Gaussian 09 GINC-KIMIK2028 CBGUSER 000257372 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.0513999999998 0 1 AuxInfo=1/0/N:15,18,19,13,16,17,9,10,7,8,14,11,12,6,1,4,5,2,3/E:(2,3)(5,6)(12,13)(16,17)(18,19)/CRV:12.3,13.3,16.1,17.1/rA:44BrOOO1O1CCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s2s4s6;s3s5s6;s9;s1s10;s13;s2;s3;s16;s17;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31183.inp" -scrdir="/scratch/" chk=000257372.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257372 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 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 11 16 12 17 11 12 7 8 11 12 9 20 21 10 22 23 13 24 25 14 26 27 15 28 29 30 31 32 33 34 18 35 36 19 37 38 39 40 41 42 43 44 1.9714 1.3711 1.4674 1.3726 1.4674 1.2073 1.2066 1.5492 1.5485 1.5353 1.5353 1.5337 1.1086 1.111 1.5359 1.1115 1.1088 1.5345 1.1102 1.1095 1.5196 1.1127 1.1141 1.5269 1.1078 1.1077 1.1033 1.1035 1.0966 1.0956 1.096 1.513 1.1046 1.1052 1.5129 1.1046 1.1051 1.0965 1.0975 1.102 1.0966 1.0981 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 12 7 7 7 8 8 11 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 13 13 24 8 8 8 14 14 26 2 2 4 3 3 5 9 9 9 15 15 28 1 1 1 10 10 30 13 13 13 32 32 33 2 2 2 18 18 35 3 3 3 19 19 37 16 16 16 39 39 40 17 17 17 42 42 43 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 8 11 12 11 12 12 9 20 21 20 21 21 10 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 4 6 6 5 6 6 15 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 18 35 36 35 36 36 19 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 117.5945 117.6429 109.2326 112.5458 106.9497 106.8366 112.5091 108.8536 113.8995 108.83 108.4772 110.0926 108.9038 106.3538 113.6815 108.3411 108.7861 109.01 110.3387 106.4113 111.1151 109.5148 110.9435 109.8887 109.8392 105.3829 110.3327 110.9824 109.3149 110.5846 110.5185 104.984 122.1781 110.1272 127.5388 122.1244 109.9218 127.8293 111.4393 109.9835 110.0117 109.6672 109.6052 105.9869 110.5877 106.3364 106.3071 112.3282 112.2613 108.6736 111.5967 111.2283 111.6559 107.4225 107.2475 107.4561 109.7878 108.502 100.5007 112.7211 113.4601 111.0879 109.5785 108.5802 100.5938 112.774 113.4677 111.0656 111.5133 111.8197 111.1603 107.8056 107.2972 107.0052 111.5092 111.9013 111.2584 107.6601 107.2745 106.9866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 11 11 11 17 17 12 12 12 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 8 8 12 12 7 7 8 8 11 11 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 2 2 2 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 16 16 16 12 12 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 4 6 18 35 36 5 6 19 37 38 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 2 4 2 4 2 4 3 5 3 5 3 5 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -3.842 -179.6214 -76.8285 46.7619 163.3707 -4.2846 179.4751 -78.5627 45.0103 161.6673 -176.4592 60.303 -55.013 -57.9705 178.7917 63.4758 61.5219 -61.716 -177.0319 -175.6684 -54.3283 60.9596 62.3364 -176.3235 -61.0356 -57.0613 64.2788 179.5667 -24.7451 159.7606 95.1403 -80.354 -143.1249 41.3807 96.1621 -79.8061 -23.7756 160.2562 -141.9925 42.0393 -174.1635 64.2513 -51.6605 -51.6155 -173.2007 70.8875 64.6274 -56.9578 -172.8697 -174.3722 -51.4367 63.8941 64.6617 -172.4027 -57.072 -51.8516 71.0839 -173.5853 -179.4704 -57.6312 58.7495 -58.1039 63.7353 -179.884 57.3901 179.2293 -64.39 -177.4318 63.9421 -58.8862 59.4006 -59.2255 177.9462 -56.4133 -175.0394 62.1323 -59.4794 -179.4287 60.5393 178.4984 58.5491 -61.4829 62.5359 -57.4134 -177.4454 -173.2898 -52.5013 67.0221 65.6271 -173.5844 -54.061 -61.742 59.0465 178.57 -173.7752 -53.1195 66.5021 65.1542 -174.1901 -54.5686 -62.2364 58.4192 178.0408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 264 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 44 44 44 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= 13366 NPrTT= 65800 LenC2= 12211 LenP2D= 38267. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 1.40D-03 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00140 0.00275 0.00314 0.00369 0.00401 0.00437 0.00534 0.00559 0.00610 0.00677 0.00742 0.00807 0.02066 0.02084 0.03443 0.03523 0.03576 0.03610 0.03846 0.04138 0.04634 0.04696 0.04778 0.04825 0.04857 0.04955 0.05033 0.05127 0.05187 0.05482 0.05526 0.05562 0.05566 0.05620 0.05645 0.05672 0.05727 0.05828 0.05868 0.06121 0.06866 0.07893 0.08167 0.08334 0.08727 0.08931 0.11592 0.11642 0.11843 0.12086 0.12189 0.12511 0.12646 0.13747 0.13773 0.14310 0.15490 0.15935 0.15964 0.15989 0.16000 0.16002 0.16003 0.16011 0.16020 0.16041 0.16139 0.16382 0.18251 0.21637 0.21875 0.21886 0.21972 0.22102 0.22363 0.22409 0.23013 0.24244 0.25021 0.25467 0.25741 0.26645 0.27953 0.28291 0.28852 0.28997 0.29099 0.29531 0.29833 0.30274 0.30678 0.31077 0.31359 0.32230 0.32376 0.32448 0.32515 0.32677 0.32710 0.32766 0.32817 0.32840 0.32875 0.33110 0.33122 0.33180 0.33216 0.33285 0.33318 0.33457 0.33497 0.33855 0.33942 0.34050 0.34068 0.34106 0.34154 0.34474 0.35795 0.36077 0.36929 0.48247 0.50789 0.92559 1.01230 RFO step: Lambda=-4.12724536D-08. 1 2 0.00090452 0.00000057 0.00000048 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 3.84874 2.64058 2.83136 2.64224 2.83266 2.36057 2.36074 2.97136 2.96537 2.91450 2.91325 2.91733 2.09594 2.09002 2.92976 2.08907 2.09344 2.92285 2.09313 2.09032 2.89117 2.08692 2.08496 2.91717 2.09644 2.09706 2.08179 2.08121 2.09029 2.08907 2.09062 2.89271 2.08676 2.08212 2.89306 2.08659 2.08202 2.08980 2.08603 2.08381 2.08973 2.08611 2.08344 2.02881 2.02850 1.88388 1.96571 1.87429 1.86930 1.97791 1.89470 2.03483 1.87123 1.86520 1.91362 1.90070 1.87148 2.01501 1.87047 1.86871 1.90941 1.91652 1.87867 1.94752 1.91104 1.93147 1.90425 1.90949 1.85774 1.91255 1.93619 1.91473 1.91501 1.91249 1.87244 2.14822 1.93180 2.19860 2.14583 1.94639 2.18728 1.96504 1.90876 1.90791 1.91204 1.91124 1.85563 1.94199 1.82302 1.82271 1.97203 1.96698 1.92608 1.93705 1.94674 1.93613 1.88276 1.87632 1.88207 1.93324 1.89245 1.80503 1.94210 1.95901 1.92651 1.93007 1.89234 1.80586 1.94245 1.96061 1.92694 1.91244 1.93685 1.93465 1.88799 1.88777 1.90287 1.91293 1.93908 1.93235 1.88728 1.88869 1.90225 -0.02777 -3.07242 -1.48541 0.65033 2.69564 -0.04192 -3.09573 -1.47868 0.65543 2.70159 -3.08347 1.04826 -0.95372 -1.02357 3.10815 1.10618 1.06144 -1.09002 -3.09200 3.11840 -1.03291 0.97868 0.99758 3.12945 -1.14214 -1.09141 1.04046 3.05205 -0.64137 2.60060 1.42708 -1.61414 -2.71450 0.52746 1.66419 -1.38710 -0.41470 2.81719 -2.48911 0.74277 3.12163 1.01164 -1.03086 -1.03215 3.14104 1.09854 1.01059 -1.09941 3.14128 3.08173 -1.08431 0.98134 0.97082 3.08797 -1.12957 -1.08738 1.02977 3.09542 3.14083 -1.01247 1.01258 -1.02840 1.10148 3.12653 0.99752 3.12740 -1.13073 3.14087 1.09655 -1.10167 1.01101 -1.03332 3.05165 -1.04056 -3.08489 1.00009 -1.04594 3.13729 1.03883 3.10922 1.00926 -1.08920 1.08043 -1.01953 -3.11800 -3.05667 -0.97283 1.14432 1.11999 -3.07935 -0.96221 -1.04883 1.03501 -3.13103 -3.07506 -0.99039 1.12591 1.10365 -3.09487 -0.97857 -1.06721 1.01746 3.13376 0.00000 0.00002 0.00002 0.00000 0.00002 0.00007 0.00007 0.00002 -0.00002 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00064 0.00060 0.00055 0.00062 0.00065 0.00059 0.00067 -0.00036 -0.00032 -0.00028 -0.00048 -0.00044 -0.00040 -0.00043 -0.00039 -0.00035 -0.00065 -0.00073 -0.00065 -0.00073 -0.00068 -0.00076 0.00117 0.00116 0.00124 0.00123 0.00132 0.00131 0.00068 0.00072 0.00071 0.00072 0.00077 0.00076 0.00065 0.00070 0.00069 -0.00019 -0.00022 -0.00025 -0.00023 -0.00026 -0.00029 -0.00031 -0.00034 -0.00037 0.00019 0.00018 0.00018 0.00012 0.00012 0.00012 0.00015 0.00015 0.00015 -0.00004 -0.00008 -0.00002 0.00003 0.00000 0.00005 0.00004 0.00000 0.00006 0.00024 0.00025 0.00025 0.00023 0.00024 0.00024 0.00025 0.00025 0.00025 -0.00047 -0.00038 -0.00039 -0.00047 -0.00038 -0.00039 -0.00040 -0.00031 -0.00033 -0.00037 -0.00025 -0.00033 -0.00036 -0.00024 -0.00032 -0.00032 -0.00020 -0.00028 0.00008 -0.00004 0.00009 -0.00008 0.00008 0.00006 0.00007 0.00009 -0.00005 0.00010 0.00002 0.00003 0.00001 -0.00002 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00004 0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00004 0.00004 0.00001 0.00004 -0.00003 -0.00003 -0.00006 0.00024 -0.00009 -0.00008 -0.00004 0.00005 0.00014 -0.00008 -0.00001 -0.00005 -0.00003 0.00002 -0.00005 0.00000 -0.00006 0.00001 0.00003 0.00008 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00007 0.00004 0.00003 0.00004 -0.00006 0.00005 0.00001 -0.00004 0.00016 -0.00010 -0.00007 0.00003 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00006 -0.00002 0.00007 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00007 0.00005 -0.00002 0.00007 -0.00013 -0.00004 0.00012 0.00002 -0.00002 0.00006 -0.00013 -0.00006 0.00001 -0.00012 -0.00032 -0.00035 -0.00034 0.00003 0.00012 -0.00082 -0.00082 -0.00084 0.00041 0.00044 0.00045 0.00041 0.00043 0.00045 0.00055 0.00057 0.00059 0.00015 0.00012 0.00018 -0.00005 -0.00007 -0.00001 -0.00003 -0.00005 0.00001 -0.00017 -0.00031 -0.00017 -0.00030 -0.00024 -0.00038 -0.00014 -0.00007 0.00002 0.00009 0.00012 0.00019 0.00080 0.00079 0.00079 0.00077 0.00075 0.00075 0.00075 0.00074 0.00074 -0.00020 -0.00019 -0.00028 -0.00017 -0.00016 -0.00025 -0.00028 -0.00028 -0.00036 0.00026 0.00025 0.00024 0.00025 0.00025 0.00024 0.00026 0.00026 0.00025 0.00041 0.00044 0.00040 0.00046 0.00049 0.00045 0.00049 0.00051 0.00048 0.00044 0.00046 0.00046 0.00042 0.00044 0.00044 0.00045 0.00047 0.00046 -0.00091 -0.00075 -0.00078 -0.00086 -0.00070 -0.00073 -0.00089 -0.00073 -0.00076 -0.00052 -0.00035 -0.00042 -0.00048 -0.00031 -0.00038 -0.00051 -0.00034 -0.00041 3.84882 2.64054 2.83145 2.64216 2.83274 2.36063 2.36081 2.97145 2.96532 2.91460 2.91327 2.91737 2.09596 2.09000 2.92981 2.08906 2.09343 2.92286 2.09312 2.09032 2.89115 2.08692 2.08495 2.91718 2.09646 2.09707 2.08180 2.08122 2.09033 2.08910 2.09065 2.89270 2.08676 2.08210 2.89303 2.08660 2.08200 2.08982 2.08604 2.08386 2.08977 2.08612 2.08348 2.02877 2.02847 1.88382 1.96595 1.87421 1.86922 1.97787 1.89474 2.03497 1.87115 1.86519 1.91358 1.90067 1.87151 2.01496 1.87047 1.86865 1.90941 1.91655 1.87875 1.94752 1.91103 1.93147 1.90427 1.90948 1.85774 1.91256 1.93612 1.91477 1.91505 1.91253 1.87239 2.14827 1.93181 2.19856 2.14598 1.94629 2.18722 1.96506 1.90878 1.90789 1.91202 1.91125 1.85562 1.94200 1.82296 1.82269 1.97210 1.96699 1.92606 1.93706 1.94675 1.93614 1.88274 1.87632 1.88207 1.93321 1.89242 1.80506 1.94210 1.95903 1.92652 1.93007 1.89230 1.80586 1.94247 1.96063 1.92694 1.91251 1.93690 1.93462 1.88806 1.88764 1.90283 1.91305 1.93910 1.93233 1.88734 1.88856 1.90219 -0.02776 -3.07254 -1.48573 0.64998 2.69530 -0.04189 -3.09561 -1.47950 0.65460 2.70075 -3.08305 1.04870 -0.95326 -1.02316 3.10859 1.10662 1.06199 -1.08945 -3.09141 3.11855 -1.03279 0.97886 0.99753 3.12937 -1.14216 -1.09144 1.04041 3.05206 -0.64154 2.60029 1.42692 -1.61444 -2.71474 0.52709 1.66405 -1.38717 -0.41468 2.81728 -2.48900 0.74296 3.12244 1.01243 -1.03007 -1.03138 -3.14139 1.09930 1.01134 -1.09867 -3.14117 3.08153 -1.08450 0.98107 0.97065 3.08781 -1.12981 -1.08767 1.02949 3.09506 3.14109 -1.01222 1.01282 -1.02815 1.10173 3.12677 0.99779 3.12767 -1.13048 3.14128 1.09698 -1.10127 1.01147 -1.03283 3.05210 -1.04007 -3.08437 1.00056 -1.04549 3.13775 1.03928 3.10964 1.00970 -1.08876 1.08087 -1.01907 -3.11754 -3.05758 -0.97358 1.14354 1.11913 -3.08005 -0.96294 -1.04972 1.03428 -3.13179 -3.07557 -0.99074 1.12549 1.10317 -3.09518 -0.97895 -1.06771 1.01712 3.13335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.003775 0.000905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.343573e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 11 16 12 17 11 12 7 8 11 12 9 20 21 10 22 23 13 24 25 14 26 27 15 28 29 30 31 32 33 34 18 35 36 19 37 38 39 40 41 42 43 44 2.0367 1.3973 1.4983 1.3982 1.499 1.2492 1.2492 1.5724 1.5692 1.5423 1.5416 1.5438 1.1091 1.106 1.5504 1.1055 1.1078 1.5467 1.1076 1.1061 1.5299 1.1044 1.1033 1.5437 1.1094 1.1097 1.1016 1.1013 1.1061 1.1055 1.1063 1.5308 1.1043 1.1018 1.5309 1.1042 1.1018 1.1059 1.1039 1.1027 1.1058 1.1039 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 12 7 7 7 8 8 11 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 13 13 24 8 8 8 14 14 26 2 2 4 3 3 5 9 9 9 15 15 28 1 1 1 10 10 30 13 13 13 32 32 33 2 2 2 18 18 35 3 3 3 19 19 37 16 16 16 39 39 40 17 17 17 42 42 43 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 8 11 12 11 12 12 9 20 21 20 21 21 10 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 4 6 6 5 6 6 15 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 18 35 36 35 36 36 19 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.2421 116.2245 107.9383 112.627 107.3891 107.103 113.3261 108.558 116.587 107.2134 106.8683 109.6425 108.902 107.228 115.4516 107.1701 107.0692 109.401 109.8083 107.64 111.5847 109.4944 110.6653 109.1056 109.4057 106.4404 109.5809 110.9353 109.7061 109.7223 109.5775 107.283 123.0842 110.6841 125.9707 122.9468 111.5197 125.3221 112.5882 109.3641 109.3151 109.5518 109.506 106.3199 111.268 104.4513 104.4334 112.9889 112.6998 110.3561 110.9848 111.5401 110.932 107.8741 107.5052 107.8349 110.7666 108.4291 103.4208 111.2741 112.243 110.381 110.5846 108.423 103.4684 111.2944 112.335 110.4054 109.5748 110.9735 110.847 108.1741 108.1614 109.0265 109.6029 111.1011 110.7153 108.1331 108.2142 108.9908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 11 11 11 17 17 12 12 12 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 8 8 12 12 7 7 8 8 11 11 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 2 2 2 35 35 35 36 36 36 3 3 3 37 37 37 38 38 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 11 11 16 16 16 12 12 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 6 18 35 36 5 6 19 37 38 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 2 4 2 4 2 4 3 5 3 5 3 5 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -1.591 -176.0368 -85.1077 37.2614 154.449 -2.4019 -177.3721 -84.722 37.5532 154.7896 -176.6696 60.0609 -54.644 -58.6464 178.0841 63.3792 60.8161 -62.4534 -177.1583 178.6713 -59.1815 56.0742 57.1571 179.3043 -65.4401 -62.5332 59.614 174.8697 -36.7477 149.0031 81.7659 -92.4832 -155.5294 30.2214 95.3512 -79.4752 -23.7605 161.4131 -142.6158 42.5578 178.8565 57.9625 -59.0637 -59.1379 -180.0319 62.942 57.9023 -62.9917 -180.0179 176.57 -62.1262 56.2268 55.6237 176.9274 -64.7195 -62.3024 59.0013 177.3544 179.9564 -58.0105 58.0166 -58.9231 63.11 179.1371 57.1539 179.187 -64.7859 179.9589 62.8275 -63.1208 57.9266 -59.2048 174.8469 -59.6196 -176.751 57.3007 -59.9278 179.7534 59.5203 178.1452 57.8264 -62.4066 61.9039 -58.4149 -178.648 -175.1345 -55.7389 65.5644 64.1706 -176.4338 -55.1304 -60.0937 59.3019 -179.3948 -176.1877 -56.7452 64.5099 63.2346 -177.3229 -56.0678 -61.1464 58.2961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.0513999999998 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3.094428 6.826913 7.054180 0.000000 9.511342 5.090627 5.151730 6.216536 4.852187 4.273269 2.779145 5.178475 2.181564 6.660530 5.161794 4.618700 1.109717 7.594532 2.181397 6.345626 5.960663 6.424107 7.328035 2.554697 3.091435 4.983635 5.229903 3.092834 2.541374 7.104184 6.878467 1.775980 0.000000 2.545867 4.926779 4.995043 5.089003 6.347754 4.315735 5.219241 2.821066 6.689212 2.206993 4.660336 5.209104 7.661526 1.101635 9.103968 5.720541 6.256910 7.163012 6.454797 5.316719 4.973792 3.110738 2.628753 6.876490 7.156297 2.543997 3.105249 7.478042 7.721387 0.000000 2.545408 5.696967 4.023298 5.458473 5.881718 4.277000 5.204370 2.819095 6.679107 2.203206 5.067763 4.698560 7.671217 1.101330 9.113287 6.741078 5.054317 8.032989 5.270698 4.997198 5.280848 2.561534 3.200685 7.091472 6.914444 3.103986 2.525024 7.705576 7.527280 1.808481 0.000000 10.966178 5.850012 6.199672 6.561459 4.950526 5.396890 4.266530 6.736828 2.837022 8.020643 5.827131 5.347182 2.197626 9.237410 1.106134 6.765921 6.667279 6.265823 7.842691 4.453354 4.781365 6.778289 6.934814 3.169097 2.605167 8.257627 8.056509 3.107882 2.545792 9.481503 9.313764 0.000000 11.640688 6.224638 7.288418 7.475519 6.321188 6.148290 4.754676 7.289012 3.536083 8.711352 6.558782 6.473658 2.204141 9.781514 1.105486 7.081672 7.968422 6.648890 9.224490 4.917202 4.893009 7.311436 7.230739 3.815424 3.811852 8.939506 8.945748 2.528199 2.531358 9.839142 9.858927 1.787810 0.000000 10.920508 5.066700 6.818676 6.189802 5.423287 5.383878 4.264092 6.704979 2.833088 7.977219 5.422553 5.742053 2.197088 9.202151 1.106309 5.710205 7.560717 5.055516 8.613468 4.797850 4.436865 6.978605 6.669667 2.610650 3.144164 8.014755 8.203322 2.548914 3.107522 9.280935 9.456540 1.784272 1.787505 0.000000 6.400118 2.123761 6.113538 2.437290 5.254154 4.041908 4.828590 4.452477 5.199441 4.472502 2.579869 5.027692 6.364647 5.554566 7.141496 1.104263 7.303029 2.188432 7.402562 5.843906 4.591497 5.543161 4.207274 4.449396 5.737266 3.586473 5.032964 6.177120 7.162076 5.436537 6.494085 7.584472 8.046943 6.652263 0.000000 7.314331 2.055524 6.804372 3.748479 6.073287 4.434634 4.668726 4.779644 4.992799 5.241071 3.281597 5.727699 5.784351 6.135607 6.578445 1.101809 8.134945 2.198652 8.522986 5.686494 4.070037 5.764630 4.172627 4.241560 5.810465 4.561849 6.009489 5.305439 6.626303 5.761676 6.985403 7.255416 7.312421 6.063093 1.811306 0.000000 7.326956 6.244071 2.124215 5.160472 2.434669 4.052625 4.537552 4.790293 4.717601 5.162377 5.043894 2.582128 5.786280 6.238373 6.471241 7.434179 1.104176 7.700634 2.188786 4.244024 5.608512 4.513227 5.807239 5.331670 3.889728 5.776452 4.410620 6.654876 5.565939 7.100556 6.020798 5.922499 7.355634 6.955714 7.493516 8.273855 0.000000 6.540716 6.849431 2.056723 5.920091 3.747113 4.453132 4.994171 4.594112 5.630768 4.822256 5.689349 3.284257 6.590353 5.500188 7.543071 8.143441 1.101758 8.701786 2.199917 4.426638 5.925008 3.999601 5.629234 6.374511 5.039101 5.685426 4.051907 7.312693 6.175489 6.418752 5.003887 7.134348 8.331920 8.139585 8.139234 8.857167 1.811461 0.000000 8.939526 3.445920 7.759969 4.135890 6.294929 5.608283 5.879976 6.457451 5.590686 6.806168 4.198847 6.452307 6.434930 7.984891 6.697275 2.168061 8.822438 1.105875 9.050875 6.988809 5.631178 7.456759 6.173183 4.538894 6.131697 6.033210 7.273618 6.207113 7.459283 7.845385 8.847811 7.196585 7.503592 5.876273 2.551297 2.537874 8.718919 9.730127 0.000000 9.017247 2.727017 6.933689 4.008465 5.472104 4.716663 4.574164 5.757769 4.059074 6.488065 3.621135 5.607494 4.717363 7.716251 4.949101 2.184360 8.024080 1.103881 8.534237 5.660906 4.325746 6.611710 5.468617 2.994984 4.705808 5.964783 6.958149 4.480270 5.773856 7.602093 8.419001 5.531843 5.728908 4.150718 3.106647 2.553153 7.816963 8.854995 1.789702 0.000000 8.296516 2.802562 6.307230 2.861455 4.613697 4.393763 4.784094 5.516325 4.371533 5.903953 3.041136 4.946523 5.466317 7.273449 5.733930 2.181876 7.234577 1.102705 7.466243 5.865344 4.853531 6.450444 5.512300 3.348004 4.684690 5.268130 6.161756 5.526241 6.433951 7.361581 8.032085 6.022128 6.692915 5.028615 2.511685 3.111357 7.048145 8.189721 1.788607 1.796712 0.000000 6.812347 7.690200 3.445514 6.035901 4.122077 5.599667 6.558055 5.912659 6.976837 5.596376 6.327229 4.189764 8.198561 6.424655 8.928677 8.687733 2.168557 9.088949 1.105837 6.337249 7.527620 5.706370 7.019794 7.423370 6.235699 6.145661 4.543565 8.984340 8.029775 7.476033 6.191734 8.391788 9.857269 9.308249 8.431260 9.579820 2.545956 2.546474 9.986662 9.463987 8.352212 0.000000 5.029312 6.766319 2.733830 5.181206 4.016662 4.719796 5.904589 4.643641 6.669359 4.048146 5.435856 3.626922 7.970108 4.725252 8.942001 7.760284 2.186162 8.426692 1.103921 5.733469 6.715421 4.493091 5.729969 7.074482 6.177972 4.648645 2.966160 8.575989 7.848087 5.803134 4.530908 8.613427 9.884278 9.279636 7.411952 8.558139 3.108348 2.550450 9.303033 8.889277 7.834873 1.789239 0.000000 6.040826 6.177017 2.789187 4.331399 2.851881 4.360388 5.529806 4.852435 5.923877 4.471955 4.784052 3.021895 7.318274 5.585063 8.057171 7.042204 2.180231 7.417873 1.102511 5.592010 6.445548 4.961222 5.919270 6.163440 5.285373 4.791402 3.467489 8.023588 7.371307 6.566725 5.643878 7.636308 9.072432 8.264655 6.731553 7.980246 2.515697 3.110888 8.271354 7.879995 6.664186 1.789016 1.796188 0.000000 0.3495542 0.1388090 0.1164905 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= 236 236 236 236 236 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 13366 NPrTT= 65800 LenC2= 12152 LenP2D= 37844. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 1.52D-03 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 237 237 237 237 237 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -861.170062303112 -861.153675474850 0.016386828262 -861.484790429239 -0.331114954388 -861.386349121640 0.098441307598 -861.636228724523 -0.249879602883 -861.670009118692 -0.033780394168 -861.670487275585 -0.000478156893 -861.670559717150 -0.000072441565 -861.670565963539 -0.000006246389 -861.670566554595 -0.000000591056 -861.670566772775 -0.000000218181 -861.670566784427 -0.000000011652 -861.670566784896 -0.000000000469 -861.670566784914 -0.000000000018 -861.670566784932 -0.000000000018 -861.670566785 15 8.494651028689e+02 -5.165817842160e+03 1.874753927820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=432478437. IVT= 195773 IEndB= 195773 NGot= 939524096 MDV= 514131783 LenX= 514131783 LenY= 514073261 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.02481904e+00 1.22646217e-01 9.55639908e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016538742 -0.001482105 -0.006622357 -0.007955764 0.000810231 0.016649536 0.006634068 0.000117653 0.017130448 0.038391438 -0.008428897 -0.056117292 -0.035468815 0.007053736 -0.058238085 0.000246204 -0.000065217 -0.000480944 -0.004294288 -0.003103740 0.003582711 0.004624499 0.003140719 0.007334309 -0.002743020 0.001381098 -0.002064468 0.002828829 0.000821321 -0.012113157 -0.028235752 0.016434517 0.043476744 0.026502272 -0.015630346 0.045389658 0.000292449 -0.000477580 0.000780498 -0.010174725 0.000085766 0.010305816 -0.005254155 0.001844107 0.001445720 0.000051892 -0.008117155 0.008254693 -0.000783876 0.008831053 0.007845724 -0.002584855 0.002532235 -0.011455835 0.004185897 -0.002933320 -0.010671009 0.001201097 0.001213207 -0.001521513 0.001315503 0.001828236 -0.002381314 -0.001329378 -0.002185961 -0.002685455 -0.001609983 -0.001113844 -0.001398848 -0.000598140 0.002560515 0.003302627 -0.001112983 0.000097957 0.003134244 0.001673995 0.001216159 0.005778900 0.000344458 -0.005793218 0.006349777 0.000337908 -0.001204712 0.000583223 0.000940153 0.001155122 0.000066788 0.000580680 -0.000234745 -0.000979391 0.000691956 0.000315841 -0.001028527 0.001518756 0.004400718 -0.004177289 -0.005882514 0.001676770 0.003476321 -0.000778569 -0.006182442 -0.002719516 -0.001257920 -0.002281365 -0.001499326 0.000725575 -0.005067962 -0.005822338 0.001414694 0.002047875 -0.001381293 -0.000119065 0.004794190 -0.006027767 -0.000852722 -0.005900324 -0.001041561 -0.003923719 0.000646885 0.003634112 0.001936378 -0.000343148 -0.000081247 0.000880254 0.005768244 -0.001281996 0.003316200 -0.000295257 0.003754977 -0.002213653 0.000067183 -0.000486297 0.058238085 0.011691766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -861.687048749063 -861.687097088623 -0.000048339560 -861.687097158711 -0.000000070088 -861.687097328825 -0.000000170115 -861.687097382383 -0.000000053558 -861.687097399961 -0.000000017578 -861.687097400516 -0.000000000555 -861.687097400544 -0.000000000028 -861.687097400498 0.000000000046 -861.687097400 9 8.485598987440e+02 -5.103320752656e+03 1.844111449506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=432478437. IVT= 195773 IEndB= 195773 NGot= 939524096 MDV= 514131783 LenX= 514131783 LenY= 514073261 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810036 -18.809719 -18.764266 -18.762946 -10.033110 -10.032145 -9.961360 -9.960368 -9.952662 -9.951487 -9.916775 -9.908031 -9.906335 -9.896983 -9.894766 -9.891422 -9.887443 -9.880367 -1.014375 -1.008419 -0.936287 -0.931779 -0.774593 -0.749445 -0.714445 -0.705713 -0.700005 -0.683100 -0.640642 -0.606657 -0.603819 -0.581157 -0.561945 -0.541915 -0.521861 -0.516087 -0.491270 -0.468836 -0.436260 -0.429681 -0.426227 -0.424403 -0.420387 -0.413906 -0.400690 -0.396377 -0.393858 -0.380870 -0.376090 -0.365695 -0.361241 -0.358563 -0.354769 -0.351435 -0.343722 -0.341147 -0.336282 -0.326655 -0.323481 -0.319061 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0.24911 1.17434 0.81371 0.72010 0.62677 0.89128 0.83385 0.86593 -0.00564 0.01247 -0.05666 1.17431 0.81407 0.72200 0.67280 0.84245 0.93522 0.87186 0.03421 0.18572 0.15839 1.17431 0.81408 0.72182 0.67277 0.84263 0.93838 0.87059 0.04289 0.17935 0.15851 1.17427 0.81419 0.72158 0.63748 0.84820 0.93030 0.88602 0.03671 0.20200 0.12394 1.17426 0.81417 0.72351 0.63254 0.83829 0.94754 0.88744 0.02818 0.18679 0.10145 1.17464 0.81378 0.79934 0.30358 0.74255 0.84642 0.84143 0.14641 0.08667 0.06759 1.17464 0.81376 0.79948 0.30215 0.75339 0.84793 0.82905 0.12053 0.09705 0.07694 1.17431 0.81428 0.72330 0.61318 0.85592 0.91434 0.87941 0.04552 0.18812 0.14427 1.17448 0.81411 0.72752 0.82731 0.73433 0.95419 0.88562 0.11190 0.30884 0.16972 1.17426 0.81436 0.72469 0.68631 0.87969 0.91675 0.90368 0.16444 0.23401 0.20324 1.17445 0.81418 0.75106 0.60801 0.95240 0.72271 0.89658 0.12105 0.09064 0.13232 1.17445 0.81418 0.75118 0.60697 0.95162 0.72611 0.89333 0.12340 0.09469 0.12557 1.17423 0.81440 0.72767 0.67693 0.88323 0.93154 0.90460 0.14790 0.22308 0.18120 1.17422 0.81439 0.72730 0.68029 0.89312 0.93024 0.89676 0.16145 0.21726 0.17051 0.51220 0.28451 0.51043 0.26810 0.51021 0.26368 0.51175 0.27397 0.51347 0.28036 0.51263 0.26233 0.51195 0.24075 0.51084 0.23797 0.51429 0.29017 0.51416 0.29376 0.51154 0.21178 0.51143 0.20696 0.51074 0.27419 0.51147 0.27314 0.51090 0.27816 0.51020 0.25392 0.51606 0.26190 0.51036 0.25505 0.51610 0.26219 0.50683 0.27421 0.50863 0.26794 0.50766 0.23405 0.50684 0.27497 0.50855 0.26279 0.50755 0.23254 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Br O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.044221 -0.276025 -0.279738 -0.216275 -0.221575 0.123854 -0.411019 -0.415326 -0.374686 -0.334173 0.177596 0.185084 -0.352631 -0.708025 -0.701440 -0.263409 -0.261508 -0.664783 -0.665550 0.203291 0.221464 0.226110 0.214279 0.206168 0.225049 0.247308 0.251199 0.195541 0.192083 0.276680 0.281611 0.215073 0.215390 0.210946 0.235871 0.222035 0.234592 0.221714 0.218960 0.223429 0.258293 0.218197 0.228660 0.259908 0.00000 -1.02554873e+00 1.80879591e-01 1.07664243e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6067 0.4598 2.7366 3.8072 -141.5165 -107.6221 -128.3957 12.7437 -1.6755 0.9961 -15.6717 18.2227 -2.5510 12.7437 -1.6755 0.9961 -250.1741 8.7532 -80.8559 -47.1913 28.5862 -56.0802 -41.1183 0.9343 -48.3003 -10.9113 -7092.8630 -2528.9328 -1208.9739 176.6351 -364.3805 174.3377 44.6274 -165.4505 38.5350 -1540.5271 -1287.3077 -666.1325 51.2553 -71.8176 33.3346 0 -861.6870974 6.101E-9 1.482E-5 -11.6515403,13.5481156,-1.8965753,9.4746271,-1.2456948,0.7405793 C01 [X(C14H25Br1O4)] -1.0255487 0.1808796 1.0766424 @ 0.000004090 0.000002112 -0.000000187 -0.000006280 0.000018955 0.000027508 0.000005037 -0.000041729 0.000032147 0.000031373 0.000000106 -0.000058411 -0.000050533 -0.000006426 -0.000059274 0.000011331 -0.000001415 0.000037472 0.000000220 0.000010115 0.000005833 -0.000020037 0.000003492 0.000000910 -0.000010735 0.000002817 0.000004028 0.000011489 0.000016013 0.000000801 0.000000335 -0.000028045 0.000018510 0.000041454 0.000034588 0.000026854 0.000000639 0.000005676 -0.000000703 0.000001908 0.000000776 -0.000016586 0.000008668 -0.000008503 0.000008666 -0.000003839 -0.000011389 0.000000445 0.000011596 -0.000000368 -0.000008030 0.000005354 -0.000019271 0.000036428 -0.000010663 0.000020540 0.000029153 0.000002719 0.000007408 -0.000002010 0.000000367 0.000002687 -0.000005276 0.000001151 0.000005862 -0.000003642 -0.000006580 -0.000001020 -0.000006772 -0.000000473 -0.000001607 0.000005744 -0.000000768 -0.000001975 -0.000001264 -0.000005005 0.000002177 -0.000002289 0.000002527 -0.000007850 -0.000007471 0.000000243 -0.000004318 0.000003353 0.000000879 0.000001027 0.000002940 0.000004482 0.000002124 0.000006966 -0.000003013 0.000007174 0.000005184 -0.000000155 0.000009634 -0.000008949 -0.000011616 0.000003476 0.000008860 -0.000004949 -0.000012707 -0.000004049 0.000002387 -0.000008369 0.000003534 0.000003358 -0.000000838 -0.000001597 -0.000006056 0.000002954 -0.000004557 -0.000007819 0.000002680 -0.000011571 0.000006210 -0.000004147 -0.000014664 -0.000005749 0.000002345 0.000006272 -0.000003595 0.000006245 -0.000011131 -0.000001670 0.000003775 -0.000025003 0.000002788 -0.000007816 -0.000002197 -0.000001071 -0.000006965 -0.000015971 312.0513999999998 AuxInfo=1/0/N:15,18,19,13,16,17,9,10,7,8,14,11,12,6,1,4,5,2,3/E:(2,3)(5,6)(12,13)(16,17)(18,19)/CRV:12.3,13.3,16.1,17.1/rA:44BrOOO1O1CCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s2s4s6;s3s5s6;s9;s1s10;s13;s2;s3;s16;s17;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000257372 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H25BrO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.0513999999998 0 1 AuxInfo=1/0/N:15,18,19,13,16,17,9,10,7,8,14,11,12,6,1,4,5,2,3/E:(2,3)(5,6)(12,13)(16,17)(18,19)/CRV:12.3,13.3,16.1,17.1/rA:44BrOOO1O1CCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s2s4s6;s3s5s6;s9;s1s10;s13;s2;s3;s16;s17;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32147.inp" -scrdir="/scratch/" chk=000257372-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257372 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 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000224 0.000061 0.072924 0.026087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.136807e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1548.9622980603 241 551 241 74 74 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.0513999999998 AuxInfo=1/0/N:15,18,19,13,16,17,9,10,7,8,14,11,12,6,1,4,5,2,3/E:(2,3)(5,6)(12,13)(16,17)(18,19)/CRV:12.3,13.3,16.1,17.1/rA:44BrOOO1O1CCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s2s4s6;s3s5s6;s9;s1s10;s13;s2;s3;s16;s17;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.442993 0.000000 5.510609 4.808944 0.000000 5.658994 2.327783 3.989980 0.000000 6.883335 4.121022 2.327138 2.990123 0.000000 5.594029 2.419429 2.431665 2.490434 2.482783 0.000000 6.888545 2.783633 3.268077 3.734138 3.194611 1.572375 0.000000 4.365215 3.103785 2.738187 3.301023 3.771499 1.569204 2.540597 0.000000 8.228753 3.258301 4.095839 4.128982 3.170446 2.651123 1.543788 3.974129 0.000000 2.957910 3.833097 3.142698 3.267982 4.254158 2.637620 3.972629 1.550361 5.272404 0.000000 5.766476 1.397338 3.651149 1.249157 2.927440 1.542289 2.591718 2.502908 3.169838 3.020809 0.000000 5.930773 3.702138 1.398215 2.873837 1.249250 1.541625 2.509551 2.598996 3.083813 3.199179 2.503736 0.000000 9.442420 4.364557 5.300857 5.612607 4.603555 4.002779 2.555855 5.086256 1.546705 6.523241 4.582543 4.493362 0.000000 2.036663 5.007841 4.185348 4.731587 5.684811 3.956854 5.049206 2.516784 6.487347 1.529940 4.434577 4.558054 7.578244 0.000000 10.780412 5.347807 6.395125 6.434048 5.271144 5.220486 3.938934 6.470750 2.570902 7.829410 5.572607 5.487809 1.543702 8.984982 0.000000 7.026111 1.498291 6.098621 2.757969 5.152414 3.813208 4.249386 4.399482 4.473485 4.790926 2.459447 4.935045 5.488093 5.897064 6.228684 0.000000 6.342682 6.130044 1.498979 4.994531 2.756442 3.822870 4.542556 4.218981 5.064924 4.393982 4.888137 2.460538 6.199922 5.333524 7.084699 7.342385 0.000000 8.349340 2.492885 6.736007 3.327158 5.292561 4.567089 4.794521 5.515759 4.506044 5.995831 3.222294 5.417691 5.425585 7.240260 5.787197 1.530756 7.816542 0.000000 5.947430 6.642344 2.490867 5.034621 3.323282 4.558468 5.614769 4.835957 6.149447 4.516069 5.283051 3.216542 7.437158 5.425695 8.271406 7.657071 1.530943 8.142579 0.000000 6.987321 3.829876 3.017112 4.591928 3.536454 2.175939 1.109125 2.730475 2.182793 4.199585 3.519033 2.724154 2.792245 5.081041 4.230770 5.316292 4.203201 5.903493 5.462097 0.000000 6.942870 2.493688 4.160983 4.069465 4.189109 2.169058 1.105989 2.677427 2.170880 4.144587 2.824896 3.454905 2.769523 5.042165 4.210810 3.902089 5.527523 4.610374 6.541050 1.783254 0.000000 4.639182 4.051345 2.467156 4.260180 4.051437 2.169959 2.719940 1.105486 4.198255 2.182741 3.452621 2.808363 5.131565 2.715550 6.571740 5.424820 3.876416 6.474917 4.703061 2.440669 2.971136 0.000000 4.680018 2.810769 3.799799 3.694453 4.612138 2.170284 2.692390 1.107799 4.142817 2.189717 2.740358 3.519342 5.064069 2.777372 6.495242 4.037602 5.293126 5.290296 5.941280 3.006696 2.355282 1.786490 0.000000 8.360703 2.701283 4.683981 3.674664 3.369113 2.891222 2.179772 4.286752 1.107636 5.433301 2.824555 3.461279 2.177301 6.732840 2.801390 3.661885 5.675200 3.471790 6.564292 3.096727 2.520602 4.758909 4.353783 0.000000 8.427732 3.972619 3.733650 4.256538 2.523709 2.917268 2.193659 4.346153 1.106150 5.502933 3.530026 2.755269 2.180084 6.791689 2.791556 5.142325 4.420741 5.053793 5.514454 2.549694 3.096320 4.475816 4.760354 1.773115 0.000000 3.092635 3.425677 3.897228 2.705164 4.474708 2.926745 4.330753 2.201534 5.483230 1.104350 2.708036 3.615737 6.799509 2.168097 8.019215 4.085932 5.107512 5.332850 5.063953 4.799670 4.398631 3.105674 2.535143 5.418859 5.773091 0.000000 3.106187 4.443218 2.560774 3.351422 3.801800 2.862407 4.298242 2.185061 5.459583 1.103315 3.352378 2.845706 6.794739 2.165470 8.016506 5.404242 3.568474 6.439111 3.478750 4.431034 4.720591 2.546256 3.099665 5.676707 5.467004 1.777884 0.000000 9.463222 4.177206 5.883590 5.831485 5.337781 4.262273 2.779736 5.141271 2.181957 6.613115 4.708778 5.074287 1.109391 7.555529 2.181746 5.216678 6.946051 5.262243 8.149443 3.116794 2.532079 5.254772 4.877900 2.526878 3.094428 6.826914 7.054181 0.000000 9.511341 5.090627 5.151730 6.216536 4.852187 4.273269 2.779145 5.178475 2.181564 6.660531 5.161794 4.618700 1.109718 7.594532 2.181397 6.345626 5.960662 6.424107 7.328036 2.554697 3.091435 4.983635 5.229903 3.092834 2.541374 7.104184 6.878467 1.775980 0.000000 2.545867 4.926779 4.995043 5.089004 6.347755 4.315735 5.219241 2.821066 6.689213 2.206993 4.660336 5.209104 7.661527 1.101635 9.103968 5.720542 6.256910 7.163013 6.454797 5.316719 4.973792 3.110737 2.628753 6.876490 7.156297 2.543997 3.105249 7.478043 7.721387 0.000000 2.545408 5.696967 4.023298 5.458473 5.881718 4.276999 5.204369 2.819095 6.679106 2.203205 5.067762 4.698560 7.671216 1.101330 9.113287 6.741077 5.054317 8.032988 5.270698 4.997198 5.280847 2.561534 3.200685 7.091471 6.914443 3.103986 2.525024 7.705576 7.527280 1.808481 0.000000 10.966177 5.850012 6.199672 6.561459 4.950526 5.396890 4.266530 6.736828 2.837022 8.020643 5.827131 5.347182 2.197626 9.237410 1.106134 6.765921 6.667279 6.265823 7.842691 4.453354 4.781365 6.778290 6.934814 3.169097 2.605167 8.257627 8.056509 3.107882 2.545792 9.481503 9.313764 0.000000 11.640687 6.224638 7.288418 7.475519 6.321188 6.148291 4.754676 7.289012 3.536083 8.711352 6.558782 6.473658 2.204141 9.781514 1.105486 7.081672 7.968422 6.648890 9.224490 4.917202 4.893009 7.311436 7.230739 3.815425 3.811852 8.939506 8.945748 2.528199 2.531358 9.839142 9.858926 1.787810 0.000000 10.920508 5.066701 6.818676 6.189802 5.423287 5.383878 4.264092 6.704979 2.833088 7.977219 5.422554 5.742053 2.197088 9.202150 1.106309 5.710206 7.560717 5.055517 8.613469 4.797850 4.436866 6.978605 6.669668 2.610651 3.144164 8.014756 8.203322 2.548915 3.107522 9.280936 9.456540 1.784272 1.787505 0.000000 6.400118 2.123760 6.113538 2.437290 5.254155 4.041909 4.828590 4.452476 5.199441 4.472503 2.579870 5.027692 6.364647 5.554566 7.141496 1.104263 7.303029 2.188431 7.402562 5.843906 4.591496 5.543161 4.207274 4.449395 5.737266 3.586474 5.032965 6.177121 7.162076 5.436538 6.494085 7.584472 8.046943 6.652263 0.000000 7.314330 2.055524 6.804372 3.748478 6.073287 4.434634 4.668726 4.779644 4.992800 5.241071 3.281597 5.727698 5.784351 6.135606 6.578446 1.101809 8.134945 2.198652 8.522986 5.686494 4.070038 5.764630 4.172627 4.241560 5.810466 4.561850 6.009488 5.305440 6.626304 5.761676 6.985403 7.255417 7.312421 6.063094 1.811305 0.000000 7.326956 6.244072 2.124215 5.160473 2.434669 4.052625 4.537551 4.790292 4.717601 5.162377 5.043894 2.582128 5.786279 6.238373 6.471240 7.434179 1.104177 7.700634 2.188787 4.244024 5.608511 4.513228 5.807240 5.331669 3.889727 5.776452 4.410621 6.654876 5.565938 7.100556 6.020798 5.922499 7.355634 6.955714 7.493516 8.273855 0.000000 6.540716 6.849431 2.056723 5.920091 3.747113 4.453132 4.994171 4.594112 5.630768 4.822256 5.689349 3.284257 6.590353 5.500188 7.543071 8.143441 1.101757 8.701786 2.199918 4.426639 5.925008 3.999602 5.629234 6.374511 5.039101 5.685426 4.051908 7.312694 6.175489 6.418753 5.003887 7.134348 8.331920 8.139585 8.139234 8.857167 1.811460 0.000000 8.939526 3.445920 7.759970 4.135890 6.294930 5.608284 5.879977 6.457451 5.590686 6.806169 4.198848 6.452307 6.434930 7.984891 6.697276 2.168061 8.822438 1.105875 9.050875 6.988809 5.631178 7.456759 6.173183 4.538895 6.131698 6.033211 7.273619 6.207114 7.459284 7.845386 8.847811 7.196585 7.503592 5.876274 2.551296 2.537874 8.718920 9.730127 0.000000 9.017247 2.727018 6.933689 4.008464 5.472104 4.716663 4.574164 5.757769 4.059074 6.488066 3.621136 5.607494 4.717363 7.716251 4.949101 2.184360 8.024080 1.103882 8.534237 5.660906 4.325747 6.611710 5.468618 2.994984 4.705808 5.964784 6.958149 4.480270 5.773856 7.602094 8.419001 5.531843 5.728908 4.150718 3.106647 2.553154 7.816963 8.854995 1.789703 0.000000 8.296516 2.802563 6.307231 2.861455 4.613697 4.393764 4.784095 5.516325 4.371533 5.903954 3.041137 4.946523 5.466317 7.273449 5.733931 2.181877 7.234578 1.102705 7.466243 5.865345 4.853532 6.450445 5.512301 3.348004 4.684690 5.268131 6.161757 5.526241 6.433951 7.361582 8.032085 6.022128 6.692915 5.028615 2.511686 3.111357 7.048145 8.189721 1.788607 1.796712 0.000000 6.812347 7.690200 3.445515 6.035902 4.122077 5.599668 6.558055 5.912659 6.976838 5.596376 6.327229 4.189764 8.198562 6.424655 8.928678 8.687733 2.168558 9.088949 1.105837 6.337250 7.527621 5.706371 7.019795 7.423370 6.235700 6.145661 4.543566 8.984341 8.029775 7.476034 6.191735 8.391788 9.857270 9.308249 8.431261 9.579820 2.545957 2.546474 9.986663 9.463987 8.352213 0.000000 5.029311 6.766319 2.733830 5.181206 4.016663 4.719796 5.904589 4.643641 6.669359 4.048145 5.435856 3.626922 7.970108 4.725252 8.942001 7.760283 2.186163 8.426692 1.103921 5.733470 6.715421 4.493091 5.729970 7.074481 6.177972 4.648644 2.966160 8.575990 7.848087 5.803134 4.530908 8.613427 9.884278 9.279637 7.411952 8.558139 3.108348 2.550450 9.303033 8.889277 7.834873 1.789240 0.000000 6.040826 6.177017 2.789188 4.331400 2.851881 4.360388 5.529806 4.852435 5.923877 4.471955 4.784052 3.021895 7.318274 5.585063 8.057171 7.042203 2.180231 7.417873 1.102511 5.592010 6.445548 4.961222 5.919271 6.163439 5.285373 4.791402 3.467490 8.023588 7.371307 6.566725 5.643878 7.636307 9.072432 8.264655 6.731553 7.980246 2.515697 3.110888 8.271354 7.879994 6.664186 1.789016 1.796188 0.000000 C14H25BrO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.0513999999998 AuxInfo=1/0/N:15,18,19,13,16,17,9,10,7,8,14,11,12,6,1,4,5,2,3/E:(2,3)(5,6)(12,13)(16,17)(18,19)/CRV:12.3,13.3,16.1,17.1/rA:44BrOOO1O1CCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s2s4s6;s3s5s6;s9;s1s10;s13;s2;s3;s16;s17;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3495542 0.1388090 0.1164905 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= 13366 NPrTT= 65800 LenC2= 12152 LenP2D= 37844. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 1.52D-03 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 237 237 237 237 237 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -861.189594628499 -861.073817842314 0.115776786185 -861.445498057730 -0.371680215416 -861.298534826727 0.146963231004 -861.646905832408 -0.348371005681 -861.686498152511 -0.039592320103 -861.686916431298 -0.000418278788 -861.687044112188 -0.000127680890 -861.687084764903 -0.000040652715 -861.687088979205 -0.000004214302 -861.687089267323 -0.000000288118 -861.687089303095 -0.000000035771 -861.687089304534 -0.000000001440 -861.687089304826 -0.000000000292 -861.687089304842 -0.000000000015 -861.687089305 15 8.485598714977e+02 -5.103320426702e+03 1.844111167839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=432478841. IVT= 196177 IEndB= 196177 NGot= 939524096 MDV= 514131379 LenX= 514131379 LenY= 514072857 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523411 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=432295674. 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 2.04D+02 3.50D+00. AX will form 135 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.19D+02 2.81D+00. 132 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 2.85D-01 5.52D-02. 132 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 9.95D-05 9.85D-04. 63 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 5.96D-09 6.01D-06. 3 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 9.20D-13 1.11D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 3.61D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 599 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.643 -8.793 173.193 -10.763 -0.787 151.521 304.029 -14.655 261.976 -17.109 3.244 287.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4236.300S 2018-02-23T06:30:16.000+01:00 -18.81002 -18.80975 -18.76426 -18.76296 -10.03311 -10.03216 -9.96135 -9.96038 -9.95267 -9.95149 -9.91678 -9.90803 -9.90634 -9.89697 -9.89477 -9.89142 -9.88744 -9.88037 -1.01438 -1.00842 -0.93629 -0.93178 -0.77459 -0.74945 -0.71445 -0.70571 -0.70001 -0.68310 -0.64064 -0.60665 -0.60382 -0.58116 -0.56195 -0.54192 -0.52186 -0.51609 -0.49127 -0.46884 -0.43626 -0.42968 -0.42623 -0.42441 -0.42039 -0.41391 -0.40069 -0.39638 -0.39386 -0.38087 -0.37609 -0.36570 -0.36124 -0.35856 -0.35477 -0.35144 -0.34372 -0.34115 -0.33628 -0.32665 -0.32348 -0.31906 -0.31278 -0.31176 -0.30258 -0.29854 -0.29350 -0.28745 -0.27895 -0.27765 -0.26229 -0.25623 -0.23572 -0.23549 -0.23093 -0.22695 -0.05679 -0.05352 -0.04586 0.03216 0.03918 0.04247 0.05233 0.05830 0.08014 0.08276 0.08877 0.09787 0.09941 0.10355 0.11113 0.11572 0.12413 0.12484 0.12894 0.13545 0.14024 0.14148 0.14627 0.15714 0.15907 0.15996 0.16595 0.16873 0.17339 0.17573 0.17759 0.18194 0.18371 0.18630 0.18874 0.19250 0.19517 0.19619 0.20223 0.20352 0.20397 0.21753 0.22568 0.23021 0.23470 0.25253 0.25311 0.25572 0.25730 0.26583 0.27053 0.27740 0.28023 0.28588 0.28736 0.29784 0.30342 0.31415 0.32048 0.32089 0.32457 0.33148 0.34378 0.35019 0.35777 0.36997 0.37402 0.37818 0.38517 0.39931 0.40618 0.40976 0.41999 0.43050 0.43708 0.45448 0.45975 0.46487 0.47069 0.47427 0.48079 0.49135 0.50782 0.51368 0.52289 0.53720 0.54699 0.55892 0.57824 0.58580 0.60771 0.61723 0.66741 0.72205 0.74753 0.76114 0.77113 0.79468 0.80294 0.82846 0.83137 0.83771 0.84975 0.86533 0.87026 0.89085 0.90181 0.90761 0.93070 0.94236 0.94937 0.95480 0.96511 0.99775 1.02066 1.02238 1.03769 1.05238 1.05712 1.06601 1.07369 1.08188 1.08440 1.08684 1.09946 1.10122 1.11246 1.12436 1.13142 1.14613 1.15394 1.16445 1.18892 1.19496 1.21533 1.22438 1.26134 1.28132 1.29457 1.30530 1.35759 1.37194 1.51893 1.54148 1.71778 1.73183 1.78325 1.84581 6.63948 22.40208 22.48592 22.48741 22.50159 22.52152 22.54703 22.60476 22.61083 22.62099 22.63436 22.66714 22.67540 22.69260 22.71104 41.51326 41.51947 41.57596 41.60265 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Br O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.044222 -0.276018 -0.279683 -0.216238 -0.221573 0.123645 -0.410958 -0.415229 -0.374603 -0.334220 0.177577 0.185087 -0.352595 -0.708028 -0.701477 -0.263313 -0.261580 -0.664686 -0.665458 0.203282 0.221465 0.226075 0.214271 0.206131 0.225005 0.247316 0.251236 0.195534 0.192071 0.276686 0.281611 0.215081 0.215398 0.210956 0.235870 0.221978 0.234563 0.221735 0.218943 0.223395 0.258247 0.218177 0.228642 0.259903 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O O O C C C C C C C C C C C C C C -0.044222 -0.276018 -0.279683 -0.216238 -0.221573 0.123645 0.013789 0.025116 0.056533 0.164332 0.177577 0.185087 0.035010 -0.149731 -0.060042 0.194535 0.194718 0.035899 0.041264 0.00000 9.39467618e-01 3.58470268e-02 -1.16649061e+00 2.15643471e+02 -8.79269074e+00 1.73193401e+02 -1.07628488e+01 -7.87040622e-01 1.51521486e+02 -12.7358 -7.5930 -0.0006 -0.0004 -0.0004 1.7117 14.5199 22.5759 25.0536 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3088 21.4698 23.2728 29.6387 32.6072 44.0066 46.2361 54.1728 75.4182 87.6683 100.4197 104.6378 118.1787 140.7118 155.3813 169.8756 181.9535 208.2958 211.4317 227.1440 246.4807 248.8235 260.9485 272.5467 307.9432 323.2809 332.1301 360.6112 420.3733 435.1589 445.8645 520.1834 556.6277 629.4943 645.8675 704.9841 726.8714 737.7168 742.5594 755.2693 763.5052 791.1886 816.2060 818.3981 823.5933 837.9930 892.5445 896.0522 945.3723 972.6029 1006.0289 1010.3950 1023.7613 1035.7049 1047.1028 1071.5500 1077.2149 1079.5392 1088.2692 1096.9623 1098.4715 1112.4817 1124.5412 1147.7068 1155.3547 1156.8604 1202.0856 1223.8655 1237.9644 1262.9916 1272.7332 1275.7439 1279.8089 1290.2001 1295.6200 1298.9967 1326.6176 1333.7942 1349.3563 1352.2003 1356.6426 1364.7293 1390.6813 1392.3479 1393.6541 1444.9315 1449.5603 1455.4484 1456.1110 1462.5304 1463.2141 1463.9418 1465.9423 1473.0376 1475.5813 1477.1939 1484.8671 1484.9500 1487.0374 1617.4690 1648.7321 2961.0932 2973.8043 2978.2018 2990.0320 2992.1807 2992.8032 2993.5263 3005.9592 3021.9498 3028.0460 3029.0092 3036.7557 3044.1858 3052.1677 3061.1319 3071.7991 3073.2824 3086.0787 3086.9343 3087.2200 3093.4580 3094.7074 3118.6061 3119.4628 3130.2740 4.0631 2.2906 3.6927 3.2576 2.9644 3.0446 2.4773 3.0505 3.2692 3.9842 4.8996 5.9996 2.6115 2.9776 3.8554 4.0584 2.2057 1.5833 1.7715 1.2065 1.9132 1.8270 3.0818 5.1103 2.7627 3.1955 4.0010 5.5900 3.1648 3.2638 3.3661 6.1303 5.5008 4.7636 2.6898 3.4198 1.2138 3.9758 1.3421 2.6449 2.1073 1.3638 1.5566 1.4670 1.4715 3.3258 1.6856 1.8300 1.5109 5.7086 1.8866 2.6293 2.0389 3.3341 4.3376 3.4904 2.6700 2.1847 3.4632 2.1900 2.1802 1.3225 2.8623 5.1186 1.6683 1.6957 1.7822 1.1919 1.5797 1.3056 1.2372 1.1192 1.1162 1.1231 1.1260 1.2578 1.3715 1.3324 1.4056 1.2918 1.3245 1.4393 1.2147 1.2272 1.2288 1.0931 1.0849 1.0939 1.0936 1.0489 1.0792 1.0431 1.0686 1.0953 1.0705 1.0431 1.0520 1.0520 1.0762 10.1776 10.4797 1.0589 1.0365 1.0611 1.0603 1.0600 1.0362 1.0362 1.0990 1.0606 1.0594 1.0593 1.0989 1.0569 1.0994 1.1025 1.1005 1.1001 1.1038 1.0979 1.0982 1.1031 1.1031 1.1058 1.1057 1.1109 0.0004 0.0006 0.0012 0.0017 0.0019 0.0035 0.0031 0.0053 0.0110 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