Gaussian 09 GINC-KIMIK2068 CBGUSER 000031288 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.10459999999995 0 1 AuxInfo=1/0/N:10,14,7,5,6,8,9,11,12,13,4,1,2,3/CRV:10.3,11.1/rA:34OOOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1;s2s8;s7;s2;s3s11;s3s4;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31162.inp" -scrdir="/scratch/" chk=000031288.chk nprocshared=4 mem=3GB #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 000031288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 6 8 9 11 12 13 13 6 7 15 16 17 18 10 19 20 9 21 22 23 24 25 26 27 12 28 29 30 31 14 32 33 34 1.4209 1.4213 1.4224 1.4207 1.4225 1.3672 1.2236 1.522 1.5261 1.0972 1.0973 1.0964 1.0963 1.5202 1.0962 1.0963 1.5166 1.0968 1.0967 1.0968 1.0967 1.0948 1.0945 1.0947 1.5166 1.0968 1.0968 1.0967 1.0968 1.4987 1.0929 1.0939 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 12 6 6 6 7 7 15 1 1 1 5 5 17 5 5 5 10 10 19 1 1 1 9 9 21 2 2 2 8 8 23 7 7 7 25 25 26 2 2 2 12 12 28 3 3 3 11 11 30 3 3 4 13 13 13 32 32 33 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 8 11 13 7 15 16 15 16 16 5 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 4 14 14 32 33 34 33 34 34 111.5553 111.4942 115.7716 111.6726 109.4296 109.2311 110.2715 110.2309 105.8313 108.8538 109.5782 109.4949 110.0204 110.0651 108.8163 111.4996 109.8559 109.8886 109.2424 109.0367 107.2147 109.0444 110.2675 110.1315 109.8164 109.9132 107.6561 109.0461 110.2402 110.0952 109.8403 109.9382 107.6693 110.9868 110.2667 111.0091 108.0846 108.3111 108.0765 109.0403 110.2284 110.1847 109.8782 109.8523 107.6452 109.0397 110.1038 110.0426 109.857 109.8497 107.9373 126.0837 109.8607 124.0556 109.8091 109.3747 109.8096 108.5808 110.6542 108.5797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 11 11 11 9 9 9 13 13 13 12 12 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 2 28 28 28 29 29 29 3 3 3 4 4 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 6 6 6 8 8 8 9 9 9 11 11 11 12 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 5 17 18 9 21 22 8 23 24 12 28 29 11 30 31 4 14 1 17 18 1 17 18 1 17 18 10 19 20 10 19 20 10 19 20 25 26 27 25 26 27 25 26 27 2 23 24 2 23 24 2 23 24 3 30 31 3 30 31 3 30 31 32 33 34 32 33 34 179.9982 -59.6432 59.6353 179.0444 58.3955 -60.2717 179.0283 58.3658 -60.2783 179.996 59.2977 -59.3648 -179.9961 59.4093 -59.448 -0.0087 179.973 -179.3534 60.5613 -59.343 58.2678 -61.8175 178.2782 -57.1633 -177.2487 62.8471 178.2356 -60.5093 57.2179 -59.8695 61.3856 179.1128 56.6216 177.8767 -64.3961 60.1779 179.9177 -60.3383 -61.4336 58.3062 178.0502 -178.3086 -58.5687 61.1753 179.1258 -59.9668 58.3363 -59.9492 60.9582 179.2614 58.3081 179.2155 -62.4813 179.1266 -60.1274 58.4603 -59.9608 60.7852 179.3729 58.2838 179.0298 -62.3826 -60.9849 179.958 60.9018 118.9973 -0.0598 -119.116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 204 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= 7750 NPrTT= 38580 LenC2= 5987 LenP2D= 19127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.34D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00414 0.00468 0.00476 0.00510 0.00547 0.00783 0.01232 0.01395 0.01403 0.01413 0.01417 0.02124 0.02924 0.03617 0.03626 0.04819 0.04882 0.04949 0.05352 0.05557 0.05572 0.05596 0.05610 0.05652 0.05659 0.05831 0.05898 0.05980 0.06007 0.06969 0.07439 0.08341 0.08364 0.10763 0.10933 0.10962 0.11037 0.11236 0.12193 0.12212 0.13351 0.13465 0.13496 0.13518 0.13647 0.15925 0.15997 0.16003 0.16045 0.16121 0.16371 0.18735 0.21396 0.21907 0.21956 0.21978 0.22165 0.22252 0.22767 0.24901 0.25007 0.25433 0.25788 0.29699 0.30174 0.30261 0.30710 0.31288 0.32248 0.33556 0.33991 0.33998 0.34035 0.34038 0.34040 0.34042 0.34047 0.34054 0.34055 0.34082 0.34091 0.34100 0.34222 0.34266 0.34278 0.34319 0.34481 0.34507 0.35487 0.39896 0.42045 0.42222 0.42386 0.42761 0.50429 0.83893 RFO step: Lambda=-9.32817067D-07. 1 2 3 0.00133071 0.00000379 0.00000000 0.00000235 0.00000021 0.00000021 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 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 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 2.77696 2.76871 2.77435 2.76699 2.81415 2.65028 2.36284 2.89323 2.92254 2.09230 2.09233 2.10538 2.10533 2.91750 2.09618 2.09614 2.88646 2.09998 2.10003 2.09867 2.09866 2.09030 2.08873 2.09030 2.88418 2.09957 2.09957 2.08543 2.08548 2.85912 2.08580 2.07706 2.08582 1.96189 1.95950 2.02118 1.96242 1.89872 1.89874 1.91877 1.91868 1.86371 1.88363 1.91627 1.91609 1.93280 1.93290 1.88237 1.96268 1.91047 1.91043 1.91053 1.91049 1.85619 1.85498 1.93626 1.93659 1.92305 1.92240 1.89083 1.86004 1.93196 1.93207 1.92334 1.92273 1.89389 1.93633 1.94507 1.93645 1.88256 1.87827 1.88254 1.84432 1.93461 1.93475 1.92948 1.92914 1.89183 1.84165 1.91393 1.91409 1.94929 1.94893 1.89536 2.14325 1.92615 2.21377 1.92307 1.91327 1.92331 1.91588 1.87207 1.91589 -3.13663 -1.02832 1.03824 -3.14147 1.05123 -1.05158 3.13908 1.04756 -1.05326 3.14145 1.05057 -1.05118 -3.13960 1.04173 -1.03808 -0.00239 -3.13803 -3.14014 1.04510 -1.04236 1.01344 -1.08451 3.11121 -1.01063 -3.10858 1.08714 -3.14002 -1.01245 1.01566 -1.02183 1.10575 3.13385 1.02501 -3.13060 -1.10249 1.04245 3.14054 -1.04450 -1.08508 1.01300 3.11115 -3.11326 -1.01518 1.08297 3.13887 -1.04723 1.04199 -1.04525 1.05184 3.14105 1.03977 3.13686 -1.05711 3.14018 -1.06449 1.06166 -1.04876 1.02976 -3.12727 1.04594 3.12446 -1.03257 -1.03469 3.13821 1.02777 2.11315 0.00287 -2.10757 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00009 -0.00006 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00004 0.00002 0.00002 0.00001 0.00005 0.00004 0.00005 0.00004 0.00002 0.00003 0.00002 0.00001 0.00004 0.00004 0.00003 0.00002 0.00010 0.00002 0.00005 -0.00003 0.00003 0.00003 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00009 -0.00002 -0.00010 -0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00012 -0.00014 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00014 0.00013 0.00016 -0.00014 -0.00014 -0.00011 0.00011 -0.00003 -0.00012 -0.00017 0.00000 0.00022 0.00019 -0.00016 -0.00003 -0.00009 -0.00010 -0.00002 -0.00003 0.00006 -0.00003 -0.00004 -0.00028 -0.00007 -0.00006 -0.00007 -0.00007 -0.00004 -0.00009 -0.00005 -0.00023 -0.00007 -0.00006 -0.00005 -0.00004 -0.00019 0.00004 -0.00020 0.00001 -0.00018 -0.00050 -0.00007 0.00006 -0.00010 -0.00009 0.00000 -0.00001 0.00015 -0.00009 0.00014 0.00006 0.00000 0.00001 -0.00012 0.00005 -0.00008 -0.00009 0.00013 0.00009 -0.00010 -0.00036 0.00006 0.00005 0.00006 -0.00004 0.00021 -0.00047 0.00014 0.00011 0.00002 -0.00007 0.00027 0.00000 0.00004 0.00004 0.00000 -0.00008 -0.00001 -0.00042 0.00001 0.00005 0.00011 0.00003 0.00021 -0.00018 0.00007 0.00015 0.00002 -0.00013 0.00006 -0.00015 0.00013 0.00003 0.00007 0.00023 -0.00017 0.00008 -0.00036 0.00014 0.00040 0.00043 0.00041 -0.00035 -0.00025 -0.00059 -0.00046 -0.00027 -0.00077 0.00012 0.00024 -0.00006 -0.00014 -0.00010 -0.00032 0.00230 -0.00245 -0.00011 -0.00023 -0.00009 -0.00008 -0.00020 -0.00006 -0.00015 -0.00027 -0.00013 0.00016 0.00030 0.00008 0.00007 0.00021 -0.00001 0.00025 0.00038 0.00017 -0.00031 -0.00029 -0.00024 -0.00033 -0.00030 -0.00025 -0.00033 -0.00031 -0.00026 -0.00051 -0.00062 -0.00032 -0.00062 -0.00072 -0.00042 -0.00034 -0.00045 -0.00014 -0.00045 -0.00046 -0.00045 -0.00063 -0.00064 -0.00063 -0.00027 -0.00028 -0.00028 0.00281 0.00251 0.00230 -0.00218 -0.00247 -0.00268 -0.00017 0.00003 0.00015 0.00026 0.00017 -0.00044 -0.00050 0.00022 0.00000 0.00013 0.00015 -0.00005 -0.00003 -0.00007 -0.00001 0.00002 0.00026 0.00008 0.00007 0.00009 0.00009 0.00002 0.00013 0.00005 0.00021 0.00007 0.00005 0.00007 0.00004 0.00045 -0.00007 0.00033 -0.00007 0.00015 0.00047 0.00013 -0.00006 0.00021 0.00016 0.00001 0.00002 -0.00034 0.00018 -0.00021 -0.00009 -0.00011 -0.00013 0.00036 -0.00009 0.00013 0.00013 -0.00020 -0.00015 0.00020 0.00054 -0.00011 -0.00011 -0.00014 0.00011 -0.00029 0.00065 -0.00020 -0.00018 -0.00004 0.00019 -0.00039 0.00006 -0.00007 -0.00003 -0.00005 0.00014 -0.00005 0.00064 -0.00005 -0.00011 -0.00020 0.00001 -0.00028 0.00017 -0.00019 -0.00025 -0.00003 0.00029 0.00001 0.00040 -0.00025 -0.00013 0.00022 -0.00040 0.00009 -0.00035 0.00081 -0.00036 -0.00096 -0.00111 -0.00085 0.00093 0.00083 0.00134 0.00119 0.00097 0.00172 -0.00031 -0.00043 0.00003 0.00040 0.00045 0.00070 0.00090 -0.00094 0.00026 0.00047 0.00018 0.00014 0.00036 0.00007 0.00035 0.00056 0.00028 -0.00026 -0.00048 -0.00010 -0.00003 -0.00026 0.00013 -0.00043 -0.00066 -0.00027 0.00078 0.00071 0.00058 0.00081 0.00075 0.00062 0.00077 0.00070 0.00057 0.00127 0.00139 0.00099 0.00139 0.00151 0.00111 0.00102 0.00113 0.00074 0.00126 0.00111 0.00131 0.00147 0.00132 0.00152 0.00100 0.00085 0.00105 0.00066 0.00121 0.00185 -0.00127 -0.00072 -0.00008 -0.00006 0.00000 0.00003 0.00009 0.00018 -0.00022 -0.00032 0.00005 -0.00003 0.00004 0.00005 -0.00007 -0.00006 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00026 -0.00003 0.00013 -0.00007 -0.00004 -0.00003 0.00006 0.00000 0.00010 0.00007 0.00001 0.00000 -0.00019 0.00009 -0.00007 -0.00003 -0.00011 -0.00012 0.00024 -0.00004 0.00005 0.00004 -0.00007 -0.00006 0.00011 0.00018 -0.00005 -0.00006 -0.00007 0.00008 -0.00008 0.00018 -0.00007 -0.00007 -0.00003 0.00012 -0.00012 0.00006 -0.00003 0.00001 -0.00005 0.00006 -0.00005 0.00022 -0.00004 -0.00006 -0.00009 0.00004 -0.00007 -0.00002 -0.00012 -0.00010 -0.00001 0.00016 0.00008 0.00025 -0.00013 -0.00010 0.00029 -0.00017 -0.00008 -0.00027 0.00045 -0.00022 -0.00056 -0.00068 -0.00044 0.00058 0.00058 0.00075 0.00074 0.00070 0.00095 -0.00019 -0.00019 -0.00004 0.00026 0.00035 0.00039 0.00320 -0.00338 0.00014 0.00024 0.00009 0.00006 0.00016 0.00001 0.00020 0.00029 0.00014 -0.00010 -0.00019 -0.00001 0.00004 -0.00005 0.00013 -0.00019 -0.00028 -0.00010 0.00046 0.00042 0.00034 0.00049 0.00045 0.00037 0.00044 0.00040 0.00032 0.00076 0.00077 0.00067 0.00077 0.00078 0.00069 0.00068 0.00069 0.00059 0.00081 0.00065 0.00085 0.00084 0.00068 0.00089 0.00073 0.00057 0.00077 0.00346 0.00372 0.00415 -0.00345 -0.00319 -0.00276 2.77690 2.76871 2.77439 2.76708 2.81433 2.65006 2.36252 2.89329 2.92252 2.09234 2.09238 2.10531 2.10527 2.91748 2.09614 2.09612 2.88643 2.09999 2.10003 2.09869 2.09868 2.09028 2.08877 2.09030 2.88416 2.09958 2.09956 2.08544 2.08547 2.85937 2.08577 2.07719 2.08575 1.96186 1.95947 2.02125 1.96242 1.89882 1.89880 1.91878 1.91868 1.86352 1.88371 1.91620 1.91606 1.93269 1.93278 1.88261 1.96264 1.91051 1.91047 1.91046 1.91043 1.85629 1.85516 1.93621 1.93653 1.92297 1.92247 1.89075 1.86022 1.93189 1.93200 1.92331 1.92285 1.89377 1.93638 1.94505 1.93646 1.88251 1.87833 1.88249 1.84454 1.93457 1.93469 1.92938 1.92918 1.89177 1.84163 1.91381 1.91399 1.94928 1.94910 1.89543 2.14350 1.92602 2.21367 1.92336 1.91310 1.92323 1.91561 1.87252 1.91567 -3.13719 -1.02900 1.03779 -3.14089 1.05181 -1.05083 3.13981 1.04826 -1.05231 3.14126 1.05038 -1.05122 -3.13934 1.04208 -1.03769 0.00081 -3.14141 -3.13999 1.04534 -1.04227 1.01350 -1.08435 3.11122 -1.01044 -3.10829 1.08729 -3.14012 -1.01263 1.01565 -1.02179 1.10570 3.13398 1.02483 -3.13088 -1.10259 1.04292 3.14097 -1.04415 -1.08460 1.01345 3.11152 -3.11283 -1.01478 1.08329 3.13963 -1.04646 1.04266 -1.04448 1.05262 -3.14145 1.04045 3.13755 -1.05652 3.14099 -1.06384 1.06252 -1.04791 1.03044 -3.12638 1.04667 3.12503 -1.03180 -1.03123 -3.14125 1.03193 2.10970 -0.00032 -2.11033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000038 0.007119 0.001331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.229550e-06 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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 6 8 9 11 12 13 13 6 7 15 16 17 18 10 19 20 9 21 22 23 24 25 26 27 12 28 29 30 31 14 32 33 34 1.4695 1.4651 1.4681 1.4642 1.4892 1.4025 1.2504 1.531 1.5465 1.1072 1.1072 1.1141 1.1141 1.5439 1.1092 1.1092 1.5274 1.1113 1.1113 1.1106 1.1106 1.1061 1.1053 1.1061 1.5262 1.111 1.111 1.1036 1.1036 1.513 1.1038 1.0991 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 9 12 6 6 6 7 7 15 1 1 1 5 5 17 5 5 5 10 10 19 1 1 1 9 9 21 2 2 2 8 8 23 7 7 7 25 25 26 2 2 2 12 12 28 3 3 3 11 11 30 3 3 4 13 13 13 32 32 33 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 8 11 13 7 15 16 15 16 16 5 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 4 14 14 32 33 34 33 34 34 112.4082 112.2708 115.8052 112.4382 108.7886 108.7897 109.9375 109.9323 106.7828 107.9238 109.7944 109.7836 110.7412 110.7469 107.8519 112.4534 109.4616 109.4598 109.4654 109.4632 106.3517 106.2826 110.9394 110.9584 110.1824 110.1453 108.3363 106.5726 110.6933 110.6997 110.1991 110.1646 108.5121 110.9433 111.4445 110.9503 107.8627 107.617 107.8617 105.6715 110.8449 110.853 110.551 110.5316 108.3942 105.5186 109.66 109.6691 111.6861 111.6657 108.596 122.7992 110.3601 126.8397 110.1838 109.6224 110.1974 109.7721 107.2616 109.7724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 8 8 8 6 6 6 11 11 11 9 9 9 13 13 13 12 12 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 2 28 28 28 29 29 29 3 3 3 4 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 6 6 6 8 8 8 9 9 9 11 11 11 12 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 5 17 18 9 21 22 8 23 24 12 28 29 11 30 31 4 14 1 17 18 1 17 18 1 17 18 10 19 20 10 19 20 10 19 20 25 26 27 25 26 27 25 26 27 2 23 24 2 23 24 2 23 24 3 30 31 3 30 31 3 30 31 32 33 34 32 33 -179.7157 -58.9186 59.4867 -179.9929 60.2311 -60.2511 179.8558 60.0209 -60.3473 179.9919 60.1933 -60.2284 -179.8858 59.6867 -59.4778 -0.1367 -179.7957 -179.9167 59.8798 -59.723 58.0657 -62.1378 178.2595 -57.905 -178.1085 62.2887 -179.91 -58.0089 58.1931 -58.5464 63.3546 179.5566 58.7288 -179.3702 -63.1682 59.7281 179.9398 -59.8452 -62.1708 58.0409 178.256 -178.3769 -58.1653 62.0498 179.8442 -60.0016 59.7016 -59.8884 60.2658 -180.031 59.5745 179.7287 -60.568 179.9189 -60.9909 60.8287 -60.0894 59.0009 -179.1795 59.928 179.0182 -59.1622 -59.2835 -180.1937 58.887 121.0746 0.1644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 0 184.10459999999995 AuxInfo=1/0/N:10,14,7,5,6,8,9,11,12,13,4,1,2,3/CRV:10.3,11.1/rA:34OOOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1;s2s8;s7;s2;s3s11;s3s4;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.633278 0.000000 7.132258 3.632755 0.000000 8.657921 5.027296 2.310239 0.000000 2.394432 6.012856 9.524464 11.024442 0.000000 1.420943 4.742901 8.345606 9.685034 1.521997 0.000000 3.756273 7.260989 10.847833 12.202760 1.526131 2.522134 0.000000 1.421278 2.393976 6.010756 7.354812 3.682236 2.350123 4.870877 0.000000 2.393033 1.422426 4.742835 6.379996 4.782222 3.678975 6.135558 1.516552 0.000000 4.912145 8.523828 12.040990 13.523288 2.518055 3.872754 1.520192 6.169198 7.298190 0.000000 4.741873 1.420727 2.393980 4.214095 7.132242 5.984598 8.471515 3.679029 2.350040 9.647951 0.000000 6.010196 2.392606 1.422453 2.722073 8.398428 7.131910 9.651936 4.781804 3.679600 10.912500 1.516644 0.000000 8.344633 4.750263 1.367220 1.223630 10.737948 9.492447 12.011021 7.142664 5.978400 13.255033 3.661988 2.363008 0.000000 9.466062 5.975942 2.346807 2.407719 11.854427 10.691643 13.191148 8.357324 7.073431 14.368281 4.724595 3.669182 1.498661 0.000000 2.630537 6.163587 9.552293 11.162023 1.097192 2.152045 2.166380 3.963428 4.868804 2.768901 7.176277 8.503296 10.801266 11.849877 0.000000 2.618867 6.153128 9.554905 11.153000 1.097254 2.149553 2.165912 3.954095 4.864245 2.742839 7.174398 8.496013 10.800698 11.857848 1.750615 0.000000 2.065248 4.891254 8.478686 9.683825 2.158967 1.096394 2.773588 2.602446 3.990528 4.189647 6.181546 7.223074 9.566733 10.809842 2.498629 3.060816 0.000000 2.064140 4.891041 8.495365 9.684635 2.159459 1.096296 2.764518 2.601083 3.999735 4.165348 6.193568 7.227160 9.578906 10.832402 3.063114 2.503096 1.783060 0.000000 4.072526 7.398399 10.993015 12.245689 2.160384 2.771659 1.096225 5.032429 6.363880 2.147352 8.652080 9.761639 12.113346 13.330692 2.509588 3.071404 2.571452 3.121202 0.000000 4.049725 7.365794 10.973916 12.209419 2.160851 2.746203 1.096294 5.000701 6.342173 2.144767 8.630530 9.730814 12.088811 13.316803 3.072260 2.529240 3.095590 2.533864 1.764912 0.000000 2.074391 2.649079 6.173093 7.326011 4.005763 2.603391 5.021986 1.096835 2.151927 6.392646 3.971697 4.891510 7.217552 8.487690 4.185216 4.530512 2.371346 2.956685 4.941786 5.211314 0.000000 2.072584 2.637577 6.181087 7.318711 4.012454 2.615945 5.029285 1.096661 2.153024 6.385384 3.974254 4.885883 7.221202 8.501230 4.544445 4.178759 2.979496 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10.889023 9.659564 12.209136 7.221175 6.104346 13.457882 3.709547 2.450084 0.000000 9.604077 6.061317 2.394267 2.474072 12.023481 10.878659 13.403622 8.456406 7.211552 14.583317 4.777031 3.775496 1.512979 0.000000 2.641639 6.204866 9.648576 11.225017 1.107200 2.159142 2.187575 4.017673 4.869920 2.808604 7.262391 8.546095 10.927623 11.999500 0.000000 2.640341 6.206100 9.650541 11.227499 1.107212 2.159165 2.187518 4.019730 4.870491 2.809964 7.263650 8.547716 10.930219 12.001477 1.777571 0.000000 2.123577 4.999733 8.635244 9.787514 2.189407 1.114121 2.822030 2.693151 4.077669 4.255882 6.343691 7.312187 9.746728 11.015605 2.524268 3.094504 0.000000 2.123419 5.002647 8.638976 9.791525 2.189458 1.114093 2.820858 2.697459 4.080004 4.256086 6.346733 7.315439 9.751045 11.019309 3.094538 2.525369 1.800970 0.000000 4.131671 7.516380 11.157390 12.371813 2.182969 2.789384 1.109248 5.139498 6.441535 2.180675 8.815117 9.865791 12.307387 13.545359 2.541991 3.100794 2.594439 3.149092 0.000000 4.131656 7.518684 11.160215 12.375616 2.182930 2.790795 1.109228 5.142471 6.442900 2.180631 8.817188 9.868526 12.310984 13.548212 3.100806 2.540637 3.153271 2.594672 1.775844 0.000000 2.131966 2.649968 6.211073 7.311657 4.112801 2.718643 5.180284 1.111261 2.176978 6.557988 4.025609 4.861297 7.277070 8.571917 4.259322 4.623153 2.494712 3.082526 5.085501 5.395216 0.000000 2.132221 2.646794 6.210309 7.309073 4.116388 2.719099 5.182765 1.111286 2.176524 6.562642 4.024623 4.858634 7.276180 8.571133 4.624503 4.267531 3.075989 2.499964 5.391904 5.091074 1.801905 0.000000 2.643623 2.130972 5.014907 6.789614 4.902396 4.026247 6.350614 2.176669 1.110568 7.401937 2.709813 4.087055 6.328814 7.323865 4.705838 5.034574 4.250789 4.618350 6.519636 6.761150 2.521843 3.100054 0.000000 2.640588 2.131049 5.018285 6.791681 4.901503 4.023763 6.349090 2.176227 1.110564 7.401941 2.712474 4.088549 6.332356 7.327162 5.034775 4.705528 4.614133 4.249329 6.758401 6.517727 3.100057 2.522748 1.802750 0.000000 5.146542 8.782988 12.260448 13.808752 2.832312 4.255367 2.197255 6.506185 7.459474 1.106138 9.868533 11.142929 13.537602 14.612868 2.619984 3.169710 4.470762 4.817560 2.546225 3.106730 6.692393 6.933957 7.320365 7.537646 0.000000 5.942893 9.560892 13.161509 14.538475 3.533689 4.754210 2.202957 7.180265 8.336787 1.105311 10.770048 11.943796 14.382238 15.546890 3.824883 3.826344 4.947493 4.947554 2.526761 2.527502 7.358577 7.362770 8.399006 8.398772 1.787541 0.000000 5.147661 8.786040 12.264245 13.813166 2.833340 4.257029 2.197345 6.509492 7.461871 1.106140 9.871618 11.146451 13.542025 14.616774 3.169014 2.622595 4.818851 4.473427 3.106809 2.545495 6.932691 6.702215 7.538726 7.322807 1.785415 1.787531 0.000000 5.012034 2.129828 2.647701 4.644595 7.372672 6.364660 8.800766 4.097163 2.712649 9.899308 1.111047 2.180454 3.978549 4.851741 7.438070 7.220641 6.759597 6.518100 9.115351 8.939828 4.632840 4.268221 3.090984 2.515138 9.996382 10.888831 9.837053 0.000000 5.012506 2.129925 2.646032 4.643016 7.371762 6.364268 8.799825 4.095837 2.713047 9.897633 1.111043 2.180205 3.976012 4.850828 7.218452 7.438136 6.514676 6.762089 8.937445 9.116447 4.265558 4.630786 2.512615 3.095601 9.832258 10.887036 9.997427 1.802191 0.000000 6.220410 2.657770 2.131040 2.714915 8.600244 7.287197 9.830917 4.890654 4.039991 11.147250 2.189073 1.103562 2.730451 4.119072 8.818404 8.637478 7.437983 7.220859 9.968050 9.810018 5.055119 4.720901 4.642961 4.281368 11.363036 12.018183 11.224907 2.536971 3.109231 0.000000 6.218908 2.656133 2.131173 2.713883 8.597495 7.284694 9.827920 4.887456 4.038762 11.143758 2.188837 1.103586 2.729091 4.120548 8.633160 8.817326 7.215024 7.438391 9.804240 9.968117 4.720333 5.047118 4.280614 4.643158 11.217810 12.014445 11.363068 3.109270 2.537395 1.792344 0.000000 9.641968 6.216752 2.661444 3.183220 12.036877 10.955549 13.447698 8.568058 7.262357 14.576870 4.874927 4.073479 2.158650 1.103758 11.911286 12.044972 11.057967 11.205325 13.562822 13.681229 8.638334 8.821466 7.205754 7.428276 14.522734 15.561312 14.635277 5.023947 4.693603 4.662460 4.309150 0.000000 10.548640 6.943656 3.337702 2.632008 12.974316 11.780446 14.322501 9.345089 8.167272 15.540697 5.737885 4.587926 2.148049 1.099135 12.975678 12.977600 11.877333 11.880891 14.432865 14.435811 9.407300 9.405770 8.315174 8.317835 15.591021 16.484221 15.594955 5.856311 5.855860 4.801730 4.803626 1.801989 0.000000 9.638274 6.212893 2.658616 3.181827 12.034088 10.952270 13.444917 8.565044 7.258641 14.574741 4.871091 4.069422 2.158830 1.103768 12.040595 11.910465 11.198484 11.058218 13.675672 13.562328 8.819289 8.635479 7.420902 7.205367 14.629673 15.559259 14.524518 4.690608 5.019815 4.302924 4.660175 1.777527 1.802001 0.000000 4.6476737 0.1134648 0.1114715 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= 164 164 164 164 164 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 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= 7750 NPrTT= 38580 LenC2= 5955 LenP2D= 18967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.12D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 165 165 165 165 165 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -692.705340717879 -692.817997486929 -0.112656769051 -692.909078458380 -0.091080971451 -692.331558819578 0.577519638802 -692.984789211202 -0.653230391624 -693.030468778156 -0.045679566953 -693.038475312745 -0.008006534589 -693.038774842666 -0.000299529921 -693.038789310174 -0.000014467508 -693.038945005666 -0.000155695492 -693.038944927042 0.000000078624 -693.038945117038 -0.000000189996 -693.038945135098 -0.000000018060 -693.038945149918 -0.000000014820 -693.038945150141 -0.000000000224 -693.038945150154 -0.000000000013 -693.038945150 16 6.907599826313e+02 -3.334612310808e+03 1.093715968280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 402653184 MDV= 269845012 LenX= 269845012 LenY= 269812171 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.37146025e-01 6.50153730e-01 -3.52864254e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004947141 0.029400723 0.000567825 0.003554217 -0.030641340 -0.000151823 0.000494325 0.023862026 -0.000287796 -0.005370280 -0.042347574 0.000791255 0.004160270 -0.001311173 0.000253339 -0.016359655 0.001990215 -0.000250679 0.000850991 0.002202402 0.000242698 0.014778723 -0.008015377 0.000056201 -0.015206759 0.009027801 0.000231790 -0.005957420 -0.001058884 -0.000338677 0.014590580 0.012020602 -0.000156671 -0.027786573 -0.022732207 0.000511801 0.024648066 0.028845815 -0.000729450 0.007452014 -0.001337303 -0.000045667 0.000566577 0.003028323 -0.006016957 0.000449297 0.002669275 0.006248873 -0.001194751 -0.008939249 -0.008713569 -0.001562689 -0.009474229 0.008117311 0.000581996 -0.005568908 -0.005939792 0.000933423 -0.006088655 0.005378019 0.002460740 -0.006806743 -0.008477159 0.002697714 -0.007234804 0.008236398 -0.002126360 0.006662970 -0.008138041 -0.002545066 0.006572814 0.008259899 -0.000882750 0.005110692 -0.004916869 -0.007623402 -0.001988381 -0.000042254 -0.000658418 0.004532488 0.005478515 0.001342313 0.007406808 0.008280086 0.001415769 0.007294262 -0.008397580 -0.000048389 -0.005023536 0.003935122 -0.000300000 -0.005075739 -0.003752772 -0.000803259 0.007734868 -0.002787703 0.003259352 -0.002586176 0.000013637 -0.000757736 0.007868194 0.002540691 0.042347574 0.009892427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -693.052703380225 -693.052726483133 -0.000023102907 -693.052725098421 0.000001384711 -693.052858711994 -0.000133613572 -693.052858736536 -0.000000024543 -693.052858851249 -0.000000114713 -693.052858866024 -0.000000014775 -693.052858868002 -0.000000001978 -693.052858868408 -0.000000000406 -693.052858868435 -0.000000000027 -693.052858868 10 6.897143620485e+02 -3.306246909904e+03 1.080403741251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 402653184 MDV= 269845012 LenX= 269845012 LenY= 269812171 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807117 -18.769412 -18.761994 -18.759309 -10.031919 -9.954968 -9.951121 -9.944086 -9.940495 -9.938740 -9.910261 -9.894545 -9.889163 -9.882308 -1.008145 -0.941739 -0.930840 -0.926781 -0.724671 -0.715532 -0.688151 -0.662502 -0.632168 -0.571734 -0.553472 -0.543332 -0.518546 -0.511167 -0.452416 -0.450236 -0.436874 -0.435429 -0.420938 -0.415261 -0.406420 -0.402431 -0.394325 -0.380700 -0.373229 -0.362772 -0.359465 -0.346566 -0.334873 -0.333190 -0.318509 -0.307534 -0.307458 -0.295190 -0.289366 -0.280150 -0.275550 -0.264665 -0.258208 -0.228340 -0.212647 -0.201320 -0.046504 0.013600 0.057421 0.084574 0.086313 0.092154 0.097139 0.099984 0.109357 0.122997 0.128794 0.132760 0.140824 0.142742 0.151197 0.153096 0.154703 0.159096 0.163877 0.167346 0.168378 0.175387 0.176714 0.178674 0.190027 0.192266 0.198628 0.205853 0.219995 0.226330 0.228490 0.238874 0.240924 0.241040 0.254848 0.260326 0.264072 0.270030 0.276249 0.279462 0.282163 0.287452 0.303287 0.313985 0.315141 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13239 0.85938 0.94308 0.91973 0.93440 1.11367 1.36174 0.16063 0.38377 0.47434 1.13238 0.85940 0.94216 0.91883 0.93352 1.11429 1.36440 0.16529 0.38135 0.47589 1.13242 0.85929 0.95234 0.89140 0.97292 1.17982 1.26040 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0.51354 0.28741 0.51350 0.28747 0.51354 0.28283 0.51351 0.28264 0.51072 0.27771 0.51127 0.27255 0.51072 0.27768 0.51341 0.28448 0.51339 0.28444 0.51087 0.24739 0.51084 0.24740 0.50310 0.24904 0.50535 0.24804 0.50306 0.24891 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.283135 -0.287509 -0.268182 -0.243838 -0.370899 -0.242562 -0.347091 -0.260780 -0.262930 -0.685429 -0.254203 -0.277885 0.293691 -0.747468 0.206102 0.206227 0.182619 0.182868 0.192546 0.192685 0.199050 0.199025 0.203629 0.203848 0.211567 0.216183 0.211593 0.202113 0.202170 0.241736 0.241755 0.247861 0.246608 0.248034 0.00000 -5.03153155e-01 6.82432971e-01 9.60006029e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2789 1.7346 0.0244 2.1552 -80.1040 -90.1729 -83.8987 19.1749 0.3188 -0.1399 4.6212 -5.4477 0.8265 19.1749 0.3188 -0.1399 44.1904 1.8141 1.3122 -4.2361 73.9544 1.6306 20.7898 -0.6523 0.5828 -0.6319 -11208.9275 -363.2261 -139.1938 610.2562 16.7116 -3.3526 -2.2867 7.3635 -1.1261 -2161.5115 -1950.6211 -71.8778 -4.7660 3.3486 -10.8772 0 -693.0528589 8.719E-9 9.245E-5 3.4357341,-4.0502382,0.6145041,14.2560432,0.2370276,-0.1040453 C01 [X(C10H20O4)] -0.5031532 0.682433 0.0096001 @ 0.000009536 -0.000040316 -0.000035142 -0.000004212 0.000018991 -0.000020480 0.000072824 -0.000055952 -0.000188082 -0.000003113 0.000060146 -0.000265872 -0.000012253 -0.000018594 0.000004624 0.000071780 0.000052980 0.000019502 0.000028154 -0.000012999 0.000005651 -0.000058331 0.000079860 0.000025055 0.000041875 -0.000077998 0.000012270 0.000000243 0.000012507 -0.000007097 -0.000041107 -0.000062963 0.000002632 0.000016305 0.000036447 -0.000028487 -0.000134746 -0.000092423 0.000754413 0.000006388 0.000154777 -0.000246029 0.000000192 0.000018933 -0.000021574 0.000002459 0.000024888 0.000016924 -0.000013784 -0.000013368 -0.000024543 -0.000015218 -0.000021141 0.000022352 -0.000004318 -0.000003309 -0.000016828 -0.000004482 -0.000010460 0.000012852 0.000026198 -0.000038170 -0.000026634 0.000002825 -0.000037180 0.000025232 -0.000024452 0.000036914 -0.000027652 -0.000001865 0.000042787 0.000023155 -0.000004140 0.000006521 -0.000018428 -0.000027363 -0.000010935 0.000002119 -0.000000546 0.000014600 0.000014911 0.000020709 0.000037183 0.000025138 0.000004837 0.000028372 -0.000026367 -0.000007429 -0.000022827 0.000018207 -0.000003707 -0.000026631 -0.000005570 0.000049764 0.000015699 -0.000011522 0.000041628 -0.000034840 -0.000020130 -0.000034651 -0.000061498 0.000005401 184.10459999999995 AuxInfo=1/0/N:10,14,7,5,6,8,9,11,12,13,4,1,2,3/CRV:10.3,11.1/rA:34OOOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1;s2s8;s7;s2;s3s11;s3s4;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000031288 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:10,14,7,5,6,8,9,11,12,13,4,1,2,3/CRV:10.3,11.1/rA:34OOOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1;s2s8;s7;s2;s3s11;s3s4;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5108.inp" -scrdir="/scratch/" chk=000031288-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000031288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000759 0.000093 0.009949 0.003751 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.203074e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.0759073395 180 416 180 56 56 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 0 184.10459999999995 AuxInfo=1/0/N:10,14,7,5,6,8,9,11,12,13,4,1,2,3/CRV:10.3,11.1/rA:34OOOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1;s2s8;s7;s2;s3s11;s3s4;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.670318 0.000000 7.220420 3.670909 0.000000 8.714051 5.049948 2.330266 0.000000 2.426584 6.085914 9.643834 11.114210 0.000000 1.469506 4.837428 8.484547 9.784529 1.531033 0.000000 3.823458 7.385168 11.012175 12.341160 1.546544 2.558003 0.000000 1.465140 2.401610 6.062773 7.366422 3.761515 2.438763 4.993143 0.000000 2.394714 1.468124 4.833057 6.455805 4.812162 3.741543 6.211495 1.527449 0.000000 4.995121 8.652537 12.208037 13.671182 2.568890 3.934236 1.543874 6.306665 7.375013 0.000000 4.827164 1.464229 2.400688 4.229792 7.247058 6.126520 8.633329 3.740593 2.434900 9.809202 0.000000 6.045055 2.383422 1.489184 2.743381 8.466165 7.212439 9.764858 4.773678 3.730577 11.033981 1.526243 0.000000 8.462999 4.823973 1.402466 1.250361 10.889024 9.659564 12.209136 7.221175 6.104345 13.457882 3.709546 2.450084 0.000000 9.604077 6.061317 2.394267 2.474072 12.023482 10.878659 13.403623 8.456406 7.211552 14.583318 4.777031 3.775496 1.512979 0.000000 2.641640 6.204867 9.648576 11.225018 1.107200 2.159143 2.187575 4.017673 4.869921 2.808604 7.262391 8.546095 10.927623 11.999501 0.000000 2.640341 6.206100 9.650541 11.227499 1.107213 2.159166 2.187519 4.019730 4.870492 2.809965 7.263650 8.547716 10.930219 12.001477 1.777571 0.000000 2.123578 4.999733 8.635244 9.787515 2.189408 1.114122 2.822030 2.693151 4.077670 4.255882 6.343692 7.312188 9.746729 11.015606 2.524269 3.094505 0.000000 2.123420 5.002647 8.638976 9.791526 2.189459 1.114093 2.820857 2.697459 4.080004 4.256086 6.346733 7.315439 9.751046 11.019310 3.094538 2.525369 1.800970 0.000000 4.131671 7.516379 11.157389 12.371813 2.182969 2.789384 1.109248 5.139497 6.441535 2.180675 8.815117 9.865791 12.307386 13.545359 2.541990 3.100794 2.594438 3.149092 0.000000 4.131656 7.518684 11.160215 12.375616 2.182930 2.790795 1.109228 5.142470 6.442901 2.180632 8.817189 9.868526 12.310984 13.548212 3.100806 2.540637 3.153271 2.594671 1.775844 0.000000 2.131967 2.649967 6.211072 7.311657 4.112802 2.718643 5.180284 1.111261 2.176978 6.557989 4.025609 4.861297 7.277070 8.571917 4.259323 4.623153 2.494713 3.082527 5.085501 5.395216 0.000000 2.132221 2.646794 6.210309 7.309073 4.116389 2.719099 5.182765 1.111286 2.176524 6.562642 4.024624 4.858634 7.276180 8.571133 4.624503 4.267531 3.075990 2.499964 5.391904 5.091074 1.801905 0.000000 2.643623 2.130972 5.014907 6.789614 4.902396 4.026247 6.350614 2.176670 1.110568 7.401938 2.709813 4.087055 6.328814 7.323865 4.705838 5.034574 4.250790 4.618351 6.519636 6.761150 2.521843 3.100055 0.000000 2.640588 2.131049 5.018285 6.791681 4.901503 4.023763 6.349090 2.176228 1.110565 7.401941 2.712474 4.088550 6.332356 7.327163 5.034775 4.705528 4.614134 4.249330 6.758401 6.517727 3.100057 2.522749 1.802750 0.000000 5.146542 8.782988 12.260448 13.808753 2.832311 4.255367 2.197255 6.506184 7.459474 1.106138 9.868533 11.142929 13.537602 14.612869 2.619984 3.169711 4.470762 4.817559 2.546225 3.106730 6.692393 6.933957 7.320365 7.537646 0.000000 5.942893 9.560892 13.161509 14.538475 3.533689 4.754210 2.202957 7.180265 8.336787 1.105311 10.770049 11.943796 14.382238 15.546890 3.824883 3.826344 4.947493 4.947553 2.526761 2.527502 7.358577 7.362770 8.399006 8.398772 1.787541 0.000000 5.147662 8.786040 12.264245 13.813166 2.833340 4.257030 2.197346 6.509492 7.461871 1.106140 9.871619 11.146452 13.542026 14.616775 3.169015 2.622596 4.818852 4.473427 3.106810 2.545495 6.932691 6.702216 7.538727 7.322807 1.785414 1.787531 0.000000 5.012034 2.129829 2.647701 4.644595 7.372673 6.364660 8.800766 4.097164 2.712649 9.899308 1.111047 2.180455 3.978549 4.851741 7.438070 7.220641 6.759598 6.518101 9.115351 8.939828 4.632840 4.268221 3.090984 2.515138 9.996382 10.888831 9.837054 0.000000 5.012506 2.129925 2.646032 4.643017 7.371762 6.364268 8.799824 4.095837 2.713046 9.897633 1.111043 2.180206 3.976012 4.850829 7.218452 7.438135 6.514676 6.762089 8.937445 9.116447 4.265558 4.630786 2.512615 3.095601 9.832257 10.887036 9.997427 1.802190 0.000000 6.220409 2.657769 2.131039 2.714915 8.600244 7.287196 9.830916 4.890654 4.039990 11.147250 2.189073 1.103562 2.730452 4.119073 8.818404 8.637477 7.437983 7.220859 9.968050 9.810018 5.055119 4.720901 4.642960 4.281368 11.363035 12.018182 11.224906 2.536971 3.109231 0.000000 6.218908 2.656133 2.131172 2.713883 8.597496 7.284694 9.827920 4.887456 4.038762 11.143759 2.188837 1.103586 2.729091 4.120548 8.633161 8.817326 7.215025 7.438392 9.804240 9.968118 4.720333 5.047118 4.280614 4.643159 11.217811 12.014445 11.363069 3.109270 2.537396 1.792344 0.000000 9.641967 6.216752 2.661444 3.183220 12.036877 10.955548 13.447697 8.568058 7.262356 14.576870 4.874926 4.073479 2.158650 1.103758 11.911286 12.044971 11.057967 11.205325 13.562821 13.681229 8.638334 8.821466 7.205753 7.428275 14.522734 15.561312 14.635277 5.023946 4.693602 4.662460 4.309149 0.000000 10.548639 6.943656 3.337702 2.632008 12.974317 11.780446 14.322501 9.345090 8.167272 15.540697 5.737885 4.587926 2.148049 1.099134 12.975678 12.977600 11.877333 11.880892 14.432864 14.435811 9.407300 9.405770 8.315174 8.317836 15.591021 16.484221 15.594956 5.856311 5.855861 4.801730 4.803626 1.801990 0.000000 9.638274 6.212893 2.658616 3.181828 12.034088 10.952270 13.444917 8.565045 7.258641 14.574741 4.871091 4.069423 2.158829 1.103768 12.040595 11.910465 11.198484 11.058218 13.675672 13.562328 8.819289 8.635479 7.420902 7.205367 14.629673 15.559259 14.524519 4.690608 5.019815 4.302924 4.660175 1.777527 1.802001 0.000000 C10H20O4 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 0 184.10459999999995 AuxInfo=1/0/N:10,14,7,5,6,8,9,11,12,13,4,1,2,3/CRV:10.3,11.1/rA:34OOOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1;s2s8;s7;s2;s3s11;s3s4;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.6476725 0.1134648 0.1114715 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= 7750 NPrTT= 38580 LenC2= 5955 LenP2D= 18967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.12D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 164 165 165 165 165 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -692.735661177422 -692.838147299368 -0.102486121946 -692.896526159157 -0.058378859789 -692.448363338061 0.448162821096 -693.015409221660 -0.567045883598 -693.049656581727 -0.034247360068 -693.052606994024 -0.002950412297 -693.052707431865 -0.000100437841 -693.052716831012 -0.000009399148 -693.052861062920 -0.000144231907 -693.052861114154 -0.000000051234 -693.052861158336 -0.000000044183 -693.052861188456 -0.000000030119 -693.052861202929 -0.000000014474 -693.052861203052 -0.000000000123 -693.052861203065 -0.000000000013 -693.052861203 16 6.897143442633e+02 -3.306246800380e+03 1.080403687574e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 402653184 MDV= 269844708 LenX= 269844708 LenY= 269811867 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= 16290 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135665000. 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= 16290 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= 6.94D-15 1.00D-09 XBig12= 1.23D+02 3.92D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.94D-15 1.00D-09 XBig12= 3.01D+01 1.51D+00. 102 vectors produced by pass 2 Test12= 6.94D-15 1.00D-09 XBig12= 1.06D-01 4.12D-02. 102 vectors produced by pass 3 Test12= 6.94D-15 1.00D-09 XBig12= 2.79D-05 6.66D-04. 50 vectors produced by pass 4 Test12= 6.94D-15 1.00D-09 XBig12= 2.04D-09 5.25D-06. 4 vectors produced by pass 5 Test12= 6.94D-15 1.00D-09 XBig12= 1.64D-13 4.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 462 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.788 -0.168 110.271 0.024 0.004 93.328 205.180 -7.799 199.848 0.067 0.010 151.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1089.600S Mon May 1 10:29:49 2017 -18.80712 -18.76941 -18.76199 -18.75931 -10.03192 -9.95497 -9.95112 -9.94409 -9.94050 -9.93874 -9.91026 -9.89455 -9.88916 -9.88231 -1.00814 -0.94174 -0.93084 -0.92678 -0.72467 -0.71553 -0.68815 -0.66250 -0.63217 -0.57173 -0.55347 -0.54333 -0.51855 -0.51117 -0.45242 -0.45024 -0.43687 -0.43543 -0.42094 -0.41526 -0.40642 -0.40243 -0.39432 -0.38070 -0.37323 -0.36277 -0.35946 -0.34657 -0.33487 -0.33319 -0.31851 -0.30753 -0.30746 -0.29519 -0.28937 -0.28015 -0.27555 -0.26467 -0.25821 -0.22834 -0.21265 -0.20132 -0.04650 0.01360 0.05742 0.08457 0.08631 0.09215 0.09714 0.09998 0.10936 0.12300 0.12879 0.13276 0.14082 0.14274 0.15120 0.15310 0.15470 0.15910 0.16388 0.16735 0.16838 0.17539 0.17671 0.17867 0.19003 0.19227 0.19863 0.20585 0.21999 0.22633 0.22849 0.23887 0.24092 0.24104 0.25485 0.26033 0.26407 0.27003 0.27625 0.27946 0.28216 0.28745 0.30329 0.31398 0.31514 0.31865 0.33987 0.34009 0.34855 0.37014 0.37153 0.37295 0.40057 0.41396 0.42210 0.44844 0.46277 0.47186 0.48142 0.48489 0.50264 0.50307 0.51991 0.54313 0.59387 0.65345 0.68954 0.69714 0.76740 0.82128 0.82717 0.83482 0.85331 0.85743 0.86316 0.86908 0.87178 0.88991 0.90904 0.93069 0.94168 0.97177 0.98089 0.98844 0.99108 0.99260 1.01632 1.02131 1.04309 1.07445 1.08212 1.09335 1.09864 1.10949 1.11477 1.12407 1.14022 1.15825 1.16908 1.18113 1.20411 1.22251 1.26086 1.27172 1.32693 1.40696 1.62809 1.68118 1.73973 1.78566 22.36222 22.47363 22.48885 22.52486 22.56652 22.58235 22.60350 22.61633 22.64246 22.66514 41.49190 41.51698 41.52282 41.54117 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.283136 -0.287510 -0.268181 -0.243839 -0.370897 -0.242565 -0.347094 -0.260776 -0.262926 -0.685429 -0.254207 -0.277883 0.293691 -0.747465 0.206102 0.206227 0.182618 0.182871 0.192546 0.192686 0.199048 0.199024 0.203628 0.203846 0.211567 0.216184 0.211594 0.202112 0.202173 0.241738 0.241753 0.247860 0.246607 0.248034 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 O O O O C C C C C C C C C C -0.283136 -0.287510 -0.268181 -0.243839 0.041431 0.122923 0.038139 0.137296 0.144548 -0.046085 0.150077 0.205609 0.293691 -0.004963 0.00000 4.99391015e-01 -6.85255677e-01 -1.64246849e-03 1.76787948e+02 -1.67719487e-01 1.10270673e+02 2.37877415e-02 4.08964772e-03 9.33281585e+01 -34.6496 -2.8479 -0.0010 -0.0006 0.0003 3.5211 12.5339 18.5133 30.8644 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 -34.3983 17.1863 30.8642 33.7025 39.7520 59.0858 74.4677 80.3835 101.8672 112.2673 125.1469 141.2672 151.0612 169.4489 185.9475 229.3772 231.9625 308.3204 334.7674 412.4794 431.8331 494.9920 511.0425 564.5441 617.8686 742.3251 807.4950 814.8436 826.6718 833.3543 887.5057 917.8631 937.5502 948.5353 961.0885 1008.4079 1024.5812 1041.5732 1058.5547 1074.7296 1082.7762 1095.5303 1097.8833 1115.9568 1117.0093 1135.8550 1148.6551 1168.9272 1179.7592 1205.5383 1211.3619 1250.8222 1254.4256 1269.4763 1272.6723 1283.9758 1302.2110 1325.9953 1346.8391 1366.2441 1382.0468 1391.5657 1399.7330 1424.2968 1453.3281 1454.9344 1470.3111 1473.5966 1476.2233 1477.5700 1480.3546 1484.3389 1489.3595 1494.7845 1497.3200 1655.7625 2910.3398 2940.3576 2942.8155 2951.4614 2957.7151 2967.4571 2976.0952 2984.6706 2992.3088 2997.2366 3008.5536 3010.3995 3017.3047 3028.3884 3055.1272 3074.4441 3075.3887 3096.3022 3100.4630 3144.6146 1.0711 4.4720 4.5948 3.0224 3.1539 1.9541 2.6930 4.5075 2.2183 2.9210 2.1751 3.0046 4.1685 5.5456 2.9703 1.1311 4.0083 4.1426 3.8459 3.3307 3.9362 3.1746 4.8965 3.0027 4.7905 1.0734 1.1264 1.1001 6.7711 1.1010 2.7166 3.1933 1.1461 4.0482 4.6914 2.4687 4.5714 1.6640 5.2051 8.4173 2.3512 3.0797 1.4304 2.6735 1.4569 2.7820 1.3958 1.1646 1.1742 3.6862 1.3702 1.1350 1.1499 1.2836 1.1566 1.0860 1.2085 1.2864 1.4796 1.4310 1.2521 1.2300 1.4671 1.5766 1.0620 1.0470 1.0756 1.0691 1.0790 1.0419 1.0731 1.0794 1.0854 1.0817 1.0799 9.4649 1.0547 1.0556 1.0551 1.0544 1.1057 1.0587 1.0365 1.1049 1.0593 1.1069 1.0368 1.1005 1.1102 1.0571 1.1039 1.1011 1.0994 1.0974 1.1091 1.1009 0.0007 0.0008 0.0026 0.0020 0.0029 0.0040 0.0088 0.0172 0.0136 0.0217 0.0201 0.0353 0.0560 0.0938 0.0605 0.0351 0.1271 0.2320 0.2539 0.3339 0.4325 0.4583 0.7534 0.5638 1.0775 0.3485 0.4327 0.4304 2.7263 0.4505 1.2607 1.5851 0.5935 2.1460 2.5532 1.4791 2.8274 1.0636 3.4364 5.7282 1.6241 2.1777 1.0158 1.9617 1.0710 2.1148 1.0851 0.9376 0.9629 3.1564 1.1847 1.0462 1.0661 1.2188 1.1037 1.0549 1.2074 1.3327 1.5814 1.5738 1.4090 1.4033 1.6936 1.8845 1.3216 1.3058 1.3700 1.3678 1.3854 1.3402 1.3856 1.4013 1.4186 1.4241 1.4265 15.2885 5.2634 5.3774 5.3835 5.4115 5.6992 5.4930 5.4089 5.7990 5.5881 5.8589 5.5292 5.8759 5.9550 5.7120 6.0705 6.1322 6.1266 6.1986 6.2819 6.4138 0.6966 0.0084 0.6306 2.7399 0.3896 0.8825 0.0183 0.2981 0.8784 4.5988 2.1910 8.9855 0.2098 0.4156 14.8252 0.1136 9.2228 5.6787 9.6944 0.9209 9.6332 3.5141 0.7387 2.9250 6.0337 9.1516 0.3087 0.5249 33.4701 1.0229 17.6333 8.1927 0.6846 10.6648 0.7381 115.6657 1.1766 9.7860 17.4793 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