Gaussian 09 GINC-KIMIK2029 CBGUSER 000033654 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 235.6015999999999 0 1 AuxInfo=1/0/N:16,17,13,10,5,6,14,9,15,11,7,12,8,4,1,2,3/E:(1,2)(5,6)/CRV:3.3,4.3,8.3,10.3,11.3,12.3,13.3,17.1/rA:34ClOO1CCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s2s3s4;s7;s7;;s1s9s11;s10s11;s11;s14;s15;s15;s5;s5;s6;s6;s9;s10;s13;s14;s14;s15;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27946.inp" -scrdir="/scratch/" chk=000033654.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033654 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 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 11 13 14 14 14 15 15 15 16 16 16 17 17 17 12 8 28 8 5 6 7 8 6 18 19 20 21 9 10 12 22 13 23 12 13 14 24 15 25 26 16 17 27 29 30 31 32 33 34 1.726 1.3548 0.981 1.2218 1.4992 1.4993 1.4901 1.4789 1.5007 1.0842 1.0841 1.0841 1.0843 1.395 1.395 1.3949 1.0879 1.3947 1.0869 1.3873 1.388 1.5093 1.0862 1.5412 1.0992 1.0965 1.5307 1.5307 1.0971 1.0973 1.0924 1.0929 1.0951 1.0943 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 6 7 4 4 6 6 18 4 4 5 5 20 4 4 9 2 2 3 7 7 12 7 7 13 12 12 13 1 1 9 10 10 11 11 11 11 15 15 25 14 14 14 16 16 17 15 15 15 29 29 30 15 15 15 32 32 33 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 28 7 8 7 8 8 18 19 18 19 19 20 21 20 21 21 9 10 10 3 4 4 12 22 22 13 23 23 13 14 14 9 11 11 11 24 24 15 25 26 25 26 26 16 17 27 17 27 27 29 30 31 30 31 31 32 33 34 33 34 34 111.9419 118.0509 117.2214 118.0346 117.2339 115.2071 118.9354 119.8344 117.4254 117.0948 113.4546 119.8188 119.2079 117.0878 117.2443 113.3889 120.0636 119.9402 119.9962 124.9981 112.382 122.6198 119.9991 119.917 120.0831 120.0051 120.832 119.1617 121.0572 121.1453 117.7975 118.7197 121.8024 119.4778 119.4647 119.0636 121.4694 113.8448 109.0586 110.8281 109.1894 109.712 103.7064 112.0263 109.7878 108.2019 109.6641 108.8402 108.2296 109.1 111.1853 113.6463 105.6434 105.9178 110.8818 111.3383 112.6218 109.8505 108.8093 107.1898 106.7876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 18 18 19 19 4 4 10 10 4 4 9 9 7 7 22 22 7 7 23 23 13 13 14 14 12 12 14 14 12 12 12 13 13 13 11 11 11 25 25 25 26 26 26 14 14 14 17 17 17 27 27 27 14 14 14 16 16 16 27 27 27 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 4 18 19 18 19 20 21 20 21 9 10 9 10 9 10 2 3 2 3 2 3 20 21 20 21 12 22 12 22 13 23 13 23 1 11 1 11 11 24 11 24 1 9 1 9 10 24 10 24 15 25 26 15 25 26 16 17 27 16 17 27 16 17 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -0.0416 -179.9351 145.32 -1.961 0.5559 -146.7251 1.9933 -145.6378 146.7514 -0.8797 -55.4738 124.5422 -124.5636 55.4524 89.982 -90.002 -124.3413 55.7623 -55.8359 124.2677 89.9055 -89.9909 -140.2987 -0.4034 -0.0185 139.8768 -179.977 -0.3127 0.007 179.6713 179.9744 0.3768 -0.0096 -179.6072 179.8723 -0.0113 0.2085 -179.6751 0.0165 -179.4312 179.6208 0.1731 -179.8613 0.0186 0.0735 179.9534 -0.0212 179.4129 -179.9581 -0.524 89.9992 -147.7991 -34.2432 -90.064 32.1378 145.6936 -56.2752 65.8204 -176.2575 -178.4048 -56.3093 61.6129 68.566 -169.3384 -51.4162 -179.5341 -63.414 62.5317 58.2998 174.4199 -59.6345 -59.9252 56.1949 -177.8595 51.6436 -70.8895 170.2223 175.1353 52.6022 -66.286 -66.2613 171.2055 52.3173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49235 LenC2= 8871 LenP2D= 28871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.09D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00208 0.00282 0.00357 0.00369 0.00918 0.01621 0.01664 0.02107 0.02153 0.02161 0.02175 0.02223 0.02237 0.02259 0.02340 0.02456 0.02708 0.03177 0.03230 0.03488 0.03861 0.04019 0.04392 0.04655 0.04936 0.05138 0.05240 0.05427 0.05545 0.05588 0.05633 0.08390 0.09774 0.09970 0.10670 0.13207 0.14792 0.15664 0.15981 0.15996 0.16001 0.16004 0.16007 0.16023 0.16051 0.16069 0.16213 0.17861 0.17937 0.18780 0.19241 0.20717 0.22102 0.23265 0.23570 0.24241 0.24644 0.25259 0.25813 0.26096 0.27025 0.28139 0.29099 0.29400 0.29666 0.30295 0.30973 0.33118 0.33334 0.33791 0.33965 0.34010 0.34112 0.34211 0.34251 0.34455 0.34567 0.34667 0.35078 0.35205 0.35344 0.35470 0.35495 0.35508 0.35640 0.37317 0.42475 0.43575 0.46030 0.46413 0.47226 0.49128 0.51081 0.52189 0.90713 RFO step: Lambda=-5.86612833D-08. 1 2 0.00113889 0.00000060 0.00000042 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.47437 2.64334 1.88206 2.37303 2.93855 2.94041 2.84808 2.83366 2.86659 2.06536 2.06642 2.06645 2.06570 2.67229 2.67579 2.65937 2.06788 2.66103 2.07056 2.67729 2.69106 2.87282 2.07063 2.96524 2.09355 2.08822 2.92194 2.92356 2.09931 2.09010 2.08695 2.09005 2.09173 2.08912 2.08997 1.89475 2.08538 1.98034 2.08179 1.98081 2.07100 2.03391 2.02539 2.05244 2.06511 2.02606 2.02336 2.03424 2.06511 2.05368 2.02660 2.10070 2.11429 2.06793 2.12462 1.97147 2.18710 2.09043 2.09696 2.09577 2.10285 2.08574 2.09456 2.01397 2.16550 2.10367 2.02987 2.09900 2.15416 2.13680 2.08715 2.05919 2.01841 1.89581 1.90886 1.88008 1.88443 1.87087 1.96395 1.96970 1.83298 1.93213 1.88216 1.87594 1.92731 1.94679 1.93630 1.89001 1.88149 1.87973 1.94825 1.94092 1.92535 1.88757 1.88188 1.87731 0.00522 -3.13471 2.50499 0.02166 -0.07434 -2.55767 -0.01604 -2.49792 2.55800 0.07612 -0.92706 2.23987 -2.11479 1.05213 1.62341 -1.49285 2.57709 -0.56278 -2.58509 0.55823 -0.00725 3.13606 -2.58086 0.00057 -0.00291 2.57851 -3.12950 0.00404 -0.01257 3.12097 3.12579 -0.00669 0.00906 -3.12342 3.12135 -0.00135 -0.01220 -3.13489 0.00862 -3.12172 3.14105 0.01071 -3.10405 0.01792 0.02709 -3.13412 -0.02145 3.10907 3.13019 -0.02248 1.73028 -2.43751 -0.40096 -1.42227 0.69312 2.72968 -1.04253 1.15951 -3.08535 3.11682 -0.96433 1.07400 1.10167 -2.97947 -0.94115 -3.06712 -0.96456 1.13107 0.99392 3.09648 -1.09107 -1.05377 1.04879 -3.13876 0.93843 -1.17135 3.03038 -3.12577 1.04763 -1.03383 -1.07427 3.09913 1.01767 0.00000 0.00003 0.00000 -0.00004 -0.00003 0.00004 -0.00001 -0.00007 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00005 -0.00003 0.00000 0.00011 0.00026 -0.00005 -0.00024 -0.00011 -0.00001 -0.00001 -0.00002 -0.00004 0.00006 -0.00004 -0.00003 -0.00002 0.00004 0.00001 -0.00008 -0.00003 0.00000 -0.00003 0.00005 -0.00001 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0.00005 -0.00001 0.00004 -0.00002 -0.00019 -0.00015 -0.00022 -0.00018 -0.00014 -0.00020 -0.00024 -0.00027 -0.00023 -0.00027 -0.00030 -0.00026 -0.00018 -0.00021 -0.00017 -0.00009 -0.00019 -0.00004 -0.00005 -0.00016 0.00000 -0.00009 -0.00019 -0.00003 0.00008 0.00000 0.00003 0.00001 -0.00007 -0.00004 0.00003 -0.00005 -0.00002 -0.00009 0.00002 0.00001 -0.00001 -0.00011 0.00008 0.00001 -0.00004 0.00008 -0.00001 0.00000 -0.00003 -0.00001 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00010 0.00004 -0.00021 -0.00011 0.00022 0.00012 -0.00016 -0.00005 0.00007 -0.00001 0.00004 -0.00011 -0.00015 -0.00009 0.00022 0.00005 -0.00008 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00002 0.00004 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0.00005 0.00000 0.00003 0.00004 0.00007 -0.00007 -0.00003 -0.00010 -0.00006 0.00000 -0.00003 0.00002 -0.00001 -0.00019 -0.00016 -0.00023 -0.00021 -0.00019 -0.00026 -0.00040 -0.00038 -0.00036 -0.00038 -0.00037 -0.00035 -0.00034 -0.00033 -0.00031 -0.00011 -0.00019 -0.00004 -0.00010 -0.00018 -0.00003 -0.00012 -0.00021 -0.00006 0.00013 0.00006 0.00009 0.00012 0.00005 0.00008 0.00011 0.00005 0.00008 3.47441 2.64341 1.88204 2.37301 2.93856 2.94075 2.84803 2.83338 2.86656 2.06534 2.06640 2.06640 2.06565 2.67230 2.67576 2.65935 2.06786 2.66106 2.07056 2.67719 2.69102 2.87281 2.07061 2.96530 2.09354 2.08822 2.92195 2.92351 2.09927 2.09012 2.08693 2.09001 2.09171 2.08910 2.08997 1.89480 2.08536 1.98047 2.08154 1.98070 2.07117 2.03391 2.02508 2.05248 2.06509 2.02617 2.02317 2.03391 2.06487 2.05354 2.02717 2.10083 2.11414 2.06794 2.12460 1.97146 2.18712 2.09037 2.09700 2.09579 2.10289 2.08572 2.09454 2.01404 2.16554 2.10356 2.02986 2.09898 2.15420 2.13671 2.08711 2.05931 2.01839 1.89579 1.90890 1.88012 1.88445 1.87081 1.96393 1.96968 1.83299 1.93216 1.88213 1.87597 1.92731 1.94682 1.93632 1.88993 1.88142 1.87982 1.94828 1.94099 1.92537 1.88757 1.88183 1.87724 0.00506 -3.13494 2.50523 0.02214 -0.07466 -2.55775 -0.01574 -2.49791 2.55804 0.07588 -0.92844 2.23844 -2.11598 1.05090 1.62259 -1.49371 2.57626 -0.56368 -2.58600 0.55725 -0.00857 3.13468 -2.58098 0.00096 -0.00276 2.57918 -3.12959 0.00396 -0.01263 3.12093 3.12585 -0.00666 0.00908 -3.12342 3.12144 -0.00129 -0.01212 -3.13485 0.00863 -3.12169 3.14109 0.01077 -3.10412 0.01789 0.02699 -3.13418 -0.02145 3.10904 3.13021 -0.02248 1.73009 -2.43768 -0.40119 -1.42248 0.69293 2.72942 -1.04293 1.15912 -3.08571 3.11644 -0.96470 1.07365 1.10133 -2.97980 -0.94145 -3.06723 -0.96475 1.13103 0.99382 3.09629 -1.09111 -1.05390 1.04858 -3.13882 0.93856 -1.17129 3.03047 -3.12566 1.04768 -1.03375 -1.07416 3.09918 1.01775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.006090 0.001139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.003031e-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 2 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 11 13 14 14 14 15 15 15 16 16 16 17 17 17 12 8 28 8 5 6 7 8 6 18 19 20 21 9 10 12 22 13 23 12 13 14 24 15 25 26 16 17 27 29 30 31 32 33 34 1.8386 1.3988 0.9959 1.2558 1.555 1.556 1.5071 1.4995 1.5169 1.0929 1.0935 1.0935 1.0931 1.4141 1.416 1.4073 1.0943 1.4082 1.0957 1.4168 1.424 1.5202 1.0957 1.5691 1.1079 1.105 1.5462 1.5471 1.1109 1.106 1.1044 1.106 1.1069 1.1055 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 6 6 7 4 4 6 6 18 4 4 5 5 20 4 4 9 2 2 3 7 7 12 7 7 13 12 12 13 1 1 9 10 10 11 11 11 11 15 15 25 14 14 14 16 16 17 15 15 15 29 29 30 15 15 15 32 32 33 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 28 7 8 7 8 8 18 19 18 19 19 20 21 20 21 21 9 10 10 3 4 4 12 22 22 13 23 23 13 14 14 9 11 11 11 24 24 15 25 26 25 26 26 16 17 27 17 27 27 29 30 31 30 31 31 32 33 34 33 34 34 108.5611 119.4835 113.465 119.2776 113.4921 118.6595 116.5344 116.0461 117.5959 118.3219 116.0847 115.9302 116.5533 118.3221 117.6674 116.1158 120.3611 121.1396 118.4838 121.7318 112.9567 125.3114 119.7725 120.1472 120.0786 120.4842 119.5043 120.0094 115.3921 124.0741 120.5311 116.3028 120.2641 123.4243 122.4297 119.5846 117.9827 115.6463 108.6221 109.3698 107.7204 107.97 107.1932 112.526 112.8557 105.022 110.7028 107.8396 107.4837 110.4266 111.5427 110.942 108.2898 107.8013 107.7004 111.6262 111.2065 110.3145 108.1501 107.8239 107.5618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 18 18 19 19 4 4 10 10 4 4 9 9 7 7 22 22 7 7 23 23 13 13 14 14 12 12 14 14 12 12 12 13 13 13 11 11 11 25 25 25 26 26 26 14 14 14 17 17 17 27 27 27 14 14 14 16 16 16 27 27 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 4 18 19 18 19 20 21 20 21 9 10 9 10 9 10 2 3 2 3 2 3 20 21 20 21 12 22 12 22 13 23 13 23 1 11 1 11 11 24 11 24 1 9 1 9 10 24 10 24 15 25 26 15 25 26 16 17 27 16 17 27 16 17 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 0.2992 -179.6059 143.5256 1.2408 -4.2591 -146.544 -0.9192 -143.1204 146.5627 4.3615 -53.1165 128.3349 -121.1687 60.2827 93.0147 -85.5338 147.6562 -32.245 -148.1148 31.9841 -0.4156 179.6832 -147.8721 0.0324 -0.167 147.7375 -179.307 0.2317 -0.7203 178.8184 179.0943 -0.3833 0.5191 -178.9585 178.8399 -0.0772 -0.6991 -179.6162 0.4941 -178.8616 179.9691 0.6134 -177.8492 1.0269 1.552 -179.5719 -1.2291 178.1364 179.3467 -1.2878 99.1378 -139.6593 -22.9731 -81.4902 39.7127 156.3989 -59.7325 66.4349 -176.7776 178.5806 -55.252 61.5355 63.1213 -170.7113 -53.9238 -175.7332 -55.2653 64.8058 56.9472 177.415 -62.5139 -60.3769 60.091 -179.8379 53.7681 -67.1133 173.6278 -179.0937 60.0249 -59.234 -61.5513 177.5673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.6015999999999 AuxInfo=1/0/N:16,17,13,10,5,6,14,9,15,11,7,12,8,4,1,2,3/E:(1,2)(5,6)/CRV:3.3,4.3,8.3,10.3,11.3,12.3,13.3,17.1/rA:34ClOO1CCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s2s3s4;s7;s7;;s1s9s11;s10s11;s11;s14;s15;s15;s5;s5;s6;s6;s9;s10;s13;s14;s14;s15;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.834355 0.000000 5.910416 2.286254 0.000000 5.184742 2.355462 2.372328 0.000000 5.593319 3.523586 3.043567 1.499159 0.000000 6.280275 2.942398 3.514800 1.499288 1.500657 0.000000 3.993097 3.208533 3.249731 1.490069 2.562956 2.562849 0.000000 5.883651 1.354758 1.221816 1.478865 2.542207 2.542487 2.506860 0.000000 2.690496 4.304812 3.657201 2.499773 3.126012 3.659847 1.394975 3.345473 0.000000 4.515588 3.530943 4.282216 2.498257 3.658571 3.123464 1.395016 3.344022 2.416156 0.000000 2.725356 5.564246 5.620169 4.265127 5.143755 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74381 1.22405 0.97455 1.00917 1.08832 0.92136 1.79901 1.78799 1.80208 0.22707 0.22802 0.22733 0.88162 0.74140 0.91531 0.84595 0.63079 0.94726 1.13230 0.85941 0.95286 0.87171 1.17260 1.18294 1.11986 0.39402 0.38558 0.31953 1.13248 0.85918 0.97520 0.84236 1.11690 1.09115 1.18929 0.36820 0.23281 0.39904 1.17405 0.81400 0.73383 0.45704 0.89895 0.95257 0.85149 -0.00848 0.05621 -0.05499 1.17416 0.81431 0.73106 0.62300 0.96162 0.88171 0.86901 0.27695 0.11506 0.13407 1.17415 0.81432 0.73149 0.61413 0.95878 0.86280 0.89110 0.26468 0.09052 0.15839 1.17432 0.81384 0.75509 0.40868 0.88164 0.92614 0.81437 -0.13902 -0.27997 0.14679 1.17454 0.81380 0.80944 0.21794 0.81348 0.83364 0.83426 0.16749 0.07776 0.15776 1.17432 0.81388 0.74785 0.54780 0.90612 0.93787 0.79935 0.07420 0.20503 0.21938 1.17433 0.81393 0.74947 0.56311 0.92454 0.93074 0.78357 0.11547 0.19237 0.21695 1.17433 0.81386 0.75635 0.32699 0.91471 0.90758 0.79376 -0.10233 -0.33710 0.10749 1.17431 0.81376 0.73851 0.71591 0.91913 0.83180 0.86398 0.14056 -0.01753 0.25136 1.17433 0.81395 0.75223 0.53460 0.92304 0.92440 0.79408 0.08719 0.14939 0.24685 1.17422 0.81412 0.72025 0.67859 0.86009 0.94046 0.89385 0.08278 0.29683 0.15973 1.17433 0.81418 0.72983 0.52267 0.89402 0.86073 0.86212 0.13634 0.00037 0.03361 1.17422 0.81429 0.72477 0.68847 0.92452 0.91396 0.88641 0.23215 0.19026 0.17119 1.17423 0.81429 0.72656 0.68356 0.92604 0.87780 0.91760 0.23184 0.14129 0.22981 0.51629 0.22570 0.51671 0.23305 0.51684 0.23725 0.51667 0.23199 0.51438 0.20715 0.51867 0.22170 0.52011 0.22665 0.51850 0.26359 0.51638 0.24498 0.52216 0.26244 0.47850 0.14072 0.51605 0.27287 0.51530 0.25638 0.51623 0.25147 0.51696 0.27592 0.51556 0.25247 0.51576 0.26393 -0.0803 2.9547 0.0071 2.9558 -99.2461 -112.5984 -104.0393 5.0618 0.2389 -3.6201 6.0485 -7.3038 1.2553 5.0618 0.2389 -3.6201 94.0367 51.2271 -22.5410 12.3377 49.4899 -27.3153 43.5525 17.4757 -1.2858 -9.4460 -4803.8395 -1210.9602 -663.1080 66.8674 -98.2832 -65.9067 -10.8862 -52.5732 -9.9104 -1128.1335 -868.2387 -312.5869 -47.9046 28.1489 -21.8837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.6015999999999 AuxInfo=1/0/N:16,17,13,10,5,6,14,9,15,11,7,12,8,4,1,2,3/E:(1,2)(5,6)/CRV:3.3,4.3,8.3,10.3,11.3,12.3,13.3,17.1/rA:34ClOO1CCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s2s3s4;s7;s7;;s1s9s11;s10s11;s11;s14;s15;s15;s5;s5;s6;s6;s9;s10;s13;s14;s14;s15;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.739754 0.000000 7.202040 2.319745 0.000000 5.290774 2.416891 2.449955 0.000000 5.719748 3.727793 2.950201 1.555016 0.000000 6.427102 3.731061 2.950144 1.555999 1.516933 0.000000 4.101134 2.768150 3.768445 1.507137 2.645084 2.643161 0.000000 6.076761 1.398794 1.255752 1.499510 2.554128 2.555351 2.586072 0.000000 2.766539 3.448216 4.622534 2.534889 3.203450 3.733968 1.414112 3.469714 0.000000 4.625069 3.350122 4.582967 2.546286 3.790050 3.268331 1.415966 3.421217 2.431983 0.000000 2.830736 4.871401 6.523160 4.397294 5.340556 5.342018 2.890219 5.276046 2.486790 2.482245 0.000000 1.838558 4.426462 5.920701 3.824124 4.546385 4.929134 2.440595 4.713840 1.407280 2.788336 1.416759 0.000000 4.121391 4.354999 5.893948 3.838408 4.978272 4.597968 2.451708 4.683223 2.804905 1.408154 1.424050 2.401126 0.000000 3.212195 6.238071 8.011302 5.917165 6.825860 6.818804 4.410072 6.758506 3.897055 3.866662 1.520230 2.594552 2.557062 0.000000 4.029199 7.468398 9.016314 6.740370 7.446356 7.373262 5.274368 7.790854 4.816556 4.669193 2.614997 3.586672 3.396290 1.569139 0.000000 3.639594 7.809203 9.104992 6.727201 7.120196 7.261804 5.361061 7.929899 4.690458 5.093626 3.145529 3.571249 4.087642 2.590753 1.546224 0.000000 5.272988 7.692738 9.085016 6.810696 7.553564 7.183451 5.442588 7.906940 5.371867 4.541357 3.216527 4.392169 3.349468 2.596432 1.547081 2.544721 0.000000 6.393150 3.932657 2.632672 2.265192 1.092944 2.243127 3.535108 2.671534 3.986761 4.730925 6.271693 5.376706 5.947800 7.761690 8.455118 8.103749 8.620440 0.000000 5.174566 4.465937 3.998073 2.259890 1.093501 2.251834 2.796527 3.469998 2.973209 3.959562 5.078646 4.188475 4.935871 6.482968 6.953634 6.431889 7.148148 1.855067 0.000000 6.420213 4.468674 3.997493 2.259420 2.251850 1.093519 2.791000 3.470230 3.875718 3.075643 5.078646 4.860867 4.266913 6.467912 6.818947 6.691302 6.471710 3.147365 2.554516 0.000000 7.429823 3.937639 2.632922 2.266439 2.244085 1.093120 3.532522 2.673568 4.693868 4.029345 6.273377 5.912341 5.412606 7.750897 8.347167 8.310428 8.075038 2.530797 3.147750 1.855546 0.000000 2.857833 3.663523 4.532709 2.748385 3.001586 3.947136 2.179786 3.540328 1.094277 3.429783 3.467059 2.172900 3.898970 4.766926 5.651277 5.317390 6.323072 3.566313 2.680588 4.270354 4.866097 0.000000 5.720530 3.490431 4.448732 2.755579 4.030139 3.110320 2.175697 3.444246 3.426547 1.095693 3.467461 3.883950 2.174117 4.731018 5.434371 5.948865 5.036939 4.917916 4.394449 2.869780 3.636828 4.339408 0.000000 4.993284 5.085519 6.642023 4.714061 5.894541 5.314131 3.440530 5.474669 3.900449 2.169580 2.166292 3.395674 1.095733 2.732045 3.369414 4.366494 2.952979 6.874188 5.895649 4.876182 6.032901 4.994430 2.497154 0.000000 4.134145 6.368684 8.282695 6.345339 7.426033 7.261275 4.867641 7.034795 4.572939 4.089391 2.148037 3.387389 2.715167 1.107859 2.178941 3.522870 2.778007 8.352129 7.213813 6.922944 8.106362 5.508178 4.791394 2.520838 0.000000 2.680280 6.547739 8.394357 6.386763 7.230118 7.425087 4.905571 7.147768 4.113489 4.614370 2.155583 2.719606 3.427509 1.105038 2.180189 2.837157 3.521353 8.090267 6.836280 7.177092 8.379254 4.801677 5.563083 3.744443 1.781069 0.000000 4.598473 8.341867 10.004443 7.777895 8.514220 8.464170 6.292271 8.764991 5.765588 5.668746 3.505860 4.453331 4.334236 2.144745 1.110906 2.162723 2.158763 9.505682 8.015339 7.923283 9.430384 6.559231 6.415980 4.185181 2.449569 2.399802 0.000000 6.541080 0.995943 2.379506 3.270806 4.448492 4.453568 3.762577 1.958425 4.387912 4.286027 5.772228 5.334817 5.254752 7.080917 8.369188 8.756342 8.600237 4.456412 5.266208 5.271791 4.464703 4.503153 4.317872 5.913145 7.137220 7.343221 9.204208 0.000000 4.660925 8.815310 10.010043 7.592754 7.885179 7.971979 6.281743 8.861623 5.686282 5.958392 4.178495 4.641769 4.974133 3.548159 2.192681 1.106035 2.771041 8.884851 7.142385 7.301176 9.012857 6.286387 6.727351 5.123458 4.352525 3.817275 2.504713 9.775522 0.000000 3.065142 7.966103 9.328171 7.023968 7.368399 7.710802 5.665869 8.153600 4.748339 5.602656 3.438464 3.556186 4.629671 2.824281 2.205556 1.104367 3.516101 8.275595 6.637751 7.261335 8.780298 5.210593 6.558407 5.041208 3.825526 2.626643 2.518684 8.880967 1.791533 0.000000 3.449883 7.161254 8.257307 5.839707 6.117407 6.273118 4.565534 7.126894 3.963827 4.425031 2.873264 3.084098 3.660089 2.891080 2.199213 1.106007 2.823808 7.111548 5.396913 5.688221 7.334109 4.568433 5.274713 4.112878 3.880711 3.281407 3.094646 8.135788 1.787322 1.784828 0.000000 5.858044 7.740501 9.266136 7.134296 8.052433 7.557184 5.772110 8.086987 5.838549 4.686959 3.529515 4.869879 3.434816 2.822657 2.209281 3.519270 1.106894 9.105159 7.775422 6.885275 8.366576 6.856549 5.047206 2.728883 2.548800 3.786838 2.526117 8.586117 3.793966 4.382389 3.843339 0.000000 5.214136 7.060407 8.258759 5.960003 6.648089 6.192000 4.687946 7.126125 4.799705 3.776556 2.981993 4.059665 2.806823 2.920491 2.202947 2.807618 1.105515 7.730554 6.271272 5.426290 7.070132 5.765580 4.199711 2.519549 3.221313 3.930843 3.093359 7.993525 3.121782 3.836424 2.635426 1.791578 0.000000 6.032346 8.726840 10.013348 7.690583 8.306817 7.929378 6.372516 8.861168 6.278985 5.512491 4.241760 5.312945 4.400819 3.549864 2.191952 2.787797 1.105964 9.386234 7.823322 7.131438 8.824479 7.176753 5.955550 3.996388 3.764959 4.344388 2.484565 9.649076 2.555367 3.795557 3.177587 1.788239 1.784141 0.000000 0.7600607 0.2177609 0.1999479 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 9870 NPrTT= 49235 LenC2= 8790 LenP2D= 28465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.83D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1152.72246214030 -1152.76483452616 -0.042372385858 -1153.04182066033 -0.276986134170 -1151.94837229588 1.093448364455 -1153.02722310482 -1.078850808942 -1153.15529751951 -0.128074414691 -1153.15586905483 -0.000571535315 -1153.15612140616 -0.000252351332 -1153.15619934101 -0.000077934848 -1153.15620295288 -0.000003611869 -1153.15624833313 -0.000045380252 -1153.15624856190 -0.000000228770 -1153.15624846996 0.000000091935 -1153.15624868437 -0.000000214406 -1153.15624871138 -0.000000027017 -1153.15624871170 -0.000000000313 -1153.15624871179 -0.000000000092 -1153.15624871176 0.000000000027 -1153.15624871 18 1.149688908333e+03 -5.366746317914e+03 1.734719345187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.15912670e-02 1.16247678e+00 2.79041913e-03 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 17 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 -0.016267985 -0.041677226 0.000507437 0.003638928 0.027875439 -0.010105864 0.021518261 -0.040962541 -0.016929128 -0.012125129 0.006844532 0.001180680 0.008448083 -0.017488663 0.019811735 0.007440159 0.024981180 0.011689163 0.006874641 0.001060205 -0.000428331 -0.017237551 0.004077749 0.017416683 0.003778787 -0.012222077 0.003254756 0.000018494 0.013570650 -0.004920188 -0.040851686 0.000448623 -0.015285739 0.028782903 0.021854142 0.002443950 0.016598409 0.009388132 0.000968552 -0.003739740 -0.004329875 -0.011274859 0.010708890 0.004208288 0.004762620 -0.017652711 0.000595482 0.006250990 -0.008541908 0.005111846 0.003296251 0.005315623 -0.004936274 -0.000122985 -0.006516566 -0.004357849 0.000676648 -0.006057842 0.004757599 -0.000906825 0.005366765 0.003609254 -0.002964649 0.002897200 -0.003591862 0.001724015 0.005675799 0.003440060 0.000781299 -0.005589904 0.002088165 -0.002550315 -0.000456747 0.006763349 -0.001928554 -0.000835710 -0.008360074 0.001358361 -0.006226823 -0.001737478 -0.003681263 0.007159274 -0.004126667 -0.009580955 -0.005031179 0.003596682 0.005524260 0.002960910 -0.006767568 -0.000606197 0.007402702 -0.001161467 -0.001077345 0.000810746 0.005286971 -0.005380639 0.006785958 -0.000475965 0.001327762 -0.005051053 0.002637240 0.004768672 0.041677226 0.011513920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1153.18650785647 -1153.18663479697 -0.000126940502 -1153.18663218924 0.000002607739 -1153.18663624563 -0.000004056398 -1153.18677278357 -0.000136537936 -1153.18677292836 -0.000000144792 -1153.18677292695 0.000000001408 -1153.18677317721 -0.000000250252 -1153.18677319699 -0.000000019783 -1153.18677319831 -0.000000001317 -1153.18677319836 -0.000000000057 -1153.18677319837 -0.000000000010 -1153.18677319836 0.000000000011 -1153.18677320 13 1.148389307652e+03 -5.299942661716e+03 1.702109318223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700454 -18.814142 -18.766437 -10.041838 -9.965822 -9.948590 -9.929084 -9.928678 -9.920853 -9.920616 -9.917952 -9.914343 -9.912660 -9.906718 -9.900201 -9.881482 -9.875455 -9.179510 -7.005025 -6.991716 -6.991313 -1.020052 -0.938073 -0.820473 -0.803976 -0.757647 -0.734173 -0.693868 -0.670171 -0.641939 -0.614053 -0.609525 -0.564469 -0.554981 -0.543281 -0.519125 -0.498629 -0.482271 -0.448011 -0.436439 -0.423271 -0.416428 -0.408051 -0.402610 -0.398442 -0.384574 -0.381704 -0.375628 -0.369288 -0.347130 -0.339882 -0.336705 -0.332415 -0.327773 -0.322085 -0.310252 -0.298347 -0.292068 -0.286791 -0.281717 -0.279277 -0.277769 -0.266184 -0.262219 -0.243618 -0.226232 -0.214359 -0.057526 -0.050558 -0.044343 -0.016166 0.033906 0.068995 0.070990 0.087079 0.095585 0.099475 0.102909 0.112807 0.115704 0.119634 0.121944 0.131396 0.142163 0.142728 0.148630 0.150797 0.160573 0.172318 0.176306 0.186136 0.191410 0.197633 0.200211 0.205097 0.208892 0.217832 0.227898 0.229200 0.236797 0.255764 0.259419 0.264503 0.269356 0.270989 0.275415 0.283826 0.294636 0.308301 0.312364 0.314811 0.323548 0.337391 0.340497 0.345658 0.353267 0.367716 0.372378 0.381038 0.387841 0.390880 0.395760 0.402339 0.406320 0.409461 0.411214 0.427820 0.430732 0.441824 0.458708 0.465316 0.470498 0.479104 0.481633 0.486971 0.498393 0.535226 0.542661 0.566706 0.572950 0.576108 0.589462 0.599316 0.631014 0.644759 0.660544 0.665884 0.703681 0.704595 0.727244 0.734212 0.746245 0.769758 0.792648 0.825906 0.833124 0.845219 0.865137 0.886298 0.905224 0.921816 0.924539 0.946760 0.961914 0.970151 0.994252 0.999943 1.015887 1.048143 1.058186 1.059994 1.088005 1.099865 1.105345 1.123997 1.130704 1.141079 1.148853 1.162885 1.206274 1.216451 1.230827 1.244588 1.273458 1.284236 1.333439 1.371501 1.398895 1.492466 1.561514 1.735896 5.899002 5.917985 5.943397 8.858960 22.299191 22.442128 22.521907 22.527751 22.556525 22.585605 22.609701 22.629796 22.638546 22.661887 22.676800 22.689320 22.723655 22.795121 41.451601 41.545758 217.766489 137.016847 29.115899 29.117154 15.956926 15.955283 15.955645 15.954511 15.955295 15.956997 15.956310 15.953045 15.954216 15.953954 15.960617 15.956805 15.957053 15.957015 21.398115 20.479414 20.497219 20.497275 2.502349 2.836754 1.555761 1.811814 2.287771 1.394267 1.558515 1.974614 1.606698 1.577288 1.377064 1.391004 1.548506 1.533005 1.689336 1.344450 1.316050 1.231948 1.267186 1.295484 2.170349 1.109659 1.541840 1.551049 1.260110 1.347561 1.143960 1.513154 1.214661 1.766490 1.119666 1.110521 1.326277 1.609157 1.322278 1.350341 1.552308 1.379063 1.919353 1.645733 1.334405 1.839055 2.135796 2.113068 1.555240 1.658101 2.115307 1.537400 1.620898 2.659641 1.564345 1.487987 1.270517 1.284319 1.239042 1.232871 1.512279 1.017154 1.358277 1.129410 1.465677 1.252578 1.182899 1.096637 1.149718 1.083654 1.092865 1.514463 1.316868 1.404527 1.276682 1.425883 1.749337 1.167308 1.095916 1.255644 1.322322 1.393699 1.524114 1.289476 1.531075 1.278370 1.242373 1.395838 1.307670 1.504783 1.455326 1.607901 1.624911 1.939264 1.485099 1.759500 1.776738 1.660498 1.562958 1.762655 1.919749 1.734513 1.723471 1.867829 2.531141 2.215693 2.031106 2.269534 1.924236 2.298880 2.140705 2.099217 1.976725 1.983966 1.995802 2.422195 2.156377 2.670142 1.744965 2.039430 2.653154 2.032829 1.892951 2.543527 1.977857 2.669384 2.987175 2.170133 2.459573 2.224344 2.278468 2.544231 2.966627 2.556926 2.471873 2.552609 2.711431 3.041352 2.617622 2.813214 2.549953 2.908647 2.861816 2.977075 2.786343 2.954959 2.945428 3.060446 3.055785 2.980829 3.117253 2.930859 2.840860 2.841910 2.695507 2.825866 2.870030 2.687424 2.726100 2.685186 2.863548 2.647046 3.097563 2.614966 2.628892 3.226285 2.784345 2.751436 2.809396 3.063341 2.859424 3.075101 4.886866 5.217074 16.516642 16.578926 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22402 0.97472 1.00995 1.08649 0.93264 1.79953 1.78571 1.80232 0.22757 0.22875 0.22779 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0.14384 0.24674 1.17427 0.81415 0.72059 0.68530 0.84518 0.94029 0.88773 0.08115 0.27478 0.16291 1.17439 0.81420 0.72757 0.54458 0.87968 0.85277 0.85703 0.12933 0.00521 0.03565 1.17426 0.81433 0.72428 0.69591 0.91904 0.90610 0.87927 0.22269 0.19627 0.16555 1.17426 0.81433 0.72481 0.69412 0.92074 0.86947 0.91181 0.23618 0.14147 0.22638 0.50936 0.21487 0.51203 0.23620 0.51187 0.23766 0.50934 0.21403 0.51161 0.22052 0.51520 0.24251 0.51613 0.24207 0.51300 0.27454 0.51117 0.25466 0.51705 0.28060 0.47341 0.14748 0.51135 0.28180 0.51057 0.26558 0.51039 0.27086 0.51178 0.28330 0.51152 0.25866 0.51091 0.27290 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 Cl 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 -0.076651 -0.402576 -0.247625 0.005535 -0.534273 -0.534102 0.524795 0.155706 -0.428259 -0.449513 0.592098 -0.343253 -0.378990 -0.586329 -0.020414 -0.697691 -0.713571 0.275772 0.251775 0.250468 0.276628 0.267873 0.242297 0.241802 0.212463 0.234167 0.202354 0.379117 0.206846 0.223852 0.218755 0.204928 0.229824 0.216192 0.00000 -4.63399083e-01 7.18519955e-01 3.86140906e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1778 1.8263 0.0098 2.1732 -114.2266 -107.6457 -103.5352 -4.1428 -0.7838 -1.3095 -5.7574 0.8235 4.9340 -4.1428 -0.7838 -1.3095 -48.5637 44.7062 -23.8543 32.4557 10.9452 -26.6346 43.9391 11.0646 -1.8951 2.5976 -5967.3425 -1212.9029 -710.5921 -121.4125 -130.9437 -79.8171 -44.5767 -133.5996 -33.2109 -1102.2016 -916.8441 -322.4709 -1.8269 -2.2097 -42.5466 0 -1153.1867732 2.244E-9 2.594E-5 -4.2805098,0.6122294,3.6682804,-3.0800481,-0.5827638,-0.9735465 C01 [X(C14H17Cl1O2)] -0.4633991 0.71852 0.0038614 @ -0.000000818 0.000001781 0.000010784 -0.000013053 -0.000010235 -0.000026529 -0.000039383 0.000006311 -0.000015117 0.000054374 -0.000078518 -0.000080239 0.000007204 0.000009358 -0.000014297 0.000003508 0.000147388 0.000064879 -0.000017092 -0.000009722 0.000021933 0.000014187 0.000026815 0.000080249 0.000005873 -0.000002520 -0.000001014 0.000013585 -0.000006823 0.000001507 0.000040263 -0.000038163 0.000022479 -0.000014712 0.000039146 -0.000007435 -0.000037834 0.000008033 -0.000010079 0.000005738 -0.000001048 -0.000005374 -0.000015623 0.000014010 0.000012362 0.000018509 -0.000010481 -0.000002213 0.000006436 -0.000018551 -0.000005626 -0.000005902 0.000009322 -0.000002576 -0.000005801 0.000012770 -0.000017638 -0.000015806 -0.000040290 -0.000015126 0.000009418 -0.000038346 -0.000035867 -0.000003064 0.000006623 -0.000003087 -0.000001254 -0.000000594 -0.000004916 0.000007743 -0.000006609 -0.000001293 0.000000427 -0.000014376 0.000002151 0.000000717 0.000000152 0.000004544 0.000007777 -0.000005392 0.000008987 -0.000007951 0.000001705 -0.000004200 0.000005353 -0.000006295 0.000006843 -0.000005187 0.000002226 0.000010860 -0.000008607 0.000004192 0.000003542 -0.000004897 -0.000005094 0.000004316 -0.000009465 0.000003147 -0.000001408 0.000005337 0.000000079 -0.000001403 235.6015999999999 AuxInfo=1/0/N:16,17,13,10,5,6,14,9,15,11,7,12,8,4,1,2,3/E:(1,2)(5,6)/CRV:3.3,4.3,8.3,10.3,11.3,12.3,13.3,17.1/rA:34ClOO1CCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s2s3s4;s7;s7;;s1s9s11;s10s11;s11;s14;s15;s15;s5;s5;s6;s6;s9;s10;s13;s14;s14;s15;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000033654 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H17ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.6015999999999 0 1 AuxInfo=1/0/N:16,17,13,10,5,6,14,9,15,11,7,12,8,4,1,2,3/E:(1,2)(5,6)/CRV:3.3,4.3,8.3,10.3,11.3,12.3,13.3,17.1/rA:34ClOO1CCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s2s3s4;s7;s7;;s1s9s11;s10s11;s11;s14;s15;s15;s5;s5;s6;s6;s9;s10;s13;s14;s14;s15;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16727.inp" -scrdir="/scratch/" chk=000033654-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 000033654 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 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000242 0.000060 0.086741 0.029684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.363701e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1296.2572471772 212 488 212 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.6015999999999 AuxInfo=1/0/N:16,17,13,10,5,6,14,9,15,11,7,12,8,4,1,2,3/E:(1,2)(5,6)/CRV:3.3,4.3,8.3,10.3,11.3,12.3,13.3,17.1/rA:34ClOO1CCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s2s3s4;s7;s7;;s1s9s11;s10s11;s11;s14;s15;s15;s5;s5;s6;s6;s9;s10;s13;s14;s14;s15;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.739754 0.000000 7.202040 2.319745 0.000000 5.290774 2.416891 2.449955 0.000000 5.719748 3.727794 2.950201 1.555017 0.000000 6.427102 3.731061 2.950143 1.555998 1.516934 0.000000 4.101134 2.768150 3.768444 1.507137 2.645084 2.643161 0.000000 6.076761 1.398795 1.255752 1.499509 2.554128 2.555351 2.586071 0.000000 2.766539 3.448215 4.622533 2.534888 3.203450 3.733967 1.414112 3.469713 0.000000 4.625069 3.350122 4.582967 2.546286 3.790050 3.268330 1.415967 3.421217 2.431983 0.000000 2.830735 4.871401 6.523160 4.397295 5.340557 5.342018 2.890220 5.276046 2.486791 2.482245 0.000000 1.838558 4.426463 5.920701 3.824124 4.546385 4.929134 2.440596 4.713840 1.407281 2.788336 1.416760 0.000000 4.121390 4.354999 5.893948 3.838409 4.978272 4.597968 2.451709 4.683223 2.804905 1.408155 1.424050 2.401126 0.000000 3.212195 6.238071 8.011301 5.917165 6.825859 6.818804 4.410072 6.758505 3.897055 3.866661 1.520229 2.594552 2.557061 0.000000 4.029199 7.468397 9.016314 6.740370 7.446356 7.373262 5.274368 7.790854 4.816556 4.669193 2.614997 3.586672 3.396290 1.569139 0.000000 3.639593 7.809204 9.104992 6.727201 7.120196 7.261804 5.361062 7.929899 4.690458 5.093626 3.145529 3.571249 4.087642 2.590753 1.546224 0.000000 5.272988 7.692738 9.085016 6.810697 7.553564 7.183450 5.442589 7.906940 5.371867 4.541357 3.216528 4.392170 3.349468 2.596432 1.547081 2.544721 0.000000 6.393151 3.932657 2.632672 2.265192 1.092943 2.243127 3.535108 2.671533 3.986761 4.730925 6.271693 5.376706 5.947800 7.761690 8.455117 8.103749 8.620440 0.000000 5.174566 4.465938 3.998073 2.259890 1.093501 2.251834 2.796527 3.469998 2.973209 3.959562 5.078646 4.188475 4.935871 6.482967 6.953634 6.431890 7.148148 1.855067 0.000000 6.420213 4.468674 3.997492 2.259419 2.251850 1.093519 2.791000 3.470229 3.875717 3.075643 5.078647 4.860866 4.266913 6.467912 6.818947 6.691302 6.471710 3.147365 2.554516 0.000000 7.429822 3.937639 2.632922 2.266438 2.244086 1.093120 3.532521 2.673568 4.693867 4.029345 6.273377 5.912341 5.412605 7.750896 8.347166 8.310428 8.075038 2.530796 3.147750 1.855545 0.000000 2.857833 3.663524 4.532709 2.748385 3.001585 3.947136 2.179787 3.540327 1.094278 3.429783 3.467060 2.172900 3.898970 4.766926 5.651278 5.317391 6.323073 3.566313 2.680588 4.270354 4.866097 0.000000 5.720530 3.490432 4.448732 2.755579 4.030139 3.110319 2.175698 3.444247 3.426546 1.095693 3.467462 3.883951 2.174118 4.731018 5.434371 5.948866 5.036940 4.917915 4.394449 2.869780 3.636828 4.339408 0.000000 4.993284 5.085519 6.642023 4.714061 5.894541 5.314130 3.440531 5.474669 3.900449 2.169579 2.166292 3.395675 1.095733 2.732045 3.369413 4.366494 2.952980 6.874187 5.895648 4.876181 6.032900 4.994431 2.497154 0.000000 4.134145 6.368683 8.282694 6.345339 7.426033 7.261274 4.867641 7.034795 4.572939 4.089391 2.148037 3.387389 2.715166 1.107859 2.178941 3.522871 2.778008 8.352129 7.213813 6.922944 8.106361 5.508179 4.791394 2.520838 0.000000 2.680279 6.547739 8.394356 6.386763 7.230118 7.425087 4.905571 7.147767 4.113489 4.614370 2.155582 2.719606 3.427509 1.105038 2.180190 2.837158 3.521354 8.090267 6.836280 7.177092 8.379254 4.801677 5.563083 3.744443 1.781069 0.000000 4.598473 8.341867 10.004443 7.777896 8.514220 8.464169 6.292271 8.764991 5.765589 5.668746 3.505860 4.453331 4.334236 2.144745 1.110907 2.162723 2.158764 9.505682 8.015340 7.923283 9.430383 6.559232 6.415980 4.185181 2.449569 2.399802 0.000000 6.541080 0.995942 2.379506 3.270805 4.448493 4.453568 3.762576 1.958426 4.387911 4.286027 5.772228 5.334817 5.254752 7.080916 8.369188 8.756342 8.600237 4.456412 5.266209 5.271790 4.464703 4.503153 4.317872 5.913145 7.137220 7.343220 9.204207 0.000000 4.660925 8.815310 10.010043 7.592754 7.885179 7.971979 6.281743 8.861623 5.686282 5.958391 4.178495 4.641769 4.974133 3.548159 2.192681 1.106035 2.771041 8.884851 7.142385 7.301176 9.012857 6.286387 6.727351 5.123458 4.352526 3.817276 2.504714 9.775522 0.000000 3.065141 7.966103 9.328171 7.023968 7.368399 7.710801 5.665870 8.153600 4.748339 5.602656 3.438463 3.556185 4.629671 2.824281 2.205556 1.104367 3.516102 8.275595 6.637751 7.261335 8.780297 5.210593 6.558407 5.041208 3.825526 2.626643 2.518685 8.880966 1.791534 0.000000 3.449883 7.161254 8.257306 5.839707 6.117406 6.273117 4.565533 7.126893 3.963827 4.425030 2.873263 3.084097 3.660088 2.891080 2.199213 1.106007 2.823808 7.111548 5.396913 5.688220 7.334108 4.568433 5.274712 4.112877 3.880711 3.281407 3.094646 8.135787 1.787323 1.784828 0.000000 5.858044 7.740501 9.266136 7.134297 8.052433 7.557184 5.772111 8.086987 5.838550 4.686959 3.529515 4.869879 3.434816 2.822657 2.209281 3.519270 1.106894 9.105159 7.775422 6.885275 8.366576 6.856550 5.047206 2.728883 2.548800 3.786837 2.526116 8.586117 3.793966 4.382390 3.843338 0.000000 5.214135 7.060407 8.258759 5.960002 6.648089 6.191999 4.687946 7.126125 4.799704 3.776555 2.981993 4.059665 2.806823 2.920491 2.202946 2.807618 1.105516 7.730553 6.271271 5.426289 7.070131 5.765580 4.199711 2.519549 3.221313 3.930843 3.093359 7.993524 3.121782 3.836424 2.635425 1.791579 0.000000 6.032346 8.726841 10.013349 7.690583 8.306818 7.929378 6.372517 8.861168 6.278985 5.512491 4.241760 5.312945 4.400820 3.549864 2.191952 2.787797 1.105964 9.386234 7.823322 7.131439 8.824479 7.176754 5.955550 3.996388 3.764960 4.344389 2.484565 9.649076 2.555367 3.795558 3.177587 1.788240 1.784142 0.000000 C14H17ClO2 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 0 235.6015999999999 AuxInfo=1/0/N:16,17,13,10,5,6,14,9,15,11,7,12,8,4,1,2,3/E:(1,2)(5,6)/CRV:3.3,4.3,8.3,10.3,11.3,12.3,13.3,17.1/rA:34ClOO1CCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s2s3s4;s7;s7;;s1s9s11;s10s11;s11;s14;s15;s15;s5;s5;s6;s6;s9;s10;s13;s14;s14;s15;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7600607 0.2177609 0.1999479 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= 9870 NPrTT= 49235 LenC2= 8790 LenP2D= 28465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.83D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1152.79058995478 -1152.79778912183 -0.007199167049 -1153.05441494418 -0.256625822352 -1151.74138261986 1.313032324318 -1153.03086437321 -1.289481753348 -1153.18581198003 -0.154947606825 -1153.18628307511 -0.000471095072 -1153.18675228106 -0.000469205955 -1153.18685642052 -0.000104139455 -1153.18686309903 -0.000006678511 -1153.18675712876 0.000105970266 -1153.18675686045 0.000000268314 -1153.18675737723 -0.000000516786 -1153.18675753996 -0.000000162730 -1153.18675760288 -0.000000062912 -1153.18675760440 -0.000000001527 -1153.18675760459 -0.000000000186 -1153.18675760458 0.000000000008 -1153.18675760458 0.000000000001 -1153.18675760 19 1.148389203972e+03 -5.299942576980e+03 1.702109368227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736084. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 3.10D+02 9.50D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 1.14D+02 2.49D+00. 102 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 2.79D-01 9.51D-02. 102 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 1.87D-04 1.67D-03. 65 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 1.81D-08 1.37D-05. 9 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 9.99D-13 7.82D-08. 2 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 6.25D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 484 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.875 6.383 154.375 -10.109 6.689 129.148 346.064 23.684 297.287 -33.887 25.434 219.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2329.700S Tue May 2 15:01:03 2017 -100.70044 -18.81414 -18.76644 -10.04184 -9.96583 -9.94859 -9.92909 -9.92869 -9.92085 -9.92062 -9.91795 -9.91435 -9.91266 -9.90672 -9.90021 -9.88148 -9.87546 -9.17950 -7.00502 -6.99170 -6.99130 -1.02005 -0.93807 -0.82047 -0.80398 -0.75764 -0.73417 -0.69387 -0.67017 -0.64194 -0.61405 -0.60953 -0.56447 -0.55498 -0.54328 -0.51913 -0.49863 -0.48227 -0.44801 -0.43644 -0.42327 -0.41643 -0.40805 -0.40261 -0.39844 -0.38457 -0.38170 -0.37563 -0.36929 -0.34713 -0.33988 -0.33671 -0.33242 -0.32777 -0.32208 -0.31025 -0.29835 -0.29206 -0.28679 -0.28172 -0.27928 -0.27777 -0.26618 -0.26221 -0.24362 -0.22623 -0.21436 -0.05753 -0.05056 -0.04434 -0.01617 0.03391 0.06900 0.07099 0.08707 0.09558 0.09946 0.10290 0.11280 0.11571 0.11963 0.12194 0.13140 0.14216 0.14271 0.14863 0.15079 0.16057 0.17232 0.17630 0.18613 0.19141 0.19763 0.20020 0.20508 0.20888 0.21781 0.22790 0.22920 0.23680 0.25575 0.25943 0.26452 0.26935 0.27096 0.27541 0.28383 0.29463 0.30828 0.31235 0.31479 0.32355 0.33737 0.34048 0.34566 0.35324 0.36771 0.37237 0.38105 0.38781 0.39085 0.39574 0.40231 0.40630 0.40946 0.41119 0.42780 0.43072 0.44180 0.45867 0.46530 0.47051 0.47909 0.48162 0.48697 0.49840 0.53523 0.54267 0.56669 0.57294 0.57610 0.58946 0.59931 0.63101 0.64475 0.66057 0.66588 0.70367 0.70458 0.72725 0.73421 0.74624 0.76978 0.79265 0.82590 0.83311 0.84522 0.86515 0.88628 0.90521 0.92180 0.92447 0.94675 0.96193 0.97014 0.99423 0.99993 1.01589 1.04815 1.05816 1.05998 1.08797 1.09986 1.10534 1.12400 1.13070 1.14108 1.14885 1.16288 1.20626 1.21645 1.23083 1.24456 1.27346 1.28423 1.33344 1.37148 1.39889 1.49248 1.56151 1.73590 5.89898 5.91799 5.94338 8.85896 22.29919 22.44212 22.52190 22.52775 22.55652 22.58560 22.60970 22.62979 22.63854 22.66188 22.67680 22.68931 22.72365 22.79512 41.45160 41.54576 217.76650 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 Cl 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 -0.076679 -0.402572 -0.247627 0.005467 -0.534437 -0.533852 0.524834 0.155694 -0.428314 -0.449472 0.591696 -0.343034 -0.378805 -0.586258 -0.020485 -0.697698 -0.713621 0.275802 0.251800 0.250399 0.276570 0.267894 0.242280 0.241777 0.212482 0.234162 0.202398 0.379116 0.206859 0.223858 0.218767 0.204958 0.229844 0.216196 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 Cl O O C C C C C C C C C C C C C C -0.076679 -0.023456 -0.247627 0.005467 -0.006835 -0.006884 0.524834 0.155694 -0.160419 -0.207192 0.591696 -0.343034 -0.137028 -0.139613 0.181913 -0.048215 -0.062622 0.00000 4.32016523e-01 -7.32098397e-01 -9.24083219e-02 2.11875079e+02 6.38280145e+00 1.54375410e+02 -1.01088470e+01 6.68890025e+00 1.29148109e+02 -7.6067 -5.2673 0.0025 0.0025 0.0025 2.4776 18.6251 41.3012 49.1575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3938 41.2868 49.1051 49.5275 84.5624 93.2690 125.4622 162.6707 196.8642 211.5922 225.1486 238.8223 260.9399 263.2603 304.4098 331.5479 342.1167 364.7983 380.0271 420.7108 431.9147 453.2223 474.4038 517.1122 569.5775 610.4104 624.0889 651.5224 680.3151 717.6029 739.0474 769.2156 797.1279 822.3222 841.4762 853.2633 869.5824 880.0396 891.3425 923.8453 943.4167 956.0761 960.7442 961.7945 970.1279 1027.2777 1039.6223 1079.0002 1083.1414 1091.4545 1095.3803 1109.0403 1152.7610 1182.4382 1183.1919 1213.2965 1219.4168 1224.0051 1266.4664 1282.4125 1319.7309 1325.5826 1344.2094 1349.5178 1364.3667 1380.7083 1390.2175 1398.6364 1430.8175 1453.8297 1463.7230 1466.2399 1474.3114 1483.7540 1490.4453 1494.5870 1554.7783 1617.2353 1638.2262 2961.7876 2969.7503 2976.8960 2988.5938 3053.5276 3063.7678 3067.0281 3072.6366 3083.4769 3104.8130 3111.9307 3128.8990 3151.1088 3157.6551 3211.0222 3226.9988 3511.6700 5.1174 4.2255 3.4238 10.3639 4.1030 4.2875 5.3238 4.1841 2.5782 3.9680 1.3537 3.9798 1.8048 1.2033 5.1268 4.8531 3.7048 2.8350 2.5999 3.2711 4.2198 3.6599 3.0579 3.4799 5.4756 1.2545 3.6421 4.4848 4.9244 5.1391 4.0682 3.2605 1.2814 2.0508 1.5456 4.1789 2.5616 1.5956 1.5322 1.2025 4.1841 1.9922 1.3518 1.3512 1.4406 3.2133 2.3997 1.6899 1.2623 1.5016 1.3653 2.0510 1.3855 1.8490 1.3543 1.9108 2.6010 1.3062 1.5345 1.3149 3.2152 1.6150 2.4972 1.6423 3.2826 1.2307 3.9705 1.2163 1.0858 1.2702 1.0609 1.0754 1.0570 1.0527 1.0651 3.1986 7.1882 7.1770 7.9431 1.0800 1.0366 1.0362 1.0649 1.0990 1.0993 1.0997 1.0990 1.0994 1.0501 1.0615 1.0872 1.0960 1.0933 1.1182 1.1165 1.0639 0.0010 0.0042 0.0049 0.0150 0.0173 0.0220 0.0494 0.0652 0.0589 0.1047 0.0404 0.1337 0.0724 0.0491 0.2799 0.3143 0.2555 0.2223 0.2212 0.3411 0.4638 0.4429 0.4055 0.5483 1.0466 0.2754 0.8358 1.1216 1.3428 1.5592 1.3092 1.1366 0.4797 0.8171 0.6448 1.7926 1.1412 0.7281 0.7172 0.6047 2.1941 1.0729 0.7352 0.7364 0.7988 1.9979 1.5281 1.1592 0.8725 1.0539 0.9652 1.4863 1.0847 1.5232 1.1171 1.6573 2.2788 1.1530 1.4501 1.2741 3.2993 1.6720 2.6585 1.7622 3.6002 1.3823 4.5213 1.4019 1.3097 1.5817 1.3392 1.3622 1.3537 1.3655 1.3941 4.2097 10.2378 11.0597 12.5600 5.5817 5.3865 5.4105 5.6037 6.0374 6.0797 6.0948 6.1132 6.1587 5.9644 6.0567 6.2711 6.4122 6.4229 6.7927 6.8504 7.7300 0.0622 0.1167 0.0901 2.5001 0.4456 0.2032 0.4061 0.0461 0.3728 0.6015 0.1787 0.1575 0.3667 0.1924 0.2212 1.8367 5.2104 1.4848 2.7420 4.1521 12.7074 15.1528 5.0070 9.6389 5.5226 105.9936 36.8232 6.3551 11.9588 36.4428 11.7600 0.7006 0.9390 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