Gaussian 09 GINC-KIMIK2028 CBGUSER 000212498 EM64L-G09RevD.01 18-Nov-2017 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 614.8568100000002 0 1 AuxInfo=1/0/N:18,19,20,10,17,14,15,13,16,11,9,12,21,2,3,1,8,5,6,7,4/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:35IIIOO1OO1NC3CC3C3C3CC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s4s11;s2s9;s4;s5s8;s3s12;s13s16;s10;s14;s15;s6s7s14;s10;s10;s14;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3203.inp" -scrdir="/scratch/" chk=000212498.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 000212498 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 35 127 127 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 5 5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 5 6 6 7 8 8 8 9 9 10 10 10 11 12 13 14 14 14 15 16 17 18 18 18 19 19 19 20 20 20 11 13 16 12 14 15 21 35 21 9 10 15 11 13 18 22 23 12 16 17 19 21 24 20 17 25 26 27 28 29 30 31 32 33 34 2.0986 2.102 2.0945 1.3636 1.4561 1.2155 1.3774 0.9958 1.2029 1.4361 1.4994 1.4198 1.4212 1.4026 1.5232 1.1181 1.1132 1.3978 1.4206 1.4033 1.5188 1.5288 1.117 1.4971 1.3801 1.0987 1.0968 1.0994 1.0959 1.1018 1.1 1.0991 1.099 1.1021 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 21 9 9 10 8 8 11 8 8 8 18 18 22 1 1 9 4 4 11 2 2 9 4 4 4 19 19 21 5 5 8 3 3 12 13 13 16 10 10 10 26 26 27 14 14 14 29 29 30 15 15 15 32 32 33 6 6 7 4 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 14 35 10 15 15 11 13 13 18 22 23 22 23 23 9 12 12 11 16 16 9 17 17 19 21 24 21 24 24 8 20 20 12 17 17 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 7 14 14 125.2761 112.5648 116.611 123.4063 119.9419 119.408 120.9108 119.6805 112.0315 107.158 108.9318 110.2361 110.7369 107.581 117.9474 122.8508 119.0235 131.8139 108.2922 119.8741 124.3022 114.857 120.839 101.4192 110.4001 109.5247 110.5949 112.7589 111.6847 118.7495 124.4554 116.7355 117.8672 121.2057 120.9264 119.3232 120.3233 120.3506 112.313 111.4222 110.7966 107.0379 107.6471 107.3844 111.6323 110.9595 111.1524 106.1765 108.4077 108.3182 112.6751 112.0711 109.8851 107.9255 107.2405 106.7563 120.5187 108.2049 131.2567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 35 35 10 10 15 15 9 9 9 15 15 15 9 9 10 10 8 8 13 13 8 8 11 11 8 8 8 22 22 22 23 23 23 1 1 9 9 4 4 11 11 2 2 9 9 4 4 4 21 21 21 24 24 24 4 4 19 19 24 24 5 5 5 8 8 8 3 3 12 12 4 4 4 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 12 12 14 14 14 21 21 9 9 9 9 10 10 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 18 18 18 18 18 18 18 18 18 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 17 17 17 17 11 16 19 21 24 7 14 11 13 11 13 18 22 23 18 22 23 5 20 5 20 1 12 1 12 2 17 2 17 26 27 28 26 27 28 26 27 28 4 16 4 16 3 17 3 17 16 25 16 25 29 30 31 29 30 31 29 30 31 6 7 6 7 6 7 32 33 34 32 33 34 13 25 13 25 -11.5604 170.1096 -177.2726 -60.0149 63.3625 1.476 -179.9617 77.8204 -101.8937 -104.512 75.7739 80.9237 -158.0483 -41.9379 -96.8295 24.1985 140.3089 -175.8755 6.806 1.718 -175.6005 11.6923 -173.0202 -168.59 6.6975 -3.9876 176.5174 176.2991 -3.1959 -62.4867 57.5952 177.0893 178.2804 -61.6377 57.8564 59.3468 179.4287 -61.0772 -9.4314 168.7398 175.5245 -6.3043 1.2956 -179.0135 -177.269 2.4219 179.7094 0.3233 -0.7504 179.8635 53.9256 -64.294 175.1029 -63.1903 178.5902 57.9871 170.9575 52.738 -67.8651 175.7487 -5.8989 -72.8188 105.5336 53.6341 -128.0136 -125.4171 112.6219 -5.8992 51.7318 -70.2293 171.2496 -179.1541 0.2318 1.1654 -179.4487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 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= 11476 NPrTT= 56718 LenC2= 10442 LenP2D= 33460. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 4.03D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00194 0.00388 0.00463 0.00517 0.00689 0.01077 0.01242 0.01678 0.01772 0.01917 0.01973 0.02034 0.02084 0.02155 0.02170 0.02198 0.02683 0.03275 0.03795 0.04121 0.04151 0.04973 0.05360 0.05485 0.05751 0.05802 0.05903 0.06156 0.06984 0.07327 0.07568 0.08075 0.09624 0.12868 0.13953 0.14070 0.14285 0.15244 0.15760 0.15970 0.15998 0.16003 0.16011 0.16025 0.16034 0.16067 0.16242 0.16280 0.18864 0.19649 0.21687 0.23072 0.23557 0.23905 0.24557 0.24815 0.24980 0.24988 0.25165 0.25381 0.26013 0.27068 0.28230 0.29274 0.29944 0.30027 0.30991 0.31765 0.32258 0.32327 0.32496 0.32724 0.33383 0.33464 0.33558 0.33693 0.33745 0.33776 0.33818 0.33871 0.33920 0.34252 0.34944 0.37963 0.40157 0.41273 0.42364 0.43853 0.44027 0.45469 0.47903 0.48225 0.48488 0.48865 0.51043 0.69586 0.83764 1.00952 RFO step: Lambda=-4.69577228D-08. 1 2 3 0.00174719 0.00000180 0.00000000 0.00000135 0.00000006 0.00000006 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 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 4.06512 4.05871 4.03503 2.64778 2.79625 2.39169 2.64663 1.88129 2.35337 2.70716 2.82662 2.66533 2.70599 2.68907 2.91076 2.08622 2.08778 2.68447 2.68788 2.66759 2.90314 2.89549 2.09243 2.87946 2.65642 2.06227 2.08479 2.08326 2.09026 2.08374 2.08295 2.08238 2.08719 2.08802 2.07842 2.13842 1.91407 2.07361 2.14552 2.06112 2.10216 2.13568 2.04535 1.98707 1.86141 1.87658 1.91152 1.93103 1.89286 2.05230 2.09222 2.13447 2.16705 2.04806 2.05935 2.12288 2.04135 2.11875 1.83302 1.95552 1.91981 1.96229 1.92046 1.87323 2.09723 2.14106 2.04471 2.09881 2.07321 2.11106 2.09402 2.09643 2.09261 1.95127 1.92590 1.90808 1.89699 1.89089 1.88937 1.92467 1.90311 1.92045 1.89448 1.91317 1.90764 1.95221 1.94036 1.88153 1.88475 1.90928 1.89492 2.14774 1.90359 2.23172 -1.17741 2.10889 -2.97793 -0.84273 1.23934 -0.00659 -3.13211 1.34304 -1.80009 -1.71465 1.42541 1.70958 -2.46344 -0.43608 -1.51184 0.59833 2.62569 3.13704 0.01538 0.07878 -3.04287 0.15095 -3.08915 -2.98919 0.05390 -0.00687 -3.12619 3.13324 0.01392 -1.10500 1.00844 3.08450 3.09626 -1.07348 1.00258 1.01061 3.12405 -1.08307 -0.04578 2.95024 -3.08669 -0.09067 -0.05936 3.06675 -3.06541 0.06070 3.12058 -0.00380 -0.04229 3.11652 1.06083 -1.01769 -3.10978 -1.06997 3.13470 1.04261 3.12631 1.04779 -1.04430 3.09912 -0.02540 -1.12431 2.03435 0.98987 -2.13466 -2.24495 1.92972 -0.14529 0.87617 -1.23235 2.97583 3.13012 -0.02865 0.00378 3.12820 0.00001 0.00000 0.00000 0.00004 0.00010 0.00000 0.00006 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00003 0.00001 0.00000 0.00017 -0.00007 0.00004 0.00001 -0.00005 0.00000 -0.00005 0.00004 0.00004 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00008 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00009 -0.00004 -0.00018 0.00015 0.00007 -0.00005 0.00002 0.00003 0.00007 -0.00007 0.00005 0.00004 -0.00006 -0.00004 -0.00003 0.00009 -0.00006 0.00004 -0.00007 0.00003 -0.00003 0.00002 0.00000 -0.00008 -0.00014 -0.00004 0.00011 0.00006 0.00009 0.00004 0.00007 -0.00011 0.00002 -0.00005 0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00006 -0.00003 -0.00001 -0.00005 0.00002 -0.00007 0.00002 0.00000 0.00008 -0.00003 0.00000 0.00004 -0.00015 0.00005 0.00006 0.00005 -0.00004 0.00001 0.00004 -0.00006 0.00027 0.00031 -0.00001 0.00000 -0.00001 -0.00004 0.00021 0.00018 0.00020 -0.00044 -0.00042 -0.00183 -0.00178 -0.00183 -0.00123 -0.00119 -0.00124 0.00055 0.00061 -0.00005 0.00001 0.00015 0.00017 0.00013 0.00015 -0.00037 -0.00024 -0.00035 -0.00022 0.00000 0.00004 0.00008 0.00001 0.00005 0.00009 0.00007 0.00010 0.00014 0.00007 0.00003 0.00006 0.00001 -0.00007 -0.00015 -0.00004 -0.00011 0.00024 0.00030 0.00012 0.00018 -0.00031 -0.00039 -0.00040 -0.00016 -0.00023 -0.00024 -0.00038 -0.00045 -0.00046 0.00050 0.00076 0.00038 0.00064 0.00058 0.00084 -0.00138 -0.00138 -0.00127 -0.00144 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0.00025 0.00007 0.00005 0.00008 0.00001 -0.00009 0.00007 -0.00008 0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00007 -0.00005 -0.00001 -0.00007 0.00002 -0.00005 0.00004 -0.00001 0.00007 -0.00003 -0.00001 0.00022 -0.00029 0.00000 0.00006 0.00010 -0.00010 -0.00004 0.00001 0.00002 -0.00029 -0.00023 -0.00122 -0.00105 -0.00116 0.00008 0.00030 0.00002 0.00005 -0.00077 -0.00073 -0.00259 -0.00259 -0.00264 -0.00184 -0.00184 -0.00189 0.00081 0.00071 0.00004 -0.00006 0.00031 0.00019 0.00027 0.00016 -0.00031 -0.00018 -0.00027 -0.00014 0.00011 0.00017 0.00020 0.00020 0.00027 0.00030 0.00026 0.00032 0.00035 -0.00014 -0.00020 -0.00002 -0.00008 -0.00001 -0.00009 0.00005 -0.00003 0.00017 0.00021 0.00004 0.00009 -0.00062 -0.00069 -0.00070 -0.00056 -0.00063 -0.00064 -0.00083 -0.00090 -0.00091 0.00097 0.00121 0.00093 0.00116 0.00120 0.00143 -0.00318 -0.00321 -0.00292 -0.00308 -0.00311 -0.00282 -0.00003 -0.00008 0.00005 0.00000 4.06510 4.05878 4.03507 2.64788 2.79657 2.39164 2.64676 1.88130 2.35332 2.70713 2.82656 2.66538 2.70603 2.68910 2.91076 2.08620 2.08779 2.68448 2.68784 2.66758 2.90310 2.89541 2.09243 2.87950 2.65644 2.06226 2.08482 2.08327 2.09027 2.08374 2.08293 2.08239 2.08714 2.08804 2.07843 2.13820 1.91397 2.07345 2.14565 2.06120 2.10211 2.13575 2.04533 1.98720 1.86126 1.87667 1.91154 1.93095 1.89285 2.05228 2.09225 2.13445 2.16697 2.04811 2.05938 2.12287 2.04134 2.11877 1.83291 1.95541 1.91966 1.96255 1.92052 1.87327 2.09731 2.14107 2.04462 2.09889 2.07313 2.11107 2.09400 2.09642 2.09263 1.95131 1.92597 1.90803 1.89698 1.89082 1.88939 1.92462 1.90315 1.92044 1.89455 1.91314 1.90764 1.95243 1.94007 1.88153 1.88482 1.90939 1.89482 2.14771 1.90360 2.23174 -1.17770 2.10866 -2.97915 -0.84378 1.23818 -0.00651 -3.13181 1.34306 -1.80003 -1.71542 1.42468 1.70699 -2.46604 -0.43872 -1.51368 0.59648 2.62380 3.13785 0.01609 0.07882 -3.04293 0.15125 -3.08896 -2.98892 0.05406 -0.00717 -3.12636 3.13297 0.01378 -1.10490 1.00861 3.08470 3.09647 -1.07322 1.00288 1.01086 3.12436 -1.08272 -0.04593 2.95004 -3.08671 -0.09074 -0.05938 3.06666 -3.06536 0.06067 3.12074 -0.00359 -0.04225 3.11661 1.06022 -1.01838 -3.11048 -1.07052 3.13406 1.04197 3.12548 1.04689 -1.04521 3.10009 -0.02420 -1.12338 2.03551 0.99107 -2.13322 -2.24813 1.92651 -0.14821 0.87309 -1.23546 2.97301 3.13009 -0.02873 0.00383 3.12819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000012 0.008818 0.001747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.203404e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 5 6 6 7 8 8 8 9 9 10 10 10 11 12 13 14 14 14 15 16 17 18 18 18 19 19 19 20 20 20 11 13 16 12 14 15 21 35 21 9 10 15 11 13 18 22 23 12 16 17 19 21 24 20 17 25 26 27 28 29 30 31 32 33 34 2.1512 2.1478 2.1352 1.4011 1.4797 1.2656 1.4005 0.9955 1.2453 1.4326 1.4958 1.4104 1.4319 1.423 1.5403 1.104 1.1048 1.4206 1.4224 1.4116 1.5363 1.5322 1.1073 1.5237 1.4057 1.0913 1.1032 1.1024 1.1061 1.1027 1.1022 1.1019 1.1045 1.1049 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 21 9 9 10 8 8 11 8 8 8 18 18 22 1 1 9 4 4 11 2 2 9 4 4 4 19 19 21 5 5 8 3 3 12 13 13 16 10 10 10 26 26 27 14 14 14 29 29 30 15 15 15 32 32 33 6 6 7 4 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 14 35 10 15 15 11 13 13 18 22 23 22 23 23 9 12 12 11 16 16 9 17 17 19 21 24 21 24 24 8 20 20 12 17 17 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 7 14 14 122.5226 109.6681 118.809 122.9293 118.0935 120.4446 122.3655 117.1898 113.851 106.6511 107.5202 109.5219 110.6397 108.453 117.5882 119.8754 122.2962 124.1628 117.3453 117.9923 121.6322 116.9608 121.3954 105.0241 112.043 109.997 112.4311 110.034 107.328 120.1626 122.6736 117.1534 120.2531 118.7861 120.955 119.9782 120.1168 119.8976 111.7996 110.3459 109.3249 108.6896 108.3399 108.2531 110.2756 109.04 110.0339 108.5459 109.6167 109.2998 111.8532 111.1744 107.8038 107.9884 109.3939 108.571 123.0566 109.0679 127.868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 35 35 10 10 15 15 9 9 9 15 15 15 9 9 10 10 8 8 13 13 8 8 11 11 8 8 8 22 22 22 23 23 23 1 1 9 9 4 4 11 11 2 2 9 9 4 4 4 21 21 21 24 24 24 4 4 19 19 24 24 5 5 5 8 8 8 3 3 12 4 4 4 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 12 12 14 14 14 21 21 9 9 9 9 10 10 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 18 18 18 18 18 18 18 18 18 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 17 17 17 11 16 19 21 24 7 14 11 13 11 13 18 22 23 18 22 23 5 20 5 20 1 12 1 12 2 17 2 17 26 27 28 26 27 28 26 27 28 4 16 4 16 3 17 3 17 16 25 16 25 29 30 31 29 30 31 29 30 31 6 7 6 7 6 7 32 33 34 32 33 34 13 25 13 -67.4606 120.8305 -170.6228 -48.285 71.0092 -0.3775 -179.4567 76.9505 -103.1374 -98.242 81.6701 97.9518 -141.1449 -24.9856 -86.6218 34.2816 150.4409 179.739 0.8812 4.514 -174.3438 8.6485 -176.9952 -171.268 3.0882 -0.3935 -179.1174 179.5213 0.7974 -63.3119 57.7792 176.729 177.4028 -61.5061 57.4437 57.9035 178.9946 -62.0555 -2.6233 169.0361 -176.8542 -5.1949 -3.4013 175.7118 -175.6353 3.4778 178.7958 -0.2177 -2.4232 178.5633 60.7813 -58.3092 -178.177 -61.3046 179.6049 59.7371 179.1244 60.0339 -59.8339 177.5667 -1.4556 -64.4181 116.5596 56.7156 -122.3068 -128.6262 110.5648 -8.3242 50.2006 -70.6084 170.5026 179.3427 -1.6415 0.2169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 614.8568100000002 AuxInfo=1/0/N:18,19,20,10,17,14,15,13,16,11,9,12,21,2,3,1,8,5,6,7,4/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:35IIIOO1OO1NC3CC3C3C3CC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s4s11;s2s9;s4;s5s8;s3s12;s13s16;s10;s14;s15;s6s7s14;s10;s10;s14;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.107334 0.000000 6.072334 5.972577 0.000000 3.532166 6.225058 2.882124 0.000000 4.549966 4.380722 8.426027 7.044782 0.000000 3.694634 8.650842 6.282013 3.636075 7.959144 0.000000 3.667628 6.957435 4.981872 2.869100 7.117827 2.242052 0.000000 3.182984 3.364505 6.325918 4.973357 2.270108 6.230570 5.065174 0.000000 3.036416 3.115899 4.892030 3.751621 3.596382 5.688548 4.346569 1.436089 0.000000 3.614674 4.161882 7.065935 5.565037 2.762930 6.089460 4.829192 1.499421 2.497933 0.000000 2.098614 4.432777 4.354866 2.520877 4.538278 4.421678 3.342612 2.467124 1.421247 3.240538 0.000000 3.088746 4.895736 3.030927 1.363638 5.857223 4.318760 3.120940 3.736303 2.429265 4.455874 1.397764 0.000000 4.353897 2.102005 4.362077 4.138989 4.360895 6.665736 5.071019 2.469648 1.402613 3.450988 2.441607 2.797560 0.000000 3.253862 7.346066 4.212508 1.456125 7.442092 2.355897 2.491883 5.509233 4.542719 5.894899 3.147915 2.504651 5.247151 0.000000 3.831131 3.639542 7.255386 5.967834 1.215531 7.277465 6.356097 1.419770 2.514605 2.527667 3.489131 4.749530 3.284127 6.486796 0.000000 4.405380 4.295749 2.094492 2.256897 6.343944 5.568130 4.087929 4.232733 2.798229 5.042022 2.439240 1.420587 2.402256 3.662836 5.188011 0.000000 4.910767 2.977821 3.047458 3.561732 5.723762 6.620728 4.971698 3.756492 2.440173 4.648810 2.826695 2.436809 1.403269 4.896147 4.599666 1.380123 0.000000 5.025653 3.743169 7.369954 6.370194 3.525334 7.117009 5.510842 2.506351 3.230529 1.523183 4.222894 5.202650 3.634143 6.882318 3.412558 5.445084 4.789602 0.000000 4.729711 8.519285 4.289140 2.302738 8.933486 2.975087 3.418431 6.972910 5.910647 7.365413 4.554536 3.638679 6.428940 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0.13155 0.11353 0.11710 0.50303 0.24502 0.51112 0.26139 0.50115 0.22659 0.50893 0.21484 0.51415 0.25384 0.51043 0.24016 0.51315 0.26305 0.50661 0.24436 0.50860 0.24263 0.50777 0.25169 0.50791 0.23931 0.50394 0.24633 0.50532 0.23314 0.46858 0.14374 4.4811 0.4084 0.1084 4.5010 -167.0093 -164.5146 -163.1120 15.5818 1.7682 -6.3601 -2.1307 0.3641 1.7666 15.5818 1.7682 -6.3601 219.6228 216.3753 -118.2482 69.1912 18.0791 -60.9402 27.6322 98.0474 -60.0059 -2.8047 -7131.2753 -4067.4112 -1268.3161 299.8590 149.3369 91.4380 126.4481 70.4381 166.4562 -1898.8065 -1319.3370 -900.4791 -53.5318 22.6869 45.4824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 614.8568100000002 AuxInfo=1/0/N:18,19,20,10,17,14,15,13,16,11,9,12,21,2,3,1,8,5,6,7,4/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:35IIIOO1OO1NC3CC3C3C3CC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s4s11;s2s9;s4;s5s8;s3s12;s13s16;s10;s14;s15;s6s7s14;s10;s10;s14;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.190324 0.000000 6.171604 6.067028 0.000000 3.354705 6.384019 3.199788 0.000000 4.512997 4.564878 8.523735 6.966645 0.000000 5.069272 8.407609 5.549908 3.706562 8.830988 0.000000 4.925556 6.498195 3.668702 2.878497 7.935916 2.327049 0.000000 3.233059 3.373537 6.422746 4.979581 2.320558 6.778886 5.659739 0.000000 3.087249 3.137464 4.990250 3.800942 3.640870 5.953312 4.552704 1.432568 0.000000 3.621345 4.162011 7.267525 5.640164 2.761570 6.592479 5.744220 1.495781 2.520876 0.000000 2.151168 4.459673 4.427840 2.493315 4.551656 4.864327 3.740644 2.486281 1.431946 3.286256 0.000000 3.112854 4.988526 3.105273 1.401147 5.906676 4.322561 2.919160 3.799627 2.498429 4.572901 1.420559 0.000000 4.414103 2.147778 4.407780 4.240130 4.492024 6.501985 4.672489 2.501940 1.422996 3.518027 2.436710 2.842687 0.000000 3.559481 7.361989 4.191192 1.479711 7.620006 2.389839 2.498245 5.634294 4.634912 5.947657 3.283354 2.526281 5.245236 0.000000 3.794272 3.766600 7.281293 5.853442 1.265628 8.001250 6.940411 1.410434 2.497664 2.492720 3.449536 4.742704 3.346880 6.635155 0.000000 4.431745 4.398048 2.135247 2.411901 6.421572 5.123544 3.192967 4.288191 2.855784 5.171243 2.436764 1.422367 2.439625 3.590466 5.196442 0.000000 4.952547 3.058563 3.070189 3.711229 5.831464 6.162022 4.101747 3.793261 2.471937 4.751144 2.813576 2.460906 1.411625 4.835608 4.632446 1.405718 0.000000 5.140562 3.858585 7.953967 6.805242 3.352082 7.507657 6.453586 2.544241 3.455406 1.540307 4.491305 5.625127 3.957232 7.126504 3.327197 5.926361 5.222420 0.000000 4.718406 8.697989 4.595435 2.393378 8.960515 2.963271 3.541531 7.062216 6.032008 7.446277 4.649801 3.738963 6.562166 1.536278 7.961710 4.612266 5.974413 8.655975 0.000000 4.168922 3.932521 6.888978 5.727477 2.450676 8.481422 7.288511 2.504544 2.888722 3.877809 3.649594 4.683873 3.426378 6.765100 1.523743 4.982369 4.451161 4.707871 7.926269 0.000000 4.408938 7.242597 4.237775 2.497814 8.015500 1.400537 1.245347 5.856741 4.849855 5.917185 3.753978 3.010812 5.271274 1.532226 7.064085 3.731311 4.819571 6.850887 2.550344 7.402469 0.000000 3.628334 5.054552 8.132500 6.204437 2.416927 7.094467 6.536001 2.098209 3.320318 1.103982 3.899803 5.270280 4.457119 6.427710 2.573745 6.028956 5.700066 2.174352 7.870875 4.035739 6.540644 0.000000 3.257267 4.652293 6.807197 5.019779 3.765976 5.544657 4.840611 2.110198 2.575297 1.104808 2.933556 4.082000 3.616023 5.120315 3.339401 4.803886 4.621434 2.189255 6.635183 4.561347 4.960588 1.792066 0.000000 2.825053 7.510340 5.150970 2.129829 7.123272 2.591152 3.176927 5.312828 4.556131 5.490483 3.190412 2.915330 5.434499 1.107265 6.259575 4.205405 5.304042 6.779363 2.179835 6.525055 2.141115 5.807800 4.656120 0.000000 6.041233 3.089324 3.118569 4.577569 6.587993 6.919675 4.718688 4.673718 3.457126 5.608588 3.904786 3.446746 2.174760 5.705677 5.422439 2.167096 1.091305 5.863004 6.739222 5.149783 5.577006 6.595649 5.535086 6.275513 0.000000 5.511215 3.251979 7.358787 6.614436 4.114623 7.295969 5.977776 2.861677 3.350051 2.202668 4.445759 5.370614 3.485489 6.989435 3.826055 5.441453 4.626832 1.103221 8.516829 5.008353 6.558407 3.104636 2.542773 6.807177 5.138189 0.000000 5.699376 3.750708 8.549962 7.508044 2.879646 8.520611 7.395409 2.797323 3.896551 2.183722 5.086505 6.273191 4.294935 7.963609 3.114805 6.497244 5.650579 1.102413 9.475604 4.462642 7.799338 2.525971 3.102335 7.611624 6.213458 1.792165 0.000000 5.649449 4.889177 8.734750 7.443430 4.080189 7.649701 6.833073 3.481141 4.384439 2.173402 5.247257 6.362760 4.954709 7.569819 4.247689 6.753869 6.147830 1.106118 9.097435 5.697136 7.179453 2.485981 2.533304 7.144567 6.793679 1.791237 1.789604 0.000000 5.522774 8.777389 3.970694 2.639732 9.546225 3.386802 3.517795 7.547275 6.378671 8.017391 5.079290 3.930936 6.680679 2.179472 8.470871 4.480980 5.877465 9.131476 1.102670 8.336866 2.816776 8.550962 7.224176 3.095683 6.496094 8.871429 9.943702 9.626775 0.000000 4.581100 8.953346 4.988072 2.599880 8.881466 3.941673 4.457757 7.164392 6.195030 7.677362 4.780792 3.979530 6.807544 2.163317 7.895968 4.932322 6.280831 8.989313 1.102247 7.719062 3.492255 8.004032 6.966923 2.502296 7.079233 8.939360 9.728446 9.485423 1.789969 0.000000 5.248513 9.521447 5.534863 3.368921 9.603427 2.654720 3.926509 7.732702 6.798422 7.940112 5.420999 4.635908 7.404184 2.175854 8.680899 5.552560 6.881616 9.137884 1.101950 8.772360 2.800352 8.305360 7.047304 2.515931 7.655975 9.033540 10.017021 9.463294 1.801679 1.797814 0.000000 3.503963 4.452815 6.239184 4.866003 3.225509 7.839024 6.745177 2.761849 2.740817 4.168525 3.072056 3.979234 3.410825 5.947911 2.189657 4.422147 4.184340 5.235037 7.005282 1.104492 6.744552 4.349086 4.619085 5.731737 4.981847 5.486299 5.190843 6.191808 7.421798 6.722286 7.878391 0.000000 4.936515 3.184627 6.565471 5.943492 3.124020 8.800487 7.346406 2.892240 2.996893 4.307314 3.954636 4.786867 3.040750 7.099882 2.181501 4.760204 3.991244 4.874308 8.259566 1.104930 7.626007 4.677837 4.987123 7.016838 4.497903 4.961772 4.575440 5.942012 8.537449 8.118006 9.164527 1.787330 0.000000 4.833300 4.780784 7.875610 6.642504 2.547968 9.424468 8.337910 3.395961 3.961714 4.616392 4.647383 5.690845 4.508486 7.661316 2.134551 6.029847 5.515966 5.396665 8.758698 1.099853 8.386656 4.558717 5.388927 7.349990 6.165510 5.820933 4.992336 6.326396 9.211006 8.456198 9.592172 1.798983 1.790145 0.000000 5.788390 8.547921 5.883886 4.455550 9.241917 0.995536 2.417250 7.144940 6.342798 6.828651 5.410408 4.890146 6.778862 3.269779 8.442315 5.517351 6.434052 7.567710 3.864988 9.014817 1.972599 7.393428 5.753191 3.510405 7.105799 7.271128 8.621464 7.626297 4.126958 4.887111 3.537155 8.455120 9.272231 9.992073 0.000000 0.1414160 0.1026124 0.0687311 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11476 NPrTT= 56718 LenC2= 10363 LenP2D= 33043. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 3.90D-04 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -892.175758430488 -891.617791735611 0.557966694877 -892.209592897036 -0.591801161424 -892.462894110487 -0.253301213451 -892.543166305857 -0.080272195370 -892.580300221502 -0.037133915645 -892.584879750945 -0.004579529443 -892.585571157937 -0.000691406992 -892.585628361094 -0.000057203158 -892.585632672622 -0.000004311527 -892.585633690670 -0.000001018049 -892.585633864556 -0.000000173886 -892.585633893080 -0.000000028524 -892.585633897308 -0.000000004227 -892.585633898073 -0.000000000766 -892.585633898173 -0.000000000099 -892.585633898172 0.000000000001 -892.585633898175 -0.000000000004 -892.585633898 18 8.655594272678e+02 -5.329675983717e+03 1.941819140941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=432478419. IVT= 195755 IEndB= 195755 NGot= 939524096 MDV= 514131801 LenX= 514131801 LenY= 514073279 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. 1.76300297e+00 1.60696263e-01 4.26353849e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 53 53 53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006714989 0.019502000 0.004054112 -0.015317185 -0.002815445 -0.002341625 0.006457477 -0.015724439 0.000327176 0.011276636 0.015525660 0.004588997 -0.053833100 0.048108334 -0.009597462 0.016832218 0.021662485 0.007521911 -0.039866274 -0.036475963 -0.046687189 0.007313391 -0.003558689 -0.000259600 -0.016008683 0.014924491 0.001575900 0.000095732 0.010278369 0.006572750 -0.001981070 -0.007449517 -0.002055804 0.000495247 -0.016991366 -0.000416817 0.002895842 -0.006395153 -0.001470130 0.002266760 -0.005901398 0.005326538 0.046772062 -0.033442943 -0.005866807 -0.003237016 0.003630846 -0.001018751 -0.006751048 -0.015788226 0.001495508 -0.006263473 -0.003789959 -0.003701124 0.018656520 0.000715366 0.001907294 -0.001181616 -0.005919888 0.018376287 0.028557604 0.027249417 0.036616120 0.003554727 -0.008350686 0.001058976 -0.003578824 -0.001820508 0.002947836 0.007478988 -0.003329751 -0.010467128 0.001439320 0.004452891 0.000131696 0.003693807 -0.003690426 -0.000812377 -0.002233800 0.001388931 0.001930570 0.000886104 0.003928515 -0.005570466 -0.002835632 0.000708943 -0.002825420 -0.002300501 0.001024151 0.002827773 0.001054343 0.002537531 0.000027506 0.004477673 -0.000421930 -0.001197894 0.000820725 -0.001606735 -0.000828648 -0.001280885 0.001874067 -0.003211524 -0.001641078 -0.004038974 0.001041818 0.053833100 0.014341894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -892.611742573725 -892.611772990341 -0.000030416616 -892.611772794016 0.000000196325 -892.611773106116 -0.000000312100 -892.611773151034 -0.000000044918 -892.611773161790 -0.000000010756 -892.611773162313 -0.000000000523 -892.611773162338 -0.000000000025 -892.611773162349 -0.000000000010 -892.611773162 9 8.646005582170e+02 -5.275259701400e+03 1.915268291967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=432478419. IVT= 195755 IEndB= 195755 NGot= 939524096 MDV= 514131801 LenX= 514131801 LenY= 514073279 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 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 -18.834325 -18.813952 -18.793506 -18.734185 -14.041610 -10.061262 -10.007010 -10.003195 -10.000809 -9.989013 -9.985263 -9.980341 -9.977939 -9.946485 -9.934795 -9.912653 -9.897037 -9.882601 -1.042754 -0.993084 -0.962497 -0.949472 -0.874631 -0.815155 -0.753553 -0.733796 -0.717062 -0.695997 -0.665654 -0.658526 -0.648294 -0.641340 -0.632382 -0.585462 -0.573888 -0.571738 -0.553342 -0.521835 -0.494553 -0.479077 -0.468643 -0.453345 -0.437911 -0.430785 -0.424190 -0.420251 -0.400034 -0.397371 -0.392360 -0.387010 -0.378693 -0.367869 -0.365293 -0.362868 -0.353685 -0.348504 -0.344662 -0.341185 -0.337415 -0.331761 -0.323496 -0.312784 -0.302295 -0.300828 -0.295232 -0.288463 -0.271524 -0.258088 -0.252876 -0.250232 -0.247166 -0.238573 -0.230733 -0.223135 -0.213609 -0.201388 -0.111859 -0.082177 -0.075505 -0.074900 -0.069216 -0.065833 -0.026348 0.005040 0.021318 0.024437 0.028090 0.031548 0.037421 0.040743 0.042660 0.048156 0.050988 0.056476 0.060943 0.098426 0.100820 0.109428 0.117241 0.123789 0.133485 0.137549 0.140546 0.146301 0.152832 0.155795 0.161535 0.164589 0.168762 0.172882 0.176299 0.177480 0.181914 0.187621 0.194124 0.204658 0.209275 0.210319 0.234575 0.238301 0.243942 0.249561 0.257055 0.270131 0.271481 0.275100 0.279134 0.285329 0.294372 0.303585 0.305175 0.313443 0.326381 0.336908 0.339914 0.349460 0.350485 0.358949 0.361061 0.374575 0.378387 0.385185 0.392194 0.396564 0.409945 0.415730 0.422114 0.424775 0.429994 0.438633 0.446169 0.451653 0.468218 0.473008 0.475354 0.495184 0.502068 0.504977 0.526119 0.540899 0.552719 0.561337 0.588719 0.601277 0.606321 0.610666 0.633306 0.668007 0.681161 0.689376 0.702553 0.723805 0.741627 0.760368 0.787471 0.796550 0.798693 0.810844 0.822276 0.834183 0.840507 0.857391 0.874024 0.881473 0.891641 0.910088 0.913653 0.940032 0.955940 0.975110 0.982912 0.999075 1.008422 1.021031 1.035663 1.054230 1.064221 1.065590 1.089596 1.099056 1.107393 1.110076 1.122713 1.127470 1.137849 1.169081 1.176431 1.236125 1.240645 1.260123 1.282801 1.303127 1.342292 1.366271 1.372807 1.526948 1.581288 1.682327 1.685430 1.781711 12.770378 13.888166 14.232955 22.251215 22.356878 22.426747 22.515985 22.530517 22.542420 22.558625 22.611838 22.622870 22.638681 22.651887 22.663189 22.773652 31.546212 41.433369 41.514034 41.551690 41.558574 29.116055 29.116065 29.116641 29.117502 22.045588 15.956904 15.956315 15.958813 15.958858 15.956113 15.955934 15.956231 15.956054 15.953843 15.958873 15.955813 15.954557 15.956854 2.501113 2.521412 2.867184 2.411916 2.000426 1.619158 1.581070 1.386819 1.426543 1.423947 1.046880 0.943530 0.953705 1.236167 1.604935 1.602490 1.490890 1.452181 1.528774 1.672070 1.499261 1.422295 1.425070 1.357323 2.123079 1.425426 1.545515 1.329231 1.107646 1.219561 1.424191 1.064281 1.826921 1.279323 1.175964 1.363142 1.290473 1.433391 1.292564 1.461302 1.398086 1.619392 1.373447 1.244018 1.456747 2.263913 1.102500 1.294271 2.066617 1.327639 1.143265 0.770499 0.698158 0.866503 0.900420 1.383135 1.818152 2.289334 1.266114 1.604578 1.646448 2.058602 1.374096 1.283574 2.102351 1.440588 0.484085 0.801702 0.791447 0.584770 0.427307 0.502932 0.569856 0.639585 1.012729 0.315762 1.367382 1.534151 1.927912 1.239690 1.412362 1.974048 1.474355 1.425702 1.383668 1.284822 1.400010 1.331352 1.261590 1.000443 1.459443 1.213764 1.252714 1.233233 1.261520 1.185599 1.306309 1.192500 1.574713 1.373498 1.484668 1.213941 2.079658 1.427181 1.514934 1.568479 1.503036 1.451383 1.464460 1.652349 1.524706 1.695048 1.819609 1.947310 1.572918 1.644771 1.629910 1.724853 1.752555 2.037953 1.937372 1.897889 1.798486 1.753349 2.176252 2.086512 1.922141 1.867377 2.058975 1.688292 2.493385 2.388813 1.849771 2.050759 2.471347 2.124400 2.567971 2.017142 1.871611 2.429787 3.431613 2.005711 2.450270 2.211121 2.042298 2.177482 2.209985 3.079047 2.470044 2.306287 2.304577 2.275806 2.349808 2.282911 1.836308 2.135349 2.114571 2.534352 1.944954 1.975805 2.409199 2.259205 2.499437 2.687385 2.716391 2.375114 2.747086 2.648630 2.586269 2.916634 2.940604 2.771956 2.792854 2.806191 2.772128 2.534357 2.737227 2.758995 2.740869 2.704766 2.580656 2.633577 2.776142 2.558675 2.582393 2.618812 2.696990 2.798070 2.595225 2.217877 2.660486 2.696050 2.439130 2.551185 2.525386 2.705374 2.784330 4.169217 4.809082 5.119266 5.204216 5.413709 2.853343 2.997257 3.037787 57.384950 57.405569 57.403173 57.369847 57.400953 57.398217 57.368128 57.382109 57.377734 57.362699 57.371514 57.361501 57.380269 80.071335 105.853555 105.840740 105.841781 105.844057 8.646005582170D+02 PT9073.600S 2017-11-18T13:41:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 I I I O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.182813 0.156029 0.166749 -0.276873 -0.225202 -0.412035 -0.165852 -0.281526 0.697230 -0.345383 -0.667680 0.772133 -0.561437 -0.090714 0.194120 -0.660556 -0.089900 -0.674045 -0.718777 -0.780628 0.158281 0.251956 0.227488 0.272264 0.276232 0.232010 0.249419 0.223801 0.249031 0.248772 0.240547 0.252779 0.249730 0.261539 0.387687 0.00000 -10.06126 -10.00701 -10.00319 -10.00081 -9.98901 -9.98526 -9.98034 -9.97794 -9.94649 -9.93479 -9.91265 -9.89704 -9.88260 -1.04275 -0.99308 -0.96250 -0.94947 -0.87463 -0.81515 -0.75355 -0.73380 -0.71706 -0.69600 -0.66565 -0.65853 -0.64829 -0.64134 -0.63238 -0.58546 -0.57389 -0.57174 -0.55334 -0.52184 -0.49455 -0.47908 -0.46864 -0.45334 -0.43791 -0.43079 -0.42419 -0.42025 -0.40003 -0.39737 -0.39236 -0.38701 -0.37869 -0.36787 -0.36529 -0.36287 -0.35369 -0.34850 -0.34466 -0.34119 -0.33742 -0.33176 -0.32350 -0.31278 -0.30229 -0.30083 -0.29523 -0.28846 -0.27152 -0.25809 -0.25288 -0.25023 -0.24717 -0.23857 -0.23073 -0.22314 -0.21361 -0.20139 -0.11186 -0.08218 -0.07550 -0.07490 -0.06922 -0.06583 -0.02635 0.00504 0.02132 0.02444 0.02809 0.03155 0.03742 0.04074 0.04266 0.04816 0.05099 0.05648 0.06094 0.09843 0.10082 0.10943 0.11724 0.12379 0.13348 0.13755 0.14055 0.14630 0.15283 0.15579 0.16153 0.16459 0.16876 0.17288 0.17630 0.17748 0.18191 0.18762 0.19412 0.20466 0.20927 0.21032 0.23458 0.23830 0.24394 0.24956 0.25706 0.27013 0.27148 0.27510 0.27913 0.28533 0.29437 0.30359 0.30518 0.31344 0.32638 0.33691 0.33991 0.34946 0.35048 0.35895 0.36106 0.37457 0.37839 0.38518 0.39219 0.39656 0.40995 0.41573 0.42211 0.42478 0.42999 0.43863 0.44617 0.45165 0.46822 0.47301 0.47535 0.49518 0.50207 0.50498 0.52612 0.54090 0.55272 0.56134 0.58872 0.60128 0.60632 0.61067 0.63331 0.66801 0.68116 0.68938 0.70255 0.72380 0.74163 0.76037 0.78747 0.79655 0.79869 0.81084 0.82228 0.83418 0.84051 0.85739 0.87402 0.88147 0.89164 0.91009 0.91365 0.94003 0.95594 0.97511 0.98291 0.99907 1.00842 1.02103 1.03566 1.05423 1.06422 1.06559 1.08960 1.09906 1.10739 1.11008 1.12271 1.12747 1.13785 1.16908 1.17643 1.23613 1.24065 1.26012 1.28280 1.30313 1.34229 1.36627 1.37281 1.52695 1.58129 1.68233 1.68543 1.78171 12.77038 13.88817 14.23296 22.25122 22.35688 22.42675 22.51598 22.53052 22.54242 22.55863 22.61184 22.62287 22.63868 22.65189 22.66319 22.77365 31.54621 41.43337 41.51403 41.55169 41.55857 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|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 -18.83432 -18.81395 -18.79351 -18.73418 -14.04161 -10.06126 -10.00701 -10.00319 -10.00081 -9.98901 -9.98526 -9.98034 -9.97794 -9.94649 -9.93479 -9.91265 -9.89704 -9.88260 -1.04275 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.03890 0.96511 1.07376 0.72752 1.01918 0.80864 0.34918 0.78142 0.03677 0.01577 0.02816 1.03774 0.96209 0.76522 1.02031 1.03855 0.38885 0.74707 0.81526 0.01344 0.03244 0.03099 1.03594 0.96193 0.88389 0.87880 1.06084 0.55527 0.55013 0.83768 0.02252 0.02913 0.02961 1.13231 0.85939 0.94030 0.91187 1.01963 1.24189 1.17590 0.21811 0.36885 0.41508 1.13252 0.85919 0.97234 0.86747 1.05197 1.04034 1.28368 0.30696 0.31209 0.43595 1.13236 0.85938 0.95347 0.89057 1.21414 1.19631 1.03497 0.45394 0.43306 0.24677 1.13256 0.85911 0.97982 0.85879 1.05978 1.06000 1.25089 0.34273 0.27393 0.38602 1.15918 0.83101 0.81235 0.75754 1.03338 1.05224 0.99683 0.18825 0.24069 0.17507 1.17435 0.81396 0.75611 0.35417 0.85798 0.87565 0.83870 -0.20583 -0.25436 0.11971 1.17435 0.81420 0.73611 0.63476 0.93813 0.88124 0.80128 0.14348 0.15677 0.06475 1.17453 0.81379 0.73488 0.76697 0.90900 0.78022 0.83437 0.19241 0.11945 0.30094 1.17440 0.81394 0.76833 0.30723 0.79809 0.91438 0.82871 -0.00654 -0.38204 0.13228 1.17455 0.81381 0.74063 0.74255 0.80481 0.90129 0.81438 0.13091 0.13803 0.27977 1.17445 0.81398 0.74913 0.56270 0.84738 0.88302 0.81645 0.05341 0.08645 0.06640 1.17461 0.81414 0.79359 0.25486 0.79293 0.80499 0.85875 0.09465 0.10606 0.11436 1.17453 0.81386 0.74083 0.76774 0.86164 0.85005 0.81665 0.16023 0.08216 0.27349 1.17438 0.81402 0.75885 0.50635 0.88408 0.95575 0.78120 -0.13241 0.18214 0.18594 1.17424 0.81436 0.72657 0.68456 0.90415 0.91872 0.88794 0.18691 0.19922 0.16512 1.17421 0.81430 0.72706 0.70847 0.84874 0.94758 0.92426 0.12177 0.21984 0.19723 1.17418 0.81425 0.72571 0.72377 0.94193 0.92158 0.87856 0.21608 0.18888 0.17807 1.17469 0.81393 0.81334 0.23052 0.74103 0.78151 0.90121 0.13516 0.09802 0.12268 0.50976 0.23104 0.51531 0.26303 0.50631 0.25003 0.51078 0.21132 0.51051 0.26731 0.50838 0.23540 0.50920 0.27486 0.50718 0.24791 0.50730 0.24461 0.50583 0.25419 0.50608 0.24418 0.50362 0.24706 0.50581 0.23196 0.47041 0.14175 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 I I I O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.155586 0.148031 0.154261 -0.283324 -0.262516 -0.414967 -0.203636 -0.246551 0.669552 -0.345084 -0.626558 0.651220 -0.540716 -0.053376 0.191050 -0.541153 -0.110301 -0.661801 -0.683476 -0.763006 0.187905 0.259195 0.221659 0.243659 0.277902 0.222182 0.256221 0.215933 0.244904 0.248091 0.239981 0.249738 0.249314 0.262237 0.387843 0.00000 1.74972547e+00 3.18224738e-02 -6.20255679e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4474 0.0809 -1.5765 4.7192 -168.2320 -166.6915 -161.3197 14.6150 0.3182 -4.9918 -2.8176 -1.2771 4.0947 14.6150 0.3182 -4.9918 224.3987 222.0168 -134.6942 45.5401 19.6326 -80.0688 40.5284 100.2469 -37.1754 11.2023 -7576.5419 -3870.3139 -1434.5870 473.1746 118.2167 190.0413 -13.0202 -111.7195 -53.7430 -1961.8495 -1378.0946 -948.7747 -83.5934 97.6530 110.9891 0 -892.6117732 7.173E-9 2.692E-5 -2.0948353,-0.9494644,3.0442997,10.8659235,0.2366016,-3.7112782 C01 [X(C13H14I3N1O4)] 1.7497255 0.0318225 -0.6202557 @ -0.000000524 0.000021059 -0.000012856 -0.000009651 -0.000004696 0.000036334 -0.000005933 -0.000006514 0.000021046 -0.000003178 -0.000058742 0.000085647 -0.000004375 -0.000000262 -0.000002710 0.000029628 0.000024477 -0.000042002 0.000015688 -0.000003124 -0.000004821 0.000014607 0.000007292 0.000013236 -0.000025671 0.000023712 0.000004950 0.000003556 -0.000008283 -0.000011702 0.000015879 -0.000015662 -0.000004225 -0.000041684 0.000005066 -0.000016970 0.000017252 -0.000000979 0.000018908 0.000060181 0.000084830 -0.000120747 0.000001851 0.000022428 -0.000013737 0.000015936 0.000032760 0.000023870 -0.000022876 -0.000014892 0.000019661 -0.000003407 -0.000008651 -0.000004489 0.000004302 -0.000013143 -0.000009208 0.000036908 0.000033409 0.000027824 -0.000069849 -0.000080549 0.000032926 -0.000001995 -0.000006352 -0.000012012 -0.000007118 -0.000010115 -0.000011485 0.000002929 -0.000022116 -0.000008685 -0.000003949 0.000001517 0.000032581 -0.000008712 -0.000017433 0.000007006 -0.000006539 -0.000007946 0.000006228 -0.000004542 -0.000020592 -0.000003331 -0.000001354 -0.000002763 -0.000006939 0.000008161 0.000015559 -0.000018918 0.000001819 -0.000004659 -0.000022863 0.000001408 0.000011134 0.000002044 -0.000011048 0.000023658 0.000008780 0.000011011 0.000038220 0.000007394 -0.000008711 -0.000037650 -0.000020734 614.8568100000002 AuxInfo=1/0/N:18,19,20,10,17,14,15,13,16,11,9,12,21,2,3,1,8,5,6,7,4/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:35IIIOO1OO1NC3CC3C3C3CC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s4s11;s2s9;s4;s5s8;s3s12;s13s16;s10;s14;s15;s6s7s14;s10;s10;s14;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000212498 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H14I3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 614.8568100000002 0 1 AuxInfo=1/0/N:18,19,20,10,17,14,15,13,16,11,9,12,21,2,3,1,8,5,6,7,4/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:35IIIOO1OO1NC3CC3C3C3CC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s4s11;s2s9;s4;s5s8;s3s12;s13s16;s10;s14;s15;s6s7s14;s10;s10;s14;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27270.inp" -scrdir="/scratch/" chk=000212498-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 000212498 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 35 127 127 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 5 5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000602 0.000157 0.090465 0.029045 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.144792e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1602.7790969031 241 545 241 76 76 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 35 35 35 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 0 614.8568100000002 AuxInfo=1/0/N:18,19,20,10,17,14,15,13,16,11,9,12,21,2,3,1,8,5,6,7,4/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:35IIIOO1OO1NC3CC3C3C3CC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s4s11;s2s9;s4;s5s8;s3s12;s13s16;s10;s14;s15;s6s7s14;s10;s10;s14;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.190324 0.000000 6.171604 6.067027 0.000000 3.354705 6.384019 3.199788 0.000000 4.512997 4.564878 8.523734 6.966645 0.000000 5.069272 8.407609 5.549908 3.706562 8.830988 0.000000 4.925557 6.498195 3.668702 2.878496 7.935916 2.327048 0.000000 3.233059 3.373537 6.422745 4.979581 2.320558 6.778886 5.659740 0.000000 3.087249 3.137465 4.990249 3.800941 3.640870 5.953312 4.552704 1.432568 0.000000 3.621345 4.162011 7.267524 5.640164 2.761570 6.592479 5.744219 1.495781 2.520876 0.000000 2.151168 4.459673 4.427839 2.493315 4.551656 4.864326 3.740644 2.486281 1.431946 3.286256 0.000000 3.112854 4.988527 3.105273 1.401146 5.906676 4.322561 2.919160 3.799627 2.498429 4.572901 1.420559 0.000000 4.414103 2.147777 4.407780 4.240129 4.492024 6.501985 4.672489 2.501940 1.422996 3.518027 2.436710 2.842687 0.000000 3.559481 7.361989 4.191192 1.479710 7.620006 2.389838 2.498243 5.634294 4.634911 5.947657 3.283354 2.526280 5.245236 0.000000 3.794272 3.766600 7.281293 5.853442 1.265628 8.001250 6.940412 1.410434 2.497664 2.492720 3.449536 4.742704 3.346880 6.635155 0.000000 4.431745 4.398048 2.135247 2.411901 6.421572 5.123544 3.192967 4.288191 2.855783 5.171242 2.436764 1.422367 2.439624 3.590465 5.196442 0.000000 4.952548 3.058563 3.070189 3.711229 5.831465 6.162022 4.101748 3.793262 2.471937 4.751145 2.813577 2.460907 1.411626 4.835608 4.632447 1.405718 0.000000 5.140563 3.858586 7.953967 6.805242 3.352083 7.507657 6.453587 2.544241 3.455406 1.540307 4.491305 5.625128 3.957232 7.126504 3.327197 5.926360 5.222421 0.000000 4.718406 8.697988 4.595435 2.393378 8.960515 2.963271 3.541530 7.062216 6.032007 7.446277 4.649801 3.738962 6.562165 1.536278 7.961710 4.612266 5.974413 8.655975 0.000000 4.168922 3.932521 6.888978 5.727477 2.450676 8.481422 7.288511 2.504544 2.888722 3.877810 3.649594 4.683874 3.426378 6.765101 1.523743 4.982369 4.451161 4.707871 7.926269 0.000000 4.408939 7.242597 4.237775 2.497814 8.015500 1.400536 1.245347 5.856742 4.849855 5.917185 3.753979 3.010813 5.271274 1.532226 7.064085 3.731312 4.819572 6.850887 2.550344 7.402470 0.000000 3.628334 5.054552 8.132499 6.204436 2.416927 7.094467 6.536000 2.098209 3.320318 1.103982 3.899803 5.270280 4.457118 6.427709 2.573745 6.028955 5.700066 2.174351 7.870874 4.035739 6.540643 0.000000 3.257268 4.652293 6.807196 5.019779 3.765976 5.544657 4.840611 2.110198 2.575297 1.104807 2.933556 4.082000 3.616023 5.120315 3.339401 4.803885 4.621434 2.189255 6.635183 4.561347 4.960588 1.792066 0.000000 2.825053 7.510340 5.150970 2.129829 7.123272 2.591151 3.176926 5.312828 4.556130 5.490484 3.190412 2.915330 5.434499 1.107265 6.259575 4.205405 5.304042 6.779364 2.179835 6.525056 2.141115 5.807800 4.656120 0.000000 6.041234 3.089323 3.118569 4.577569 6.587994 6.919675 4.718689 4.673718 3.457126 5.608588 3.904787 3.446747 2.174761 5.705677 5.422440 2.167097 1.091305 5.863005 6.739222 5.149783 5.577007 6.595649 5.535086 6.275514 0.000000 5.511216 3.251979 7.358786 6.614435 4.114622 7.295970 5.977776 2.861677 3.350052 2.202668 4.445759 5.370615 3.485489 6.989434 3.826054 5.441453 4.626833 1.103221 8.516829 5.008352 6.558408 3.104636 2.542773 6.807178 5.138189 0.000000 5.699376 3.750708 8.549961 7.508043 2.879647 8.520611 7.395410 2.797323 3.896551 2.183722 5.086505 6.273192 4.294935 7.963608 3.114804 6.497244 5.650579 1.102413 9.475604 4.462642 7.799338 2.525970 3.102335 7.611624 6.213459 1.792164 0.000000 5.649449 4.889177 8.734750 7.443430 4.080189 7.649701 6.833074 3.481141 4.384439 2.173402 5.247257 6.362760 4.954710 7.569819 4.247689 6.753868 6.147831 1.106118 9.097435 5.697136 7.179453 2.485981 2.533304 7.144567 6.793679 1.791237 1.789604 0.000000 5.522774 8.777389 3.970695 2.639732 9.546225 3.386802 3.517794 7.547275 6.378671 8.017390 5.079290 3.930935 6.680679 2.179473 8.470872 4.480981 5.877465 9.131476 1.102670 8.336867 2.816776 8.550962 7.224176 3.095683 6.496095 8.871429 9.943702 9.626775 0.000000 4.581100 8.953346 4.988073 2.599881 8.881465 3.941674 4.457756 7.164392 6.195030 7.677362 4.780792 3.979529 6.807544 2.163318 7.895969 4.932322 6.280832 8.989312 1.102248 7.719062 3.492255 8.004032 6.966923 2.502295 7.079234 8.939360 9.728446 9.485424 1.789970 0.000000 5.248513 9.521447 5.534864 3.368921 9.603428 2.654719 3.926509 7.732703 6.798422 7.940112 5.420999 4.635908 7.404185 2.175855 8.680900 5.552561 6.881617 9.137884 1.101951 8.772361 2.800352 8.305360 7.047304 2.515931 7.655976 9.033541 10.017021 9.463295 1.801679 1.797815 0.000000 3.503963 4.452815 6.239184 4.866003 3.225509 7.839024 6.745177 2.761849 2.740817 4.168526 3.072057 3.979234 3.410825 5.947911 2.189657 4.422146 4.184339 5.235037 7.005282 1.104493 6.744552 4.349086 4.619085 5.731737 4.981847 5.486298 5.190843 6.191808 7.421798 6.722286 7.878391 0.000000 4.936515 3.184627 6.565470 5.943492 3.124021 8.800487 7.346406 2.892240 2.996893 4.307314 3.954636 4.786867 3.040750 7.099881 2.181502 4.760203 3.991244 4.874309 8.259566 1.104931 7.626008 4.677838 4.987123 7.016838 4.497903 4.961771 4.575441 5.942013 8.537449 8.118006 9.164528 1.787329 0.000000 4.833301 4.780783 7.875610 6.642504 2.547968 9.424468 8.337911 3.395961 3.961714 4.616393 4.647384 5.690845 4.508486 7.661316 2.134551 6.029847 5.515966 5.396665 8.758698 1.099853 8.386656 4.558718 5.388927 7.349991 6.165510 5.820932 4.992337 6.326396 9.211006 8.456198 9.592173 1.798983 1.790145 0.000000 5.788390 8.547921 5.883885 4.455550 9.241917 0.995536 2.417250 7.144941 6.342798 6.828651 5.410408 4.890146 6.778862 3.269779 8.442315 5.517351 6.434052 7.567710 3.864988 9.014818 1.972599 7.393427 5.753191 3.510405 7.105800 7.271129 8.621464 7.626297 4.126958 4.887111 3.537154 8.455120 9.272231 9.992074 0.000000 C13H14I3NO4 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 0 614.8568100000002 AuxInfo=1/0/N:18,19,20,10,17,14,15,13,16,11,9,12,21,2,3,1,8,5,6,7,4/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:35IIIOO1OO1NC3CC3C3C3CC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s4s11;s2s9;s4;s5s8;s3s12;s13s16;s10;s14;s15;s6s7s14;s10;s10;s14;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1414160 0.1026124 0.0687311 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= 11476 NPrTT= 56718 LenC2= 10363 LenP2D= 33043. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 3.90D-04 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 238 238 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -892.207333684721 -891.565915833667 0.641417851054 -892.188700277020 -0.622784443353 -892.566803582174 -0.378103305154 -892.569600739356 -0.002797157183 -892.608972654516 -0.039371915160 -892.611549503948 -0.002576849432 -892.611744433396 -0.000194929449 -892.611791400289 -0.000046966893 -892.611804093710 -0.000012693420 -892.611813189626 -0.000009095916 -892.611817445869 -0.000004256244 -892.611818168514 -0.000000722645 -892.611818230447 -0.000000061932 -892.611818232941 -0.000000002494 -892.611818234131 -0.000000001190 -892.611818234208 -0.000000000077 -892.611818234167 0.000000000041 -892.611818234 18 8.646006031937e+02 -5.275260864725e+03 1.915269346394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=432478811. IVT= 196147 IEndB= 196147 NGot= 939524096 MDV= 514131409 LenX= 514131409 LenY= 514072887 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523501 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=432293325. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 5.66D+02 7.23D+00. AX will form 108 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.62D+02 3.56D+00. 105 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 8.46D-01 1.57D-01. 105 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 7.37D-04 2.14D-03. 87 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.20D-07 2.76D-05. 13 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 2.44D-11 4.10D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 4.79D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.993 3.045 267.515 9.399 -4.398 148.403 532.856 9.699 515.395 24.497 -20.997 224.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3707.200S 2017-11-18T13:56:49.000+01:00 -18.83431 -18.81394 -18.79348 -18.73419 -14.04161 -10.06124 -10.00700 -10.00319 -10.00080 -9.98901 -9.98526 -9.98033 -9.97796 -9.94648 -9.93480 -9.91264 -9.89704 -9.88260 -1.04274 -0.99307 -0.96248 -0.94947 -0.87463 -0.81515 -0.75354 -0.73379 -0.71705 -0.69600 -0.66565 -0.65853 -0.64828 -0.64134 -0.63237 -0.58545 -0.57389 -0.57173 -0.55333 -0.52183 -0.49454 -0.47907 -0.46863 -0.45334 -0.43789 -0.43078 -0.42418 -0.42025 -0.40003 -0.39736 -0.39235 -0.38701 -0.37868 -0.36786 -0.36528 -0.36286 -0.35368 -0.34849 -0.34467 -0.34118 -0.33741 -0.33175 -0.32349 -0.31278 -0.30229 -0.30081 -0.29523 -0.28847 -0.27151 -0.25807 -0.25287 -0.25019 -0.24716 -0.23856 -0.23075 -0.22313 -0.21361 -0.20139 -0.11185 -0.08216 -0.07550 -0.07489 -0.06920 -0.06585 -0.02635 0.00506 0.02131 0.02454 0.02809 0.03163 0.03745 0.04073 0.04267 0.04818 0.05100 0.05646 0.06096 0.09843 0.10082 0.10943 0.11725 0.12379 0.13349 0.13756 0.14055 0.14631 0.15285 0.15580 0.16153 0.16456 0.16876 0.17288 0.17629 0.17749 0.18193 0.18763 0.19414 0.20465 0.20929 0.21034 0.23458 0.23831 0.24397 0.24967 0.25709 0.27015 0.27148 0.27512 0.27916 0.28533 0.29436 0.30357 0.30521 0.31344 0.32639 0.33687 0.33995 0.34948 0.35049 0.35895 0.36107 0.37455 0.37840 0.38521 0.39222 0.39658 0.40999 0.41578 0.42213 0.42477 0.43002 0.43866 0.44620 0.45164 0.46821 0.47304 0.47536 0.49522 0.50209 0.50499 0.52613 0.54094 0.55275 0.56137 0.58872 0.60128 0.60633 0.61063 0.63331 0.66800 0.68115 0.68940 0.70254 0.72380 0.74157 0.76038 0.78748 0.79654 0.79865 0.81084 0.82225 0.83414 0.84053 0.85738 0.87402 0.88147 0.89163 0.91008 0.91367 0.94002 0.95592 0.97508 0.98290 0.99912 1.00842 1.02099 1.03567 1.05423 1.06417 1.06559 1.08961 1.09905 1.10739 1.11007 1.12271 1.12748 1.13785 1.16908 1.17638 1.23608 1.24068 1.26014 1.28282 1.30311 1.34231 1.36630 1.37283 1.52699 1.58131 1.68234 1.68547 1.78174 12.77039 13.88823 14.23299 22.25122 22.35690 22.42675 22.51599 22.53052 22.54243 22.55863 22.61185 22.62287 22.63868 22.65189 22.66319 22.77366 31.54621 41.43338 41.51406 41.55170 41.55857 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 I I I O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.155619 0.148271 0.154483 -0.283250 -0.262558 -0.414975 -0.203664 -0.246483 0.669104 -0.344982 -0.626905 0.652158 -0.540850 -0.053642 0.191231 -0.541800 -0.110227 -0.661988 -0.683435 -0.762987 0.188039 0.259170 0.221623 0.243750 0.277865 0.222235 0.256250 0.215935 0.244890 0.248072 0.239973 0.249746 0.249280 0.262221 0.387832 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 20 21 I I I O O O O N C C C C C C C C C C C C C 0.155619 0.148271 0.154483 -0.283250 -0.262558 -0.027143 -0.203664 -0.246483 0.669104 0.135811 -0.626905 0.652158 -0.540850 0.190108 0.191231 -0.541800 0.167638 0.032432 0.049499 -0.001740 0.188039 0.00000 -1.70722776e+00 1.74349476e-01 7.06388968e-01 3.10992885e+02 3.04545393e+00 2.67515074e+02 9.39946566e+00 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