956 -0.013256345168 -764.092381272592 -0.002432776637 -764.092641480602 -0.000260208010 -764.092667715560 -0.000026234958 -764.092672835862 -0.000005120302 -764.092813991322 -0.000141155460 -764.092814156395 -0.000000165073 -764.092814197312 -0.000000040918 -764.092814276535 -0.000000079222 -764.092814296208 -0.000000019674 -764.092814298060 -0.000000001851 -764.092814298125 -0.000000000065 -764.092814298118 0.000000000007 -764.092814298 18 7.618582853252e+02 -4.166691592499e+03 1.449634688304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190330453. IVT= 137394 IEndB= 137394 NGot= 2818572288 MDV= 2632064424 LenX= 2632064424 LenY= 2632025567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.10376967e+00 -2.30578053e+00 -3.16003004e-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 8 8 8 7 7 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 0.028843121 -0.006244820 -0.030219459 0.007419121 0.025302749 0.004001458 0.042189687 0.048987392 0.001713326 -0.013745839 0.017437257 0.001233025 0.017540386 -0.028026151 0.017145426 -0.008615927 -0.015166117 0.023256729 -0.015680045 0.019107674 -0.021411398 -0.014558071 0.009512808 0.015424248 -0.002885452 0.001462374 -0.001171118 -0.002790649 0.000451613 0.000696601 -0.003327204 0.001071567 -0.001798157 -0.007806319 -0.006802409 0.011203336 0.003828112 -0.032404873 -0.003523865 -0.037176706 0.000940357 0.015930637 0.027009217 0.006321379 -0.008161549 0.008858112 0.000603065 -0.007124577 -0.000371925 -0.011262073 -0.005182154 0.008880641 -0.000615632 0.006589767 0.004996902 -0.001034428 0.004428065 0.001921814 -0.010417991 -0.009456463 0.002240383 0.002020821 -0.006153112 0.001694308 0.005144666 0.003664970 0.001316850 0.003900441 0.004565683 -0.004109093 -0.004960618 0.003015526 0.002190313 -0.007558920 0.002293519 0.000838629 -0.005225130 -0.006145283 -0.005797352 0.003148318 -0.001248810 -0.001414207 -0.006001888 -0.005148588 -0.005420219 -0.012076219 -0.005839366 -0.000060871 -0.006542219 -0.002327941 0.001774465 0.005803351 -0.000647381 -0.002924279 0.000097716 0.004864908 -0.011449246 0.006721287 -0.009798387 -0.023408658 -0.003695347 0.005330385 0.048987392 0.012946520 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.135605487617 -764.135642695702 -0.000037208086 -764.135641593161 0.000001102541 -764.135642884213 -0.000001291052 -764.135642937115 -0.000000052902 -764.135642950171 -0.000000013056 -764.135642951669 -0.000000001497 -764.135642951759 -0.000000000090 -764.135642951780 -0.000000000022 -764.135642952 9 7.605018838395e+02 -4.116404341264e+03 1.425572842521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190330453. IVT= 137394 IEndB= 137394 NGot= 2818572288 MDV= 2632064424 LenX= 2632064424 LenY= 2632025567 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.758893 -18.746124 -18.728944 -14.070666 -14.067059 -9.959368 -9.958866 -9.955661 -9.950670 -9.950154 -9.946594 -9.918464 -9.917647 -9.915486 -9.913481 -9.879265 -0.957174 -0.935102 -0.926728 -0.903601 -0.818972 -0.760453 -0.722795 -0.711927 -0.664675 -0.633030 -0.604093 -0.592056 -0.583454 -0.540141 -0.518739 -0.506205 -0.487820 -0.465509 -0.443896 -0.438007 -0.428618 -0.416487 -0.402938 -0.399866 -0.396855 -0.385090 -0.373418 -0.369254 -0.355014 -0.350968 -0.337770 -0.333571 -0.329864 -0.312080 -0.308896 -0.306123 -0.304903 -0.297521 -0.289320 -0.272517 -0.266308 -0.229734 -0.215469 -0.178749 -0.166334 -0.061075 0.026055 0.039062 0.044318 0.066014 0.074182 0.078597 0.080690 0.087495 0.099906 0.106232 0.109320 0.114622 0.129781 0.132475 0.134530 0.138375 0.144119 0.148422 0.160484 0.161783 0.172805 0.174787 0.176080 0.183638 0.185957 0.187114 0.193596 0.197264 0.204447 0.207617 0.223045 0.229920 0.250375 0.263209 0.265370 0.272447 0.277710 0.280321 0.288008 0.301939 0.308708 0.314912 0.319532 0.327063 0.335409 0.342686 0.352435 0.369457 0.390607 0.396130 0.403831 0.410427 0.419896 0.431729 0.441696 0.444701 0.455241 0.458741 0.464427 0.475039 0.487858 0.496912 0.512326 0.515304 0.548727 0.562757 0.574356 0.590834 0.604735 0.630797 0.644497 0.684738 0.692297 0.738814 0.751979 0.780323 0.789561 0.806727 0.819951 0.827399 0.838257 0.852825 0.877397 0.885894 0.913877 0.928048 0.936158 0.952139 0.960112 0.961702 0.967850 0.995499 0.999512 1.038615 1.048336 1.073484 1.078873 1.091001 1.097097 1.104129 1.108941 1.116380 1.122310 1.143134 1.157205 1.169640 1.191417 1.208732 1.254609 1.259802 1.349086 1.408418 1.438990 1.452967 1.552659 1.715855 1.737385 1.790445 22.332279 22.467538 22.550639 22.551897 22.568394 22.580848 22.638602 22.649130 22.650010 22.672427 22.707068 31.470215 31.516613 41.538606 41.567578 41.585952 29.116509 29.118259 29.117475 22.049862 22.046577 15.955640 15.954755 15.960035 15.957852 15.957724 15.954579 15.957693 15.957640 15.958378 15.955439 15.955808 2.110139 2.286153 2.491953 2.704813 1.732928 1.551476 1.628414 1.449418 1.637322 1.598683 1.549537 1.438139 1.583446 1.443666 1.515681 1.318968 1.650068 1.719475 1.201131 1.146366 1.423730 1.240527 1.186473 1.268635 1.231161 1.491694 1.336622 1.241292 1.369164 1.459229 1.980590 1.142567 1.316537 1.362583 1.290993 1.503036 1.358166 1.880266 1.826731 1.892005 2.159952 1.960031 2.287672 2.324835 1.984451 2.024771 1.597242 1.857166 1.995500 1.544516 1.566930 1.390157 1.118158 1.145873 1.192063 1.046294 1.175278 1.719530 1.301477 1.477238 1.479969 1.384207 1.599219 1.790204 1.406624 1.326272 1.271375 1.203930 1.378109 1.623447 1.528840 1.507195 1.386540 1.139940 1.594221 1.342099 1.574459 1.755501 1.590676 1.311304 1.727249 1.732556 1.966919 1.527769 1.567483 1.573867 1.895683 1.554293 1.861987 1.902133 1.505942 1.479581 1.960763 2.299311 1.840034 2.252634 2.019969 2.393547 2.424479 2.007753 2.260844 2.195446 2.320952 1.814450 2.162796 2.798872 2.211365 1.953520 2.096949 2.424352 1.968556 1.996783 2.589284 2.199603 2.293447 1.881374 2.339858 2.183719 2.490955 2.493470 2.437995 2.753754 2.488384 2.734952 2.702636 2.680159 2.769164 2.698924 2.560851 2.720005 2.771647 3.038738 2.976312 2.944086 2.988663 2.841818 2.925936 2.937968 2.884016 2.729967 2.740445 2.613752 2.715484 2.651237 2.697574 2.665067 2.707748 2.625215 2.652267 2.752569 2.821156 2.739251 2.793909 2.718245 2.940830 3.007389 2.708757 2.833459 3.502354 3.679414 3.973434 5.098275 5.154115 5.168839 57.414092 57.412925 57.413202 57.413858 57.409599 57.398661 57.387781 57.371185 57.390524 57.384003 57.388734 80.086828 80.052811 105.847515 105.844663 105.841492 7.605018838395D+02 PT7203.700S 2017-08-29T03:56:26.000+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 O O O N N 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 -0.418833 -0.372138 -0.166251 -0.048921 -0.337296 0.306477 -0.413796 -0.437543 -0.413623 -0.402571 -0.415963 -0.667681 0.263255 0.009436 -0.125320 -0.764850 0.195306 0.271276 0.252998 0.189497 0.211528 0.220649 0.222762 0.209578 0.257075 0.248713 0.231065 0.199305 0.273432 0.227697 0.264633 0.220777 0.336730 0.372594 0.00000 -9.95937 -9.95887 -9.95566 -9.95067 -9.95015 -9.94659 -9.91846 -9.91765 -9.91549 -9.91348 -9.87926 -0.95717 -0.93510 -0.92673 -0.90360 -0.81897 -0.76045 -0.72280 -0.71193 -0.66467 -0.63303 -0.60409 -0.59206 -0.58345 -0.54014 -0.51874 -0.50621 -0.48782 -0.46551 -0.44390 -0.43801 -0.42862 -0.41649 -0.40294 -0.39987 -0.39686 -0.38509 -0.37342 -0.36925 -0.35501 -0.35097 -0.33777 -0.33357 -0.32986 -0.31208 -0.30890 -0.30612 -0.30490 -0.29752 -0.28932 -0.27252 -0.26631 -0.22973 -0.21547 -0.17875 -0.16633 -0.06107 0.02606 0.03906 0.04432 0.06601 0.07418 0.07860 0.08069 0.08749 0.09991 0.10623 0.10932 0.11462 0.12978 0.13247 0.13453 0.13838 0.14412 0.14842 0.16048 0.16178 0.17280 0.17479 0.17608 0.18364 0.18596 0.18711 0.19360 0.19726 0.20445 0.20762 0.22304 0.22992 0.25038 0.26321 0.26537 0.27245 0.27771 0.28032 0.28801 0.30194 0.30871 0.31491 0.31953 0.32706 0.33541 0.34269 0.35244 0.36946 0.39061 0.39613 0.40383 0.41043 0.41990 0.43173 0.44170 0.44470 0.45524 0.45874 0.46443 0.47504 0.48786 0.49691 0.51233 0.51530 0.54873 0.56276 0.57436 0.59083 0.60473 0.63080 0.64450 0.68474 0.69230 0.73881 0.75198 0.78032 0.78956 0.80673 0.81995 0.82740 0.83826 0.85282 0.87740 0.88589 0.91388 0.92805 0.93616 0.95214 0.96011 0.96170 0.96785 0.99550 0.99951 1.03862 1.04834 1.07348 1.07887 1.09100 1.09710 1.10413 1.10894 1.11638 1.12231 1.14313 1.15720 1.16964 1.19142 1.20873 1.25461 1.25980 1.34909 1.40842 1.43899 1.45297 1.55266 1.71585 1.73738 1.79045 22.33228 22.46754 22.55064 22.55190 22.56839 22.58085 22.63860 22.64913 22.65001 22.67243 22.70707 31.47021 31.51661 41.53861 41.56758 41.58595 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75889 -18.74612 -18.72894 -14.07067 -14.06706 -9.95937 -9.95887 -9.95566 -9.95067 -9.95015 -9.94659 -9.91846 -9.91765 -9.91549 -9.91348 -9.87926 -0.95717 -0.93510 -0.92673 -0.90360 -0.81897 -0.76045 -0.72280 -0.71193 -0.66467 -0.63303 -0.60409 -0.59206 -0.58345 -0.54014 -0.51874 -0.50621 -0.48782 -0.46551 -0.44390 -0.43801 -0.42862 -0.41649 -0.40294 -0.39987 -0.39686 -0.38509 -0.37342 -0.36925 -0.35501 -0.35097 -0.33777 -0.33357 -0.32986 -0.31208 -0.30890 -0.30612 -0.30490 -0.29752 -0.28932 -0.27252 -0.26631 -0.22973 -0.21547 -0.17875 -0.16633 -0.06107 0.02606 0.03906 0.04432 0.06601 0.07418 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13237 0.85943 0.94582 0.92463 1.20446 1.12612 1.10032 0.41509 0.37039 0.39387 1.13232 0.85941 0.94846 0.90219 1.02158 1.15221 1.27742 0.21074 0.39058 0.51052 1.13254 0.85915 0.97635 0.86023 1.23401 1.12325 1.00754 0.37812 0.28438 0.37294 1.15954 0.83071 0.83582 0.81647 0.89191 1.07983 0.98340 0.12368 0.31759 0.12676 1.15919 0.83106 0.82244 0.76538 0.90384 0.96166 1.20961 0.07765 0.17395 0.44664 1.17449 0.81392 0.74283 0.49479 0.84526 0.88630 0.76786 0.03462 -0.00994 0.01637 1.17437 0.81415 0.73415 0.62473 0.91726 0.91458 0.78840 0.14909 0.18836 0.07589 1.17436 0.81416 0.73506 0.62228 0.84456 0.89185 0.88556 0.08915 0.14308 0.17180 1.17428 0.81424 0.72349 0.62888 0.86243 0.88901 0.91359 0.07031 0.14543 0.17552 1.17428 0.81424 0.72348 0.62727 0.88151 0.89511 0.88703 0.11389 0.15326 0.12490 1.17429 0.81430 0.72326 0.61638 0.88533 0.91375 0.85832 0.14760 0.19327 0.07244 1.17423 0.81415 0.72287 0.67102 0.84991 0.90169 0.94228 0.10261 0.16376 0.25169 1.17438 0.81411 0.76295 0.28331 0.83358 0.91499 0.81587 -0.11077 0.03493 0.19681 1.17457 0.81384 0.78611 0.31595 0.89854 0.87048 0.71761 0.11709 0.05107 0.20641 1.17432 0.81403 0.75955 0.30911 0.87402 0.84203 0.86049 0.08731 0.13008 0.21572 1.17425 0.81428 0.72706 0.68826 0.89925 0.92582 0.88791 0.20795 0.23254 0.17179 0.51183 0.29290 0.51409 0.22811 0.51401 0.23407 0.51194 0.29739 0.51209 0.27442 0.51082 0.26578 0.51140 0.26824 0.51240 0.27668 0.51099 0.24761 0.50494 0.23063 0.51425 0.25697 0.51279 0.29289 0.49352 0.23192 0.50851 0.26022 0.50764 0.24999 0.50895 0.27439 0.47832 0.16522 0.45621 0.16210 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 O O O N N 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 -0.472488 -0.405410 -0.228493 -0.165707 -0.351422 0.233507 -0.380974 -0.371866 -0.397178 -0.394965 -0.398940 -0.594215 0.279831 0.048331 -0.066645 -0.729109 0.195268 0.257797 0.251919 0.190676 0.213485 0.223403 0.220360 0.210918 0.241402 0.264424 0.228774 0.194317 0.274554 0.231272 0.242364 0.216666 0.356452 0.381692 0.00000 -2.92885421e+00 -2.14760481e+00 -2.88870064e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4444 -5.4587 -0.7342 9.2604 -91.3461 -101.2355 -96.4633 -5.2677 4.1607 -3.7474 5.0022 -4.8872 -0.1151 -5.2677 4.1607 -3.7474 -46.4811 -12.9391 31.1775 -19.9683 2.2418 21.9243 -10.2099 10.1916 0.0175 -13.4746 -4730.2596 -744.2929 -526.5257 100.4822 -4.6463 45.8400 4.6688 -9.1327 -9.0609 -967.1613 -904.1168 -208.5814 -59.9635 -12.8727 53.0530 0 -764.135643 8.346E-9 1.207E-5 3.719037,-3.6334937,-0.0855432,-3.916415,3.0933484,-2.7860926 C01 [X(C11H18N2O3)] -2.9288542 -2.1476048 -0.2888701 @ -0.000000374 -0.000008022 -0.000022139 -0.000004823 0.000021122 -0.000001080 -0.000016012 -0.000030301 0.000003156 0.000023622 -0.000019612 -0.000030946 -0.000041421 0.000016160 0.000018290 -0.000003003 -0.000002072 0.000039571 0.000007544 -0.000007830 0.000014581 -0.000016758 0.000004401 0.000012437 0.000009257 0.000010718 -0.000009126 0.000003168 0.000003056 -0.000003886 0.000001518 -0.000003925 -0.000007919 -0.000005139 -0.000000664 -0.000004635 0.000021478 0.000010545 -0.000010247 0.000017433 0.000039326 -0.000004009 0.000009231 -0.000033978 0.000000504 0.000002107 -0.000013668 0.000003904 0.000002447 -0.000003408 -0.000006714 0.000003965 -0.000003420 -0.000003285 -0.000000774 0.000005707 -0.000002351 -0.000003280 0.000004927 -0.000001806 0.000003787 -0.000005844 -0.000007414 0.000001469 -0.000000411 -0.000007680 -0.000003220 0.000005669 -0.000003926 -0.000004745 0.000007678 -0.000004721 0.000000503 -0.000000382 0.000010864 0.000004862 -0.000008487 0.000006626 0.000002063 0.000005080 -0.000009703 0.000002065 0.000002096 -0.000006949 0.000002227 0.000002907 0.000002149 -0.000003235 -0.000001918 0.000010523 -0.000002535 0.000000093 0.000004662 -0.000005492 0.000005713 0.000010242 0.000003651 -0.000007491 0.000010102 -0.000011581 0.000006236 0.000000927 208.12929999999994 AuxInfo=1/0/N:16,11,9,10,7,8,12,13,15,14,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:8.3,9.3,10.3,15.1/rA:34OOO1NNCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s4;s4;s7;s8;s9s10;s6;s5s12;s3s6;s2s13s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s11;s11;s5;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000115380 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:16,11,9,10,7,8,12,13,15,14,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:8.3,9.3,10.3,15.1/rA:34OOO1NNCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s4;s4;s7;s8;s9s10;s6;s5s12;s3s6;s2s13s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s11;s11;s5;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19137.inp" -scrdir="/scratch/" chk=000115380-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000115380 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 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| 0.000140 0.000039 0.079716 0.029663 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.668013e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1166.1939690016 196 456 196 61 61 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 34 34 34 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 0 208.12929999999994 AuxInfo=1/0/N:16,11,9,10,7,8,12,13,15,14,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:8.3,9.3,10.3,15.1/rA:34OOO1NNCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s4;s4;s7;s8;s9s10;s6;s5s12;s3s6;s2s13s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s11;s11;s5;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.753392 0.000000 2.940756 3.069371 0.000000 5.753605 2.720302 5.321683 0.000000 4.723802 3.008470 4.861063 1.444461 0.000000 1.477796 3.786552 2.477869 4.812132 3.746140 0.000000 6.115141 3.469429 5.904568 1.503138 2.433721 5.491701 0.000000 7.044455 3.792442 6.538370 1.495510 2.418210 5.968665 2.494407 0.000000 7.379944 3.989650 6.715412 2.494951 3.785667 6.745557 1.541234 2.954477 0.000000 8.181861 4.280568 7.291590 2.488509 3.774908 7.148078 2.948325 1.542216 2.539230 0.000000 8.483145 4.805540 7.753856 2.934610 4.297955 7.667442 2.543057 2.548877 1.545869 1.546560 0.000000 2.454998 3.771266 3.680370 3.834109 2.538407 1.550787 4.514821 4.907423 5.925500 6.236166 6.726811 0.000000 3.460836 2.480679 3.559452 2.431107 1.390773 2.407655 3.280269 3.599387 4.575906 4.814789 5.337516 1.514354 0.000000 2.463224 2.520092 1.268968 4.307104 3.667465 1.560703 4.983666 5.526041 5.979665 6.449042 6.952739 2.472963 2.323404 0.000000 3.486856 1.392117 2.471978 2.885628 2.467551 2.439147 3.684616 4.102015 4.653086 4.997871 5.528858 2.427510 1.391194 1.455265 0.000000 2.471582 4.727601 3.109881 5.855901 4.737990 1.539908 6.759994 6.795565 7.989117 8.022130 8.753863 2.593512 3.504704 2.550590 3.497001 0.000000 6.514127 4.473051 6.727683 2.155215 2.720970 5.966601 1.116497 2.774202 2.190396 3.367043 2.834177 4.783289 3.771420 5.714459 4.477266 7.222113 0.000000 5.345788 3.235099 5.242218 2.115263 2.619972 4.923295 1.103689 3.424193 2.194904 3.937414 3.508622 4.112095 3.020981 4.397183 3.287183 6.317353 1.799983 0.000000 7.019195 3.801681 6.390937 2.107610 2.597429 5.788320 3.424784 1.102631 3.943091 2.198989 3.514683 4.814538 3.585164 5.384979 4.039954 6.384571 3.758837 4.213492 0.000000 7.426670 4.739140 7.312497 2.152502 2.709522 6.426542 2.777469 1.117001 3.376103 2.188345 2.840128 5.171349 4.064701 6.212519 4.841395 7.258756 2.589048 3.762606 1.796733 0.000000 7.850366 4.845362 7.355306 3.445688 4.591558 7.393346 2.168145 3.950990 1.105816 3.507465 2.198394 6.573974 5.337186 6.669830 5.440010 8.730145 2.491760 2.537202 4.985915 4.187615 0.000000 7.248256 3.420890 6.174137 2.772597 4.078665 6.595924 2.170921 3.376780 1.107364 2.833011 2.186788 6.011799 4.597538 5.607315 4.339759 7.810201 3.097555 2.483937 4.180282 4.067543 1.780416 0.000000 8.107656 3.775509 6.830784 2.768363 4.070502 7.031352 3.373131 2.171289 2.831899 1.107289 2.185459 6.337085 4.850484 6.133732 4.729128 7.848689 4.061283 4.176541 2.488425 3.095829 3.852609 2.676651 0.000000 9.115154 5.255834 8.245500 3.438060 4.576842 8.017942 3.943686 2.167981 3.506683 1.105984 2.197887 7.051251 5.687658 7.384275 5.943400 8.783284 4.175923 4.979600 2.541354 2.485537 4.362170 3.853856 1.781268 0.000000 3.195921 4.492411 4.481268 4.256952 2.849444 2.220674 5.113464 5.055188 6.544538 6.499113 7.146549 1.106604 2.185628 3.299883 3.215515 2.630715 5.252079 4.898339 4.797242 5.195555 7.252698 6.714527 6.670653 7.183013 0.000000 2.394818 4.423371 4.260723 4.192921 2.936866 2.173450 4.531948 5.348096 6.009123 6.657704 6.926157 1.106417 2.187856 3.151354 3.142244 3.349805 4.631397 4.000894 5.444826 5.462830 6.494283 6.205672 6.870599 7.503300 1.791095 0.000000 9.375961 5.435724 8.422095 3.928333 5.335050 8.570670 3.503912 3.507824 2.190499 2.190063 1.105380 7.722859 6.294665 7.730866 6.329207 9.651953 3.848811 4.354685 4.358966 3.852540 2.559298 2.504213 2.500901 2.557277 8.177492 7.942031 0.000000 8.874877 5.623129 8.472251 3.370058 4.545064 8.107502 2.833090 2.840096 2.182562 2.183053 1.109549 7.005617 5.736182 7.573701 6.157762 9.206481 2.670365 3.853566 3.860400 2.678423 2.502086 3.098122 3.097080 2.500870 7.341314 7.093901 1.779501 0.000000 5.007303 4.018732 5.644832 2.120605 1.030154 4.176807 2.739403 2.785992 4.186885 4.216581 4.610236 2.734451 2.098484 4.409916 3.369934 5.139602 2.593344 2.980378 3.053175 2.647343 4.857805 4.695717 4.725820 4.901942 2.838349 2.855892 5.701956 4.610587 0.000000 2.681436 5.692198 4.093565 6.507451 5.252029 2.179223 7.358166 7.409047 8.687138 8.733124 9.438958 2.906726 4.128353 3.509203 4.389927 1.104517 7.682487 6.915507 7.009422 7.735159 9.384924 8.611691 8.663522 9.459146 2.685642 3.433906 10.390375 9.791172 5.458062 0.000000 2.762910 5.038438 2.818046 6.582599 5.594947 2.176574 7.453196 7.567970 8.582097 8.686541 9.409176 3.533742 4.287136 2.741775 3.954777 1.104930 8.015514 6.938095 7.148150 8.128339 9.311643 8.278803 8.395682 9.477968 3.714475 4.227129 10.243218 9.949026 6.094536 1.796996 0.000000 3.439395 4.551498 3.510252 5.575160 4.506152 2.198695 6.675651 6.314977 7.849017 7.541438 8.438488 2.822196 3.432216 2.853512 3.454296 1.105726 7.153043 6.402029 5.754079 6.806752 8.690069 7.674010 7.344625 8.210163 2.600750 3.787728 9.323849 8.904678 4.959826 1.799306 1.788738 0.000000 0.995796 4.827689 2.468047 6.241801 5.360268 1.998486 6.580855 7.570888 7.719153 8.595718 8.883063 3.265687 4.031487 2.455304 3.715072 2.775633 7.098018 5.751960 7.536001 8.059355 8.176782 7.453816 8.406959 9.562969 4.042731 3.315102 9.705302 9.368500 5.769621 3.152379 2.668678 3.765858 0.000000 5.326843 1.020183 4.022661 1.819770 2.484743 4.333079 2.662193 2.829712 3.140562 3.287527 3.830491 3.948092 2.470426 3.299557 1.920834 5.315540 3.668250 2.705618 2.981976 3.798032 4.092490 2.706839 2.886963 4.287241 4.574832 4.530569 4.520425 4.629486 3.476612 6.197526 5.778229 5.055128 5.544138 0.000000 C11H18N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:16,11,9,10,7,8,12,13,15,14,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:8.3,9.3,10.3,15.1/rA:34OOO1NNCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1;s4;s4;s7;s8;s9s10;s6;s5s12;s3s6;s2s13s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s11;s11;s5;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2705568 0.2565281 0.2452741 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= 8778 NPrTT= 44346 LenC2= 7952 LenP2D= 26231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.13D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -763.761841755019 -763.713669839322 0.048171915697 -763.628515440241 0.085154399080 -763.628482269281 0.000033170960 -764.109399557553 -0.480917288271 -764.120579402446 -0.011179844894 -764.134290788812 -0.013711386366 -764.134930930821 -0.000640142009 -764.135572012501 -0.000641081680 -764.135679514582 -0.000107502080 -764.135686104482 -0.000006589900 -764.135687500282 -0.000001395801 -764.135629153863 0.000058346419 -764.135629407047 -0.000000253184 -764.135629394149 0.000000012898 -764.135629452597 -0.000000058448 -764.135629454385 -0.000000001787 -764.135629454512 -0.000000000127 -764.135629454584 -0.000000000073 -764.135629454564 0.000000000020 -764.135629454583 -0.000000000019 -764.135629455 21 7.605019395236e+02 -4.116404349467e+03 1.425572811487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190330781. IVT= 137722 IEndB= 137722 NGot= 2818572288 MDV= 2632064096 LenX= 2632064096 LenY= 2632025239 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203060. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.24D-15 1.00D-09 XBig12= 3.17D+02 1.31D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 1.04D+02 2.63D+00. 102 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 2.49D-01 4.16D-02. 102 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 1.19D-04 8.60D-04. 58 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 8.92D-09 1.12D-05. 5 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 6.45D-13 6.70D-08. 2 vectors produced by pass 6 Test12= 8.24D-15 1.00D-09 XBig12= 3.83D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 473 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.241 -14.085 138.766 -0.466 -4.050 110.239 301.727 -82.722 331.492 -0.179 -28.557 183.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1782.900S 2017-08-29T03:59:01.000+02:00 -18.75889 -18.74613 -18.72895 -14.07067 -14.06706 -9.95937 -9.95887 -9.95566 -9.95067 -9.95015 -9.94659 -9.91846 -9.91764 -9.91548 -9.91348 -9.87927 -0.95717 -0.93510 -0.92673 -0.90360 -0.81897 -0.76045 -0.72279 -0.71193 -0.66468 -0.63303 -0.60409 -0.59206 -0.58345 -0.54014 -0.51874 -0.50620 -0.48782 -0.46551 -0.44390 -0.43800 -0.42862 -0.41649 -0.40294 -0.39987 -0.39686 -0.38509 -0.37342 -0.36926 -0.35502 -0.35097 -0.33777 -0.33357 -0.32986 -0.31208 -0.30890 -0.30612 -0.30490 -0.29752 -0.28932 -0.27252 -0.26631 -0.22974 -0.21547 -0.17875 -0.16634 -0.06108 0.02606 0.03906 0.04432 0.06602 0.07418 0.07860 0.08069 0.08749 0.09991 0.10623 0.10932 0.11462 0.12978 0.13247 0.13453 0.13837 0.14412 0.14842 0.16049 0.16178 0.17280 0.17478 0.17608 0.18364 0.18595 0.18711 0.19359 0.19726 0.20445 0.20762 0.22304 0.22992 0.25038 0.26321 0.26537 0.27245 0.27771 0.28032 0.28801 0.30194 0.30871 0.31493 0.31953 0.32706 0.33541 0.34268 0.35244 0.36946 0.39061 0.39613 0.40383 0.41043 0.41990 0.43174 0.44170 0.44470 0.45524 0.45873 0.46443 0.47503 0.48786 0.49692 0.51232 0.51531 0.54873 0.56274 0.57435 0.59083 0.60474 0.63079 0.64450 0.68475 0.69229 0.73882 0.75197 0.78032 0.78955 0.80673 0.81995 0.82740 0.83826 0.85283 0.87741 0.88589 0.91388 0.92805 0.93616 0.95214 0.96011 0.96170 0.96785 0.99549 0.99951 1.03862 1.04834 1.07348 1.07887 1.09100 1.09709 1.10413 1.10893 1.11638 1.12231 1.14313 1.15721 1.16964 1.19142 1.20873 1.25461 1.25981 1.34909 1.40842 1.43899 1.45297 1.55267 1.71585 1.73738 1.79045 22.33228 22.46754 22.55064 22.55190 22.56839 22.58085 22.63860 22.64913 22.65001 22.67243 22.70707 31.47021 31.51661 41.53860 41.56758 41.58595 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 O O O N N 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 -0.472460 -0.405410 -0.228500 -0.165653 -0.351445 0.233389 -0.381070 -0.371859 -0.397220 -0.395115 -0.398725 -0.594173 0.279922 0.048391 -0.066698 -0.729130 0.195291 0.257820 0.251927 0.190678 0.213481 0.223408 0.220381 0.210934 0.241387 0.264414 0.228741 0.194268 0.274555 0.231289 0.242361 0.216674 0.356448 0.381698 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C C C C C -0.116011 -0.023711 -0.228500 -0.165653 -0.076890 0.233389 0.072041 0.070746 0.039669 0.036200 0.024284 -0.088372 0.279922 0.048391 -0.066698 -0.038807 0.00000 2.83917594e+00 -2.26625025e+00 2.77434948e-01 1.95240609e+02 -1.40849479e+01 1.38765525e+02 -4.66319524e-01 -4.04990023e+00 1.10238566e+02 -13.5334 -8.5324 -0.0004 0.0005 0.0005 4.1564 23.0701 49.1065 60.5524 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3366 48.8279 60.5036 71.2108 119.2778 170.2224 190.2234 215.2256 235.8059 250.3642 278.9913 295.4031 311.1625 314.9361 346.2772 362.3525 398.6934 408.3464 434.5415 441.4708 453.7537 489.2875 537.4949 544.0998 574.1124 603.4520 650.8719 679.3370 731.5853 777.6898 800.4723 847.5635 855.3541 859.2889 864.8478 894.7051 910.2761 940.9069 953.6902 961.3620 990.0841 1043.7725 1059.6921 1068.7828 1074.3770 1095.1127 1110.2761 1111.2183 1143.7806 1152.4610 1157.4040 1198.6684 1224.1322 1228.2923 1260.0541 1266.1505 1277.8626 1294.7845 1320.8304 1329.7545 1339.3151 1343.6981 1349.1222 1351.3005 1358.6686 1377.9922 1445.2226 1451.1916 1459.6098 1461.5421 1465.7071 1468.5227 1470.8643 1472.1801 1478.5279 1498.9445 1600.6291 1660.6291 2893.6874 2900.2448 2975.8215 2979.3863 2984.3450 2992.7865 2994.9973 3037.8573 3040.1035 3048.0447 3054.0844 3059.3950 3063.5799 3071.8907 3079.2253 3089.4619 3402.5506 3495.0774 4.4029 4.2687 3.9346 3.4411 6.9484 3.0208 3.9153 3.4674 1.8587 1.2354 3.7938 5.1133 3.0374 2.2465 2.4415 2.8796 2.7982 2.1678 1.3499 2.1795 3.1376 2.2971 3.6658 3.3678 2.9885 3.0948 3.9879 5.8830 8.2814 3.2097 1.4529 2.8139 1.2840 2.0870 1.6259 2.1538 2.2274 1.8074 2.4571 1.3081 2.6354 2.1987 2.2409 1.8572 1.9862 3.8407 1.8066 2.5017 2.0827 1.2585 2.4648 1.6144 1.9385 2.0108 1.2731 1.2078 1.3186 2.3703 1.8908 1.2793 1.9245 1.3959 1.4815 1.4588 1.4587 1.2139 1.6147 1.1469 1.0731 1.0857 1.1355 1.0781 1.0991 1.0665 1.1877 1.5457 7.4211 9.2229 1.0709 1.0693 1.0650 1.0357 1.0580 1.0616 1.0617 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