Gaussian 09 GINC-KIMIK2024 CBGUSER 000217312 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 289.16016099999985 0 1 AuxInfo=1/0/N:12,19,10,13,17,18,14,15,9,16,11,8,6,7,5,4,3,2,1/E:(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1,18.4/rA:35SP4OOO1O1O1NCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s1;s9;s3;s10;s4;s11;s11;s8;s14s16;s15s16;s13;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23973.inp" -scrdir="/scratch/" chk=000217312.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217312 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 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 4 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 19 2 9 3 4 5 11 13 8 8 16 10 20 21 12 22 23 14 15 24 25 26 19 27 28 17 29 18 30 17 18 31 32 33 34 35 2.0659 1.8507 1.6883 1.6277 1.4712 1.3679 1.4559 1.2213 1.222 1.4687 1.5216 1.1071 1.1103 1.5282 1.111 1.1104 1.4051 1.4133 1.0965 1.0971 1.0971 1.5133 1.1058 1.1134 1.3909 1.0983 1.386 1.0893 1.4069 1.4099 1.0975 1.0967 1.1002 1.1005 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 6 6 7 1 1 1 10 10 20 9 9 9 12 12 22 3 3 14 10 10 10 24 24 25 4 4 4 19 19 27 11 11 17 11 11 18 8 8 17 14 14 16 15 15 16 13 13 13 33 33 34 1 2 2 2 2 2 2 3 4 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 3 4 5 4 5 5 11 13 7 16 16 10 20 21 20 21 21 12 22 23 22 23 23 14 15 15 24 25 26 25 26 26 19 27 28 27 28 28 17 29 29 18 30 30 17 18 18 16 31 31 16 32 32 33 34 35 34 35 35 101.3594 94.2795 108.0568 118.4771 104.3202 116.017 113.383 122.4615 121.8068 124.5047 117.8041 117.6912 105.6727 108.4185 111.7112 112.0854 111.4901 107.478 110.484 110.6026 110.9441 109.4391 109.4002 105.8583 125.1786 112.8823 121.9129 111.9652 110.9263 111.8583 107.222 107.4643 107.1457 112.4297 110.0431 99.2967 113.2856 111.89 109.0072 118.5935 121.9743 119.4188 118.9903 119.3044 121.7012 119.6163 119.3628 121.0204 119.949 120.5232 119.5275 119.5287 121.0172 119.4538 111.6149 113.2252 110.9502 106.7842 107.024 106.8982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 2 2 2 1 4 5 1 3 5 2 2 2 2 2 6 6 7 7 1 1 1 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 3 3 15 15 3 3 14 14 4 4 4 27 27 27 28 28 28 11 11 29 29 11 11 30 30 8 8 18 18 8 8 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 2 2 9 9 9 3 3 3 4 4 4 11 11 13 13 13 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 3 4 5 10 20 21 11 11 11 13 13 13 14 15 19 27 28 17 18 17 18 12 22 23 12 22 23 12 22 23 24 25 26 24 25 26 24 25 26 17 29 17 29 18 30 18 30 33 34 35 33 34 35 33 34 35 16 31 16 31 16 32 16 32 14 31 14 31 15 32 15 32 -104.0552 149.3693 18.6967 -152.519 87.1479 -31.1024 169.5999 -80.5295 44.9485 38.3205 -61.1319 171.7408 -19.5279 162.3142 69.3454 -57.9432 -172.2121 -0.0568 179.6838 179.8552 -0.4041 -178.1315 60.5379 -56.6214 -60.2278 178.4416 61.2824 60.309 -61.0216 -178.1809 60.5996 -179.6635 -60.0949 -177.3826 -57.6457 61.9228 -61.8195 57.9174 177.4859 -178.6408 0.0165 -0.6402 178.0171 178.6569 -0.6202 0.4306 -178.8464 46.7211 -73.8116 165.9902 172.2633 51.7306 -68.4676 -64.0233 175.444 55.2458 0.1784 -179.9824 -178.5141 1.3251 0.2389 -179.9089 179.4979 -0.6498 -179.7803 0.3789 0.4834 -179.3574 179.5674 -0.2872 -0.6957 179.4498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59098 LenC2= 9931 LenP2D= 30190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.08D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00282 0.00335 0.00420 0.00502 0.00659 0.00687 0.00783 0.00931 0.01421 0.01634 0.01973 0.02033 0.02070 0.02090 0.02105 0.02138 0.02149 0.02180 0.03818 0.04853 0.04953 0.05210 0.05330 0.05491 0.05592 0.05655 0.05686 0.05927 0.08228 0.09501 0.11267 0.11602 0.11868 0.12093 0.12382 0.13810 0.13961 0.14400 0.15389 0.15751 0.15918 0.15956 0.15995 0.16005 0.16007 0.16044 0.16056 0.16120 0.16360 0.18270 0.19667 0.21463 0.21629 0.22026 0.22480 0.22720 0.23164 0.23664 0.24641 0.24770 0.25007 0.25061 0.25947 0.26534 0.28785 0.29832 0.30542 0.31281 0.32539 0.32562 0.32736 0.32982 0.33021 0.33232 0.33687 0.33832 0.33876 0.33911 0.33982 0.34022 0.34062 0.34071 0.34509 0.34895 0.35401 0.36161 0.38757 0.40627 0.41759 0.43886 0.44776 0.45093 0.45772 0.47964 0.53450 0.65103 0.91726 0.94670 RFO step: Lambda=-8.12052739D-09. 1 2 0.00127603 0.00000072 0.00000044 0.00000001 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 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 4.29774 3.62361 3.34378 3.26222 2.99919 2.66201 2.82914 2.44314 2.44421 2.79175 2.90063 2.08731 2.08480 2.92202 2.09216 2.09093 2.68058 2.67845 2.08997 2.08716 2.08876 2.89017 2.09323 2.08327 2.65784 2.06778 2.65302 2.06590 2.66941 2.67274 2.06540 2.06523 2.08504 2.08457 2.09054 1.64818 1.66991 1.92795 2.05087 1.81633 2.04486 1.92841 2.18354 2.13373 2.16231 2.06123 2.05964 1.98091 1.79458 1.86075 1.95859 1.95491 1.90478 1.93561 1.91083 1.91446 1.91027 1.92154 1.86994 2.16315 2.00243 2.11741 1.94426 1.92871 1.93954 1.88141 1.88614 1.88144 1.95945 1.90121 1.78593 1.95657 1.94868 1.90389 2.07607 2.10633 2.10066 2.08771 2.07671 2.11874 2.08028 2.07816 2.12475 2.08509 2.11522 2.08286 2.07526 2.12213 2.08579 1.93243 1.94970 1.90654 1.89762 1.88650 1.88950 -2.64006 1.76990 -0.46397 -1.33871 2.82468 0.82182 2.93903 -1.37585 0.75847 0.61033 -1.16427 2.90955 -0.22447 2.93827 1.47274 -0.70492 -2.71885 0.00258 3.14106 -3.14004 -0.00156 -3.10111 1.07236 -0.97487 -1.07584 3.09763 1.05040 1.07378 -1.03593 -3.08317 1.05641 -3.13579 -1.04786 -3.11673 -1.02575 1.06219 -1.06568 1.02530 3.11324 -3.13214 -0.00715 -0.01304 3.11195 3.12905 -0.00600 0.00800 -3.12705 0.92910 -1.18861 3.00464 3.07590 0.95820 -1.13174 -1.06497 3.10051 1.01057 0.00742 -3.14039 -3.11762 0.01775 0.00259 -3.14148 3.13747 -0.00659 3.14147 0.00599 0.00307 -3.13241 3.13663 -0.00255 -0.00815 3.13586 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00006 0.00007 0.00005 -0.00005 -0.00005 0.00001 -0.00001 -0.00002 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00005 0.00017 0.00006 -0.00011 -0.00008 -0.00007 0.00004 -0.00016 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00004 -0.00006 0.00003 -0.00003 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00014 0.00004 0.00003 0.00002 0.00005 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00006 -0.00003 0.00010 -0.00002 0.00000 0.00000 0.00041 0.00041 0.00039 0.00007 0.00003 0.00001 0.00077 0.00087 0.00083 -0.00022 -0.00039 -0.00029 0.00048 0.00039 0.00022 0.00027 0.00023 0.00003 0.00003 -0.00001 -0.00001 -0.00031 -0.00028 -0.00029 -0.00031 -0.00028 -0.00030 -0.00029 -0.00026 -0.00027 0.00028 0.00028 0.00026 0.00023 0.00024 0.00021 0.00024 0.00024 0.00022 -0.00011 -0.00016 -0.00002 -0.00007 0.00010 0.00008 0.00002 0.00000 -0.00021 -0.00012 -0.00017 -0.00025 -0.00017 -0.00022 -0.00019 -0.00011 -0.00016 -0.00001 0.00002 0.00004 0.00007 0.00001 -0.00001 0.00003 0.00001 0.00004 0.00001 0.00003 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00001 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0.00023 0.00021 0.00028 0.00029 0.00027 0.00024 0.00025 0.00024 -0.00011 -0.00016 0.00002 -0.00003 0.00012 0.00010 0.00000 -0.00002 -0.00019 -0.00016 -0.00023 -0.00022 -0.00019 -0.00026 -0.00020 -0.00017 -0.00024 -0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00000 0.00004 -0.00001 0.00005 -0.00001 -0.00020 0.00003 0.00009 0.00004 -0.00003 -0.00005 0.00000 -0.00001 -0.00001 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00016 0.00003 -0.00010 -0.00010 -0.00006 0.00007 -0.00013 -0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00004 -0.00003 0.00005 -0.00003 0.00003 0.00004 -0.00001 -0.00002 0.00000 0.00007 -0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00014 -0.00001 0.00004 0.00005 0.00006 -0.00001 0.00003 0.00001 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00010 0.00000 0.00012 -0.00004 -0.00001 0.00003 0.00053 0.00056 0.00052 -0.00006 -0.00008 -0.00011 0.00079 0.00085 0.00083 -0.00009 -0.00024 -0.00014 0.00105 0.00084 0.00027 0.00030 0.00029 0.00005 0.00006 0.00001 0.00002 -0.00005 -0.00004 -0.00007 -0.00008 -0.00007 -0.00010 -0.00001 0.00000 -0.00003 0.00050 0.00051 0.00048 0.00050 0.00052 0.00049 0.00048 0.00050 0.00046 -0.00022 -0.00032 0.00000 -0.00010 0.00022 0.00018 0.00002 -0.00002 -0.00040 -0.00028 -0.00040 -0.00047 -0.00035 -0.00047 -0.00040 -0.00028 -0.00040 -0.00002 -0.00002 0.00008 0.00009 -0.00003 0.00001 0.00001 0.00005 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 4.29754 3.62364 3.34387 3.26225 2.99916 2.66197 2.82914 2.44313 2.44419 2.79180 2.90063 2.08731 2.08480 2.92201 2.09215 2.09093 2.68059 2.67846 2.08995 2.08715 2.08875 2.89019 2.09322 2.08329 2.65783 2.06778 2.65303 2.06589 2.66940 2.67272 2.06540 2.06523 2.08504 2.08458 2.09052 1.64818 1.67007 1.92799 2.05077 1.81623 2.04480 1.92848 2.18342 2.13368 2.16231 2.06123 2.05965 1.98090 1.79455 1.86074 1.95862 1.95488 1.90483 1.93558 1.91086 1.91450 1.91026 1.92152 1.86993 2.16322 2.00239 2.11738 1.94428 1.92872 1.93953 1.88141 1.88614 1.88141 1.95931 1.90120 1.78598 1.95662 1.94874 1.90389 2.07610 2.10635 2.10061 2.08773 2.07670 2.11874 2.08026 2.07816 2.12476 2.08507 2.11524 2.08286 2.07525 2.12214 2.08580 1.93233 1.94971 1.90666 1.89759 1.88649 1.88952 -2.63954 1.77046 -0.46345 -1.33877 2.82460 0.82170 2.93982 -1.37500 0.75930 0.61024 -1.16450 2.90941 -0.22342 2.93912 1.47301 -0.70462 -2.71856 0.00263 3.14112 -3.14003 -0.00153 -3.10116 1.07232 -0.97494 -1.07592 3.09757 1.05030 1.07377 -1.03593 -3.08320 1.05690 -3.13528 -1.04738 -3.11623 -1.02522 1.06267 -1.06520 1.02580 3.11370 -3.13236 -0.00748 -0.01304 3.11185 3.12927 -0.00581 0.00802 -3.12707 0.92870 -1.18889 3.00424 3.07543 0.95784 -1.13221 -1.06537 3.10023 1.01017 0.00741 -3.14041 -3.11753 0.01783 0.00256 -3.14147 3.13748 -0.00655 3.14149 0.00601 0.00308 -3.13240 3.13663 -0.00258 -0.00814 3.13583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.005648 0.001276 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.655620e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 4 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 19 2 9 3 4 5 11 13 8 8 16 10 20 21 12 22 23 14 15 24 25 26 19 27 28 17 29 18 30 17 18 31 32 33 34 35 2.2743 1.9175 1.7695 1.7263 1.5871 1.4087 1.4971 1.2929 1.2934 1.4773 1.5349 1.1046 1.1032 1.5463 1.1071 1.1065 1.4185 1.4174 1.106 1.1045 1.1053 1.5294 1.1077 1.1024 1.4065 1.0942 1.4039 1.0932 1.4126 1.4144 1.093 1.0929 1.1034 1.1031 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 6 6 7 1 1 1 10 10 20 9 9 9 12 12 22 3 3 14 10 10 10 24 24 25 4 4 4 19 19 27 11 11 17 11 11 18 8 8 17 14 14 16 15 15 16 13 13 13 33 33 34 1 2 2 2 2 2 2 3 4 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 3 4 5 4 5 5 11 13 7 16 16 10 20 21 20 21 21 12 22 23 22 23 23 14 15 15 24 25 26 25 26 26 19 27 28 27 28 28 17 29 29 18 30 30 17 18 18 16 31 31 16 32 32 33 34 35 34 35 35 94.4339 95.6789 110.4637 117.5063 104.0682 117.162 110.4898 125.1077 122.2538 123.8912 118.1 118.0088 113.4977 102.8221 106.613 112.2187 112.0081 109.1361 110.9023 109.4826 109.6907 109.4503 110.0961 107.1396 123.9392 114.7306 121.3189 111.398 110.5071 111.1272 107.7968 108.0676 107.7984 112.2682 108.9311 102.3265 112.103 111.651 109.085 118.9501 120.684 120.359 119.6172 118.987 121.3947 119.191 119.0698 121.7389 119.4668 121.1934 119.3388 118.9036 121.5893 119.507 110.7202 111.7099 109.2365 108.7257 108.0885 108.2601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 2 2 2 1 4 5 1 3 5 2 2 2 2 2 6 6 7 7 1 1 1 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 3 3 15 15 3 3 14 14 4 4 4 27 27 27 28 28 28 11 11 29 29 11 11 30 30 8 8 18 18 8 8 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 2 2 9 9 9 3 3 3 4 4 4 11 11 13 13 13 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 3 4 5 10 20 21 11 11 11 13 13 13 14 15 19 27 28 17 18 17 18 12 22 23 12 22 23 12 22 23 24 25 26 24 25 26 24 25 26 17 29 17 29 18 30 18 30 33 34 35 33 34 35 33 34 35 16 31 16 31 16 32 16 32 14 31 14 31 15 32 15 -151.2645 101.4078 -26.5835 -76.7026 161.8422 47.0866 168.3939 -78.8306 43.457 34.9694 -66.7077 166.7048 -12.8614 168.3506 84.3818 -40.3888 -155.7786 0.1478 179.9697 -179.9111 -0.0893 -177.6806 61.4418 -55.8562 -61.6411 177.4813 60.1833 61.523 -59.3546 -176.6526 60.5278 -179.6676 -60.0377 -178.5755 -58.7709 60.859 -61.0591 58.7455 178.3754 -179.4585 -0.4099 -0.7471 178.3015 179.2812 -0.3435 0.4582 -179.1666 53.2334 -68.1024 172.1533 176.2363 54.9006 -64.8438 -61.0183 177.646 57.9016 0.4254 -179.9313 -178.6264 1.0169 0.1481 -179.9933 179.7636 -0.3778 179.993 0.343 0.176 -179.4739 179.7157 -0.1459 -0.4672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.16016099999985 AuxInfo=1/0/N:12,19,10,13,17,18,14,15,9,16,11,8,6,7,5,4,3,2,1/E:(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1,18.4/rA:35SP4OOO1O1O1NCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s1;s9;s3;s10;s4;s11;s11;s8;s14s16;s15s16;s13;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.065908 0.000000 2.763870 1.688326 0.000000 3.000323 1.627692 2.619017 0.000000 3.054641 1.471208 2.682154 2.591257 0.000000 8.959674 7.231630 6.284911 7.523625 7.041211 0.000000 8.986049 7.550416 6.232367 7.818396 7.749186 2.162345 0.000000 8.338985 6.752427 5.596028 7.056279 6.790024 1.221293 1.222016 0.000000 1.850665 3.032990 3.761067 4.374122 3.213739 9.417306 9.648285 8.917991 0.000000 2.694765 4.316878 5.123673 5.409459 4.554693 10.934519 11.111218 10.413878 1.521625 0.000000 4.110118 2.683421 1.367906 3.346896 3.214325 4.923844 4.923082 4.234515 4.909388 6.350575 0.000000 4.105869 5.478971 6.245112 6.705027 5.397267 11.640430 11.930480 11.198481 2.505617 1.528173 7.348377 0.000000 3.284664 2.695723 3.187997 1.455879 3.941457 8.270017 8.236351 7.650193 5.005645 5.821280 4.007881 7.262174 0.000000 4.914753 3.126194 2.461758 3.731878 3.033737 4.127318 4.727396 3.762056 5.436983 6.936094 1.405123 7.785956 4.722683 0.000000 4.981257 3.902817 2.317767 4.380348 4.605652 4.721088 4.116579 3.754130 5.889638 7.258628 1.413302 8.279211 4.668590 2.464014 0.000000 6.871293 5.312368 4.128030 5.688952 5.443910 2.306940 2.306180 1.468695 7.498528 8.985677 2.765831 9.825873 6.305613 2.422407 2.415523 0.000000 6.274106 4.507445 3.693932 4.953316 4.348128 2.737385 3.574476 2.485729 6.759975 8.271178 2.404122 9.056140 5.845248 1.390930 2.818038 1.406928 0.000000 6.323837 5.073788 3.600150 5.456977 5.554089 3.575289 2.731832 2.485036 7.124131 8.538471 2.411857 9.477374 5.802773 2.827901 1.385975 1.409858 2.451853 0.000000 3.887575 3.296053 2.954349 2.467990 4.638129 7.623400 7.246064 6.841348 5.631299 6.561787 3.521123 7.993077 1.513318 4.496916 3.732509 5.552600 5.424129 4.814610 0.000000 2.438273 3.433975 3.688558 4.933445 3.598671 9.062052 9.190264 8.520505 1.107052 2.192630 4.706192 2.785175 5.554928 5.289267 5.543491 7.142482 6.516897 6.720347 5.921342 0.000000 2.485558 2.950996 3.958444 4.306460 2.623264 9.145801 9.624945 8.783448 1.110305 2.187684 4.943054 2.778247 5.211727 5.181420 6.099036 7.401957 6.489111 7.236474 5.975470 1.787925 0.000000 2.872973 4.412431 5.491788 5.233167 4.648728 11.369246 11.625450 10.885915 2.177046 1.111039 6.752339 2.167909 5.599660 7.281001 7.738670 9.441576 8.654302 9.037503 6.550195 3.112902 2.546983 0.000000 2.840134 4.756728 5.314199 5.765338 5.266345 11.316460 11.285142 10.690562 2.180917 1.110442 6.595189 2.166962 5.926109 7.370397 7.325447 9.254915 8.688345 8.646624 6.510929 2.560619 3.113147 1.772499 0.000000 4.459952 5.783548 6.283931 7.153758 5.703173 11.444574 11.655270 10.975703 2.783433 2.188843 7.300895 1.096464 7.720393 7.769079 8.125147 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AuxInfo=1/0/N:12,19,10,13,17,18,14,15,9,16,11,8,6,7,5,4,3,2,1/E:(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1,18.4/rA:35SP4OOO1O1O1NCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s1;s9;s3;s10;s4;s11;s11;s8;s14s16;s15s16;s13;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274264 0.000000 3.016562 1.769451 0.000000 3.301143 1.726290 2.756089 0.000000 3.320428 1.587105 2.865988 2.723428 0.000000 9.330733 7.417040 6.402203 7.685279 7.257751 0.000000 9.350170 7.780194 6.360242 8.086281 8.033410 2.282390 0.000000 8.662888 6.915545 5.670335 7.230279 7.002626 1.292853 1.293420 0.000000 1.917534 3.086015 4.405237 4.080546 3.283342 10.251911 10.613979 9.774750 0.000000 2.894836 3.601882 5.200043 3.978823 3.735399 10.866285 11.373605 10.472252 1.534948 0.000000 4.407387 2.825311 1.408678 3.518488 3.446275 5.005449 5.005225 4.265335 5.656016 6.408240 0.000000 4.287700 4.883768 6.529029 5.300323 4.602542 11.851037 12.542262 11.570299 2.537828 1.546266 7.653941 0.000000 3.570235 2.824877 3.400674 1.497115 4.119266 8.516002 8.603819 7.916107 4.674902 4.473042 4.255031 5.912911 0.000000 5.225017 3.242855 2.495550 3.810557 3.243576 4.182868 4.811123 3.781789 6.102449 6.718234 1.418500 7.790968 4.861684 0.000000 5.268004 4.064364 2.379897 4.622761 4.837290 4.804132 4.176806 3.775163 6.745382 7.577748 1.417375 8.890799 5.025602 2.472097 0.000000 7.187480 5.468982 4.193407 5.861213 5.661143 2.377648 2.376993 1.477330 8.331296 9.043947 2.788010 10.182303 6.567413 2.434793 2.427110 0.000000 6.599641 4.645139 3.752963 5.058766 4.551785 2.776782 3.651642 2.492696 7.492226 8.105263 2.433459 9.136890 6.018770 1.406469 2.836166 1.412589 0.000000 6.633752 5.252860 3.680004 5.698555 5.796111 3.652484 2.773532 2.492659 8.023318 8.830054 2.438597 10.089578 6.155768 2.848565 1.403920 1.414356 2.469373 0.000000 4.388653 3.566184 3.355706 2.513126 4.951260 7.875517 7.652466 7.137000 5.836691 5.873793 3.893260 7.352417 1.529415 4.686687 4.264861 5.868929 5.625329 5.284933 0.000000 2.416000 4.051017 5.157462 5.095345 4.283941 11.097006 11.351019 10.569240 1.104555 2.204164 6.441205 2.828515 5.537982 6.986482 7.421848 9.124724 8.360697 8.726046 6.634650 0.000000 2.470566 2.965945 4.274192 4.216535 2.670197 9.670088 10.185983 9.282636 1.103227 2.200531 5.359187 2.823833 5.108557 5.613257 6.533119 7.883214 6.956924 7.716515 6.203758 1.798911 0.000000 3.090162 3.070317 4.790243 3.145619 3.140290 10.141232 10.756663 9.809220 2.171482 1.107121 5.880637 2.180997 3.806261 6.056302 7.117325 8.412027 7.412376 8.301711 5.257688 3.107814 2.533493 0.000000 3.043429 4.114005 5.581171 4.232203 4.578130 11.494563 11.852192 11.020203 2.173673 1.106471 6.868337 2.188820 4.347269 7.332543 7.929408 9.571278 8.728360 9.235167 5.743327 2.545432 3.105941 1.781014 0.000000 4.601420 5.598767 7.129417 6.157237 5.400321 12.649354 13.245713 12.316517 2.810797 2.204981 8.320667 1.105963 6.662110 8.559776 9.492117 10.909392 9.920644 10.733531 8.058184 2.651474 3.198402 3.110393 2.556010 0.000000 5.084701 5.512360 7.221806 5.615942 5.246480 12.398344 13.162646 12.164528 3.499643 2.192573 8.314050 1.104475 6.137184 8.389489 9.571854 10.796067 9.713084 10.749687 7.640593 3.840342 3.832856 2.517670 2.527079 1.785975 0.000000 4.621715 4.868359 6.513380 5.452567 4.235582 11.416986 12.258222 11.229180 2.802499 2.201079 7.509829 1.105322 6.308475 7.479142 8.808790 9.891216 8.768637 9.925133 7.704665 3.193483 2.637964 2.540876 3.112796 1.789734 1.785476 0.000000 2.899391 2.935118 3.596386 2.131752 4.325987 9.303723 9.282530 8.638693 4.073268 3.919506 4.709490 5.422931 1.107691 5.478098 5.439947 7.235860 6.722943 6.694817 2.200225 4.798793 4.702546 3.497299 3.610210 6.036367 5.707297 5.957097 0.000000 4.420962 3.633376 4.409439 2.039945 4.691410 9.067629 9.293311 8.565478 5.232046 4.710284 5.154037 6.022692 1.102422 5.571773 5.959419 7.284422 6.661502 6.992828 2.190569 6.119580 5.691193 3.937113 4.513887 6.839429 6.047155 6.460257 1.800242 0.000000 5.009152 2.869847 2.772739 3.462319 2.433264 4.844521 5.782629 4.665385 5.567598 6.062775 2.189428 7.008629 4.748542 1.094220 3.463144 3.430965 2.175116 3.942568 4.907452 6.514988 4.990771 5.345795 6.775432 7.830881 7.568396 6.616819 5.354475 5.349787 0.000000 5.057448 4.309542 2.557005 4.874871 5.328494 5.785814 4.856728 4.671855 6.722515 7.614013 2.169312 8.998471 5.006867 3.450637 1.093225 3.431403 3.928924 2.182930 4.141677 7.288255 6.654549 7.265843 7.840689 9.512020 9.704166 9.028334 5.250549 6.009521 4.350220 0.000000 7.367985 5.301264 4.667750 5.640705 4.928131 2.431270 3.973916 2.689834 8.061024 8.585353 3.436130 9.492277 6.712401 2.182902 3.928715 2.168623 1.092964 3.448796 6.429232 8.965869 7.437942 7.835143 9.282289 10.323253 10.017915 9.028100 7.473431 7.241484 2.525654 5.021650 0.000000 7.420061 6.216288 4.563330 6.623227 6.846405 3.975849 2.429801 2.691997 8.911820 9.758054 3.441618 11.055311 6.924256 3.941044 2.184670 2.171954 3.449633 1.092872 5.897510 9.556270 8.652760 9.267394 10.104484 11.662166 11.728129 10.928227 7.426327 7.767499 5.035038 2.545899 4.334142 0.000000 5.181084 3.913033 3.624009 2.731044 5.081265 7.142947 7.041774 6.487521 6.513638 6.508692 3.780205 7.918657 2.179582 4.325549 4.136967 5.325680 5.075525 4.922842 1.103354 7.396555 6.740844 5.758969 6.496050 8.713424 8.163898 8.162983 3.113122 2.550082 4.586337 4.240397 5.793215 5.554042 0.000000 4.013837 3.362616 2.682036 2.860887 4.836758 7.522285 7.096044 6.662914 5.677877 6.000177 3.255911 7.513819 2.191825 4.309250 3.436117 5.346347 5.252835 4.570012 1.103106 6.393114 5.997691 5.510519 5.924659 8.135953 7.948415 7.824399 2.537037 3.113516 4.695183 3.146007 6.175496 5.131783 1.793241 0.000000 5.039444 4.559154 4.349253 3.454734 5.983091 8.741291 8.359302 7.956236 6.516606 6.458711 4.907297 7.944335 2.162825 5.755681 5.101095 6.754358 6.627874 6.074174 1.106265 7.230740 7.013460 5.911389 6.152232 8.596737 8.159421 8.411936 2.563624 2.509262 6.009609 4.825015 7.439283 6.554066 1.788623 1.790363 0.000000 0.7046260 0.1231796 0.1173837 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59098 LenC2= 9825 LenP2D= 29708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.58D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1596.89775622919 -1596.56145676780 0.336299461387 -1597.26021934122 -0.698762573425 -1597.45679937776 -0.196580036539 -1597.56161281004 -0.104813432279 -1597.56462479858 -0.003011988543 -1597.58214042403 -0.017515625450 -1597.58718053460 -0.005040110571 -1597.58750526608 -0.000324731475 -1597.58753389187 -0.000028625792 -1597.58753629430 -0.000002402428 -1597.58763205439 -0.000095760091 -1597.58763189888 0.000000155513 -1597.58763237033 -0.000000471455 -1597.58763253000 -0.000000159669 -1597.58763256350 -0.000000033494 -1597.58763256471 -0.000000001216 -1597.58763256521 -0.000000000497 -1597.58763256540 -0.000000000196 -1597.58763256535 0.000000000059 -1597.58763257 20 1.593340665893e+03 -7.297722489548e+03 2.339813876426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.63676481e+00 -4.36662548e-01 1.41730456e+00 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 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040239879 -0.005141518 0.040580556 0.001939862 -0.011787073 0.065988041 -0.005293374 0.010527864 0.011767910 -0.008182798 -0.030445845 -0.008950647 0.002120898 0.037073385 -0.124805052 -0.027215571 -0.002249434 -0.092932247 -0.055634681 0.017728937 0.076873176 0.065408780 -0.012070185 0.012741416 0.001153227 0.014227474 -0.011453100 0.011129608 -0.002314492 0.003211320 -0.019538939 0.006559519 0.011395857 0.005129870 0.003829421 -0.001407374 -0.001444346 -0.027634532 0.001089934 0.008508422 -0.001932137 -0.010047456 0.002847487 -0.000174316 -0.002519799 0.013610086 -0.002439543 0.002119244 -0.014155319 0.001516996 -0.008591143 -0.016743752 0.003929728 0.005988535 -0.007591617 0.003620371 0.010931792 0.001765197 -0.002371093 0.000829171 -0.001184846 -0.004283724 0.004737652 -0.003428131 0.001850613 -0.000163641 -0.001964454 0.000342748 -0.001541399 -0.002783613 0.005254354 0.002076419 0.004905719 -0.000340183 0.001501801 -0.001128743 -0.001201782 -0.005659110 0.000443397 0.000492027 0.000917705 0.002219790 0.003580420 0.009440343 -0.000414367 0.000260413 0.004144941 0.001570621 -0.000190978 0.001789086 0.000062486 0.000261156 0.002957814 0.000496025 -0.000400209 -0.002294755 -0.001566434 -0.002079748 -0.002871251 0.002890862 0.000972793 -0.000411408 0.001828772 -0.004971431 0.002565668 0.124805052 0.022421775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1597.64497298561 -1597.64500855115 -0.000035565540 -1597.64500841198 0.000000139170 -1597.64500870817 -0.000000296181 -1597.64500878088 -0.000000072710 -1597.64500885190 -0.000000071024 -1597.64500885665 -0.000000004748 -1597.64500885708 -0.000000000427 -1597.64500885709 -0.000000000012 -1597.64500885712 -0.000000000029 -1597.64500886 10 1.591460054878e+03 -7.191501602168e+03 2.288110815026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.125446 -76.528018 -18.834076 -18.819897 -18.795876 -18.795826 -18.779934 -14.207488 -10.008478 -9.979933 -9.975467 -9.953996 -9.944679 -9.943931 -9.939858 -9.937574 -9.918629 -9.909580 -9.900771 -7.725534 -6.497870 -5.749169 -5.744394 -5.734429 -4.714836 -4.713832 -4.713233 -1.104743 -1.003809 -0.964430 -0.949171 -0.912688 -0.820279 -0.759163 -0.743184 -0.715771 -0.712501 -0.696436 -0.655184 -0.618184 -0.600786 -0.592677 -0.566655 -0.548074 -0.534239 -0.503075 -0.487975 -0.466142 -0.465010 -0.455516 -0.446283 -0.430292 -0.428434 -0.422446 -0.413973 -0.409920 -0.401360 -0.392373 -0.391292 -0.384636 -0.376527 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1.614609 1.793953 2.011559 1.918627 1.716399 1.525209 1.938826 1.450498 1.541544 1.863563 2.269243 1.645841 1.696587 1.331985 1.291373 1.942297 1.742390 1.566367 1.486021 1.266533 1.365933 1.501054 1.521825 1.509762 1.449738 1.283914 1.467513 1.468443 1.451879 1.491247 1.497140 1.582248 1.623734 1.217237 1.849875 2.162374 2.134131 2.212234 2.018518 1.711464 2.384376 1.830559 1.862583 2.583686 2.492794 3.170037 1.440111 2.189005 2.200377 2.515923 2.550680 2.229086 2.332655 1.515266 1.857578 1.575580 1.465649 1.718396 1.804749 1.280239 1.223735 1.777463 1.302389 1.223111 1.281891 1.348385 1.164479 1.311986 1.686126 2.275098 1.123678 1.292671 1.420363 1.389528 1.505451 1.067311 1.465805 1.451702 2.188713 1.560727 1.315757 1.874534 1.766196 1.261505 1.344333 1.418057 1.485234 1.513803 1.550739 1.554584 1.822183 1.453486 1.667299 1.601072 1.424076 1.631964 1.902808 1.703031 1.676493 1.770975 1.798232 2.593536 1.773753 2.080522 2.368736 2.549067 2.361603 2.054048 2.142564 2.101975 1.953688 2.244728 2.094582 2.472147 2.422148 2.473494 2.191485 2.526533 2.352703 2.402896 3.396167 2.626764 2.506010 2.519209 2.285591 2.181432 2.582581 2.635723 2.559267 2.364817 2.607209 2.547068 2.434246 2.700442 2.684292 2.772270 2.757244 2.252043 2.652406 2.717845 2.769074 2.769825 2.835722 2.870563 2.829889 2.898732 2.846786 3.019121 3.107090 2.992624 3.008732 3.054519 2.593605 2.848691 2.798414 2.645827 2.647039 2.715442 2.701407 3.043936 2.809285 2.779094 2.705959 2.607650 2.745206 2.792596 2.670932 2.784106 4.065229 3.040126 4.807198 4.778740 5.033521 5.420822 5.362526 11.479219 11.534969 11.453848 13.849384 13.846033 13.844759 25.448325 29.698764 57.409219 57.405934 57.411543 57.408759 57.406888 57.396396 57.393526 57.381117 57.375217 57.397975 57.383152 80.066734 105.851812 105.851461 105.848825 105.841152 105.838668 431.449285 495.167559 1.591460054878D+03 PT8281.400S Wed Dec 6 18:50:16 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.050499 0.968007 -0.480749 -0.452951 -0.586400 -0.190305 -0.193886 0.035416 -0.624996 -0.319676 0.364520 -0.682802 -0.267929 -0.285429 -0.345991 0.343034 -0.348428 -0.346737 -0.656973 0.278713 0.299928 0.227910 0.218740 0.216457 0.230576 0.220011 0.231370 0.236762 0.307742 0.265052 0.285316 0.285285 0.238861 0.251086 0.227967 0.00000 -18.79583 -18.77993 -14.20749 -10.00848 -9.97993 -9.97547 -9.95400 -9.94468 -9.94393 -9.93986 -9.93757 -9.91863 -9.90958 -9.90077 -7.72553 -6.49787 -5.74917 -5.74439 -5.73443 -4.71484 -4.71383 -4.71323 -1.10474 -1.00381 -0.96443 -0.94917 -0.91269 -0.82028 -0.75916 -0.74318 -0.71577 -0.71250 -0.69644 -0.65518 -0.61818 -0.60079 -0.59268 -0.56666 -0.54807 -0.53424 -0.50308 -0.48797 -0.46614 -0.46501 -0.45552 -0.44628 -0.43029 -0.42843 -0.42245 -0.41397 -0.40992 -0.40136 -0.39237 -0.39129 -0.38464 -0.37653 -0.36964 -0.35694 -0.35672 -0.34261 -0.33506 -0.32686 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1.04899 1.06862 1.07235 1.07696 1.08060 1.10244 1.10515 1.14221 1.15540 1.18272 1.18658 1.26199 1.28400 1.30791 1.34169 1.36427 1.44310 1.48174 1.53909 1.55217 1.73491 1.74561 4.61510 4.71668 4.77404 5.11000 5.12444 5.18351 6.22443 7.35657 22.22726 22.45678 22.47052 22.49860 22.54291 22.58001 22.58816 22.60360 22.63315 22.67841 22.73901 31.34709 41.41776 41.44644 41.46126 41.53121 41.55820 166.58420 191.58925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.12545 -76.52802 -18.83408 -18.81990 -18.79588 -18.79583 -18.77993 -14.20749 -10.00848 -9.97993 -9.97547 -9.95400 -9.94468 -9.94393 -9.93986 -9.93757 -9.91863 -9.90958 -9.90077 -7.72553 -6.49787 -5.74917 -5.74439 -5.73443 -4.71484 -4.71383 -4.71323 -1.10474 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|35 H 1S|2S 0.74114 1.22720 0.97951 1.00707 1.09002 0.88450 1.79353 1.80626 1.79283 0.21176 0.21004 0.21257 0.63273 0.79388 0.61251 0.50953 0.85529 0.60408 0.74236 1.22714 0.95624 1.02500 1.03200 0.46286 1.82745 1.82829 1.83064 0.16614 0.16580 0.16454 0.52507 0.53696 0.56984 0.40182 0.28656 0.24800 1.13240 0.85932 0.93855 0.95120 0.96652 1.26868 1.17585 0.25540 0.50668 0.46015 1.13249 0.85932 0.94451 0.94729 1.29401 0.97139 1.11702 0.51185 0.28784 0.39440 1.13275 0.85901 0.96889 1.02074 1.17360 1.15349 0.97459 0.48597 0.46367 0.35021 1.13276 0.85883 0.99095 0.93034 1.36194 1.04274 0.88134 0.44925 0.37367 0.19034 1.13276 0.85883 0.99065 0.93054 1.11384 1.04334 1.12904 0.31603 0.37472 0.32553 1.15966 0.83047 0.89467 0.64627 0.99887 0.96162 0.94793 0.16400 0.31433 0.05985 1.17442 0.81417 0.72358 0.78985 0.83001 0.90306 0.87876 0.17912 0.17193 0.20779 1.17431 0.81431 0.72739 0.59219 0.87696 0.87527 0.90256 0.08383 0.13095 0.12311 1.17452 0.81401 0.78156 0.30997 0.76572 0.79882 0.94434 -0.08022 0.19110 -0.08863 1.17425 0.81439 0.72504 0.68716 0.88729 0.91553 0.90082 0.16766 0.21171 0.18188 1.17447 0.81420 0.75248 0.60413 0.93072 0.84146 0.79032 0.10920 0.12721 0.10422 1.17433 0.81410 0.74999 0.55443 0.94630 0.78059 0.90802 0.07533 0.24331 0.04741 1.17435 0.81410 0.75138 0.55399 0.90264 0.78074 0.94318 0.02666 0.24228 0.15537 1.17437 0.81404 0.76666 0.35904 0.79061 0.85644 0.93446 -0.08492 0.22843 -0.22064 1.17439 0.81403 0.75620 0.56858 0.91047 0.73447 0.96470 0.06562 0.21186 0.13960 1.17439 0.81407 0.75714 0.55325 0.95044 0.73841 0.92248 0.12788 0.21424 0.08271 1.17422 0.81441 0.72775 0.67692 0.87631 0.92903 0.91632 0.12610 0.20991 0.19177 0.50769 0.21889 0.50427 0.19060 0.51207 0.24745 0.51183 0.27495 0.50995 0.28074 0.50956 0.26387 0.50916 0.26661 0.51034 0.26371 0.51323 0.24739 0.50532 0.19861 0.50958 0.22435 0.50568 0.20533 0.50615 0.20377 0.50723 0.25496 0.50884 0.24981 0.50580 0.27473 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.035573 1.003308 -0.514738 -0.460123 -0.582918 -0.212154 -0.215293 0.022332 -0.672684 -0.300869 0.388813 -0.665732 -0.248405 -0.293801 -0.344695 0.381504 -0.339926 -0.335006 -0.642731 0.273422 0.305122 0.240481 0.213224 0.209315 0.226570 0.224230 0.225950 0.239381 0.296068 0.266071 0.288989 0.290082 0.237814 0.241349 0.219476 0.00000 3.01789122e+00 -7.43320554e-01 1.51383289e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6707 -1.8893 3.8478 8.7872 -141.7827 -121.2443 -130.9000 -0.9043 -5.5255 -4.0149 -10.4737 10.0647 0.4090 -0.9043 -5.5255 -4.0149 164.9642 11.0484 3.8419 -52.3720 28.2068 66.7353 -70.1035 4.0675 9.2222 -5.0984 -10653.4692 -991.7144 -1168.8393 26.0929 -728.9950 -133.0636 98.6218 -496.8640 128.2521 -1717.8367 -1970.2093 -364.0902 59.4608 -99.4471 -46.2564 0 -1597.6450089 4.728E-9 5.523E-6 -7.7869395,7.4828364,0.3041031,-0.6723591,-4.1080635,-2.9850092 C01 [X(C11H16N1O5P1S1)] 3.0178912 -0.7433206 1.5138329 @ 0.000003535 -0.000002573 -0.000013879 0.000011372 0.000001441 -0.000005369 -0.000021917 -0.000007196 0.000012458 -0.000006867 -0.000005788 0.000002267 -0.000001635 0.000004284 0.000005490 -0.000001663 -0.000004297 0.000009326 0.000004406 -0.000002871 -0.000000519 -0.000010740 0.000002867 0.000004053 -0.000002377 0.000007212 -0.000000849 -0.000007381 -0.000000057 -0.000005013 0.000019230 0.000009325 -0.000003057 0.000000781 0.000001982 0.000001399 0.000004010 0.000003182 0.000001248 -0.000009934 -0.000011118 0.000002786 0.000000434 0.000004054 0.000002667 0.000007423 -0.000001133 0.000008822 0.000001430 -0.000002399 0.000000624 -0.000001757 -0.000003716 -0.000000185 0.000005185 0.000002180 0.000012536 0.000001834 0.000001774 -0.000003082 -0.000001449 -0.000000612 -0.000005243 0.000004273 -0.000002678 -0.000002877 0.000002043 0.000001192 -0.000003312 -0.000001252 -0.000002553 -0.000006720 -0.000003191 0.000001220 -0.000008916 -0.000000200 -0.000000362 -0.000004280 0.000000153 0.000003181 -0.000005958 0.000007373 -0.000003814 0.000001907 -0.000002860 0.000001825 -0.000000327 0.000002086 0.000001158 0.000001248 -0.000002756 -0.000002270 0.000003252 0.000001582 0.000000766 0.000003884 0.000002516 0.000003380 -0.000001815 -0.000000174 0.000001661 0.000001233 -0.000003510 0.000000754 -0.000003799 289.16016099999985 AuxInfo=1/0/N:12,19,10,13,17,18,14,15,9,16,11,8,6,7,5,4,3,2,1/E:(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1,18.4/rA:35SP4OOO1O1O1NCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s1;s9;s3;s10;s4;s11;s11;s8;s14s16;s15s16;s13;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000217312 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H16NO5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.16016099999985 0 1 AuxInfo=1/0/N:12,19,10,13,17,18,14,15,9,16,11,8,6,7,5,4,3,2,1/E:(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1,18.4/rA:35SP4OOO1O1O1NCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s1;s9;s3;s10;s4;s11;s11;s8;s14s16;s15s16;s13;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27752.inp" -scrdir="/scratch/" chk=000217312-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 000217312 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 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000069 0.081481 0.029153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.777882e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1714.2857302921 238 544 238 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.16016099999985 AuxInfo=1/0/N:12,19,10,13,17,18,14,15,9,16,11,8,6,7,5,4,3,2,1/E:(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1,18.4/rA:35SP4OOO1O1O1NCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s1;s9;s3;s10;s4;s11;s11;s8;s14s16;s15s16;s13;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274264 0.000000 3.016562 1.769452 0.000000 3.301143 1.726290 2.756090 0.000000 3.320427 1.587104 2.865988 2.723429 0.000000 9.330732 7.417040 6.402203 7.685278 7.257750 0.000000 9.350170 7.780195 6.360242 8.086281 8.033409 2.282389 0.000000 8.662887 6.915544 5.670334 7.230279 7.002625 1.292853 1.293419 0.000000 1.917534 3.086015 4.405237 4.080546 3.283342 10.251910 10.613979 9.774750 0.000000 2.894836 3.601882 5.200043 3.978823 3.735400 10.866285 11.373605 10.472252 1.534948 0.000000 4.407387 2.825311 1.408678 3.518488 3.446275 5.005448 5.005224 4.265334 5.656017 6.408241 0.000000 4.287699 4.883767 6.529028 5.300322 4.602542 11.851036 12.542261 11.570298 2.537828 1.546265 7.653941 0.000000 3.570235 2.824877 3.400674 1.497115 4.119267 8.516001 8.603819 7.916106 4.674902 4.473043 4.255031 5.912911 0.000000 5.225017 3.242856 2.495551 3.810558 3.243576 4.182867 4.811122 3.781789 6.102450 6.718235 1.418500 7.790968 4.861685 0.000000 5.268004 4.064365 2.379897 4.622762 4.837290 4.804132 4.176806 3.775163 6.745382 7.577749 1.417375 8.890798 5.025602 2.472098 0.000000 7.187479 5.468982 4.193407 5.861213 5.661142 2.377648 2.376994 1.477330 8.331296 9.043947 2.788009 10.182303 6.567412 2.434792 2.427110 0.000000 6.599641 4.645140 3.752963 5.058767 4.551785 2.776781 3.651641 2.492696 7.492226 8.105263 2.433459 9.136890 6.018770 1.406468 2.836167 1.412589 0.000000 6.633752 5.252861 3.680005 5.698555 5.796111 3.652483 2.773532 2.492658 8.023318 8.830055 2.438597 10.089578 6.155768 2.848565 1.403921 1.414356 2.469373 0.000000 4.388653 3.566184 3.355706 2.513126 4.951259 7.875516 7.652465 7.136999 5.836692 5.873794 3.893259 7.352417 1.529414 4.686687 4.264861 5.868929 5.625329 5.284933 0.000000 2.416000 4.051017 5.157462 5.095346 4.283941 11.097006 11.351019 10.569239 1.104555 2.204165 6.441205 2.828516 5.537983 6.986483 7.421848 9.124724 8.360697 8.726047 6.634651 0.000000 2.470567 2.965945 4.274192 4.216536 2.670197 9.670088 10.185983 9.282636 1.103227 2.200531 5.359187 2.823833 5.108558 5.613258 6.533119 7.883214 6.956924 7.716516 6.203758 1.798912 0.000000 3.090162 3.070317 4.790244 3.145619 3.140290 10.141232 10.756663 9.809220 2.171482 1.107121 5.880638 2.180996 3.806261 6.056303 7.117326 8.412027 7.412377 8.301712 5.257688 3.107815 2.533493 0.000000 3.043429 4.114005 5.581172 4.232204 4.578131 11.494563 11.852192 11.020203 2.173674 1.106471 6.868338 2.188820 4.347270 7.332544 7.929408 9.571278 8.728361 9.235167 5.743328 2.545433 3.105942 1.781014 0.000000 4.601420 5.598767 7.129417 6.157237 5.400321 12.649354 13.245713 12.316517 2.810797 2.204981 8.320668 1.105963 6.662110 8.559777 9.492117 10.909392 9.920644 10.733531 8.058185 2.651474 3.198402 3.110393 2.556010 0.000000 5.084701 5.512360 7.221807 5.615942 5.246481 12.398344 13.162646 12.164528 3.499643 2.192573 8.314051 1.104475 6.137184 8.389490 9.571854 10.796067 9.713085 10.749688 7.640593 3.840342 3.832856 2.517670 2.527079 1.785975 0.000000 4.621714 4.868358 6.513380 5.452567 4.235582 11.416986 12.258222 11.229179 2.802499 2.201078 7.509829 1.105322 6.308475 7.479142 8.808790 9.891215 8.768637 9.925134 7.704665 3.193483 2.637964 2.540875 3.112796 1.789734 1.785475 0.000000 2.899391 2.935119 3.596387 2.131752 4.325988 9.303723 9.282530 8.638693 4.073269 3.919506 4.709491 5.422931 1.107692 5.478099 5.439947 7.235861 6.722944 6.694817 2.200225 4.798794 4.702547 3.497300 3.610210 6.036368 5.707297 5.957097 0.000000 4.420962 3.633375 4.409439 2.039944 4.691411 9.067628 9.293311 8.565478 5.232047 4.710284 5.154037 6.022691 1.102421 5.571773 5.959419 7.284421 6.661502 6.992828 2.190569 6.119581 5.691194 3.937114 4.513887 6.839429 6.047155 6.460257 1.800241 0.000000 5.009152 2.869847 2.772740 3.462319 2.433264 4.844521 5.782629 4.665385 5.567598 6.062775 2.189428 7.008628 4.748542 1.094221 3.463145 3.430964 2.175116 3.942569 4.907452 6.514988 4.990771 5.345795 6.775432 7.830881 7.568396 6.616819 5.354475 5.349787 0.000000 5.057448 4.309542 2.557004 4.874872 5.328493 5.785813 4.856728 4.671854 6.722515 7.614014 2.169312 8.998471 5.006867 3.450637 1.093225 3.431403 3.928924 2.182930 4.141677 7.288255 6.654549 7.265844 7.840690 9.512020 9.704166 9.028333 5.250549 6.009521 4.350220 0.000000 7.367985 5.301265 4.667751 5.640705 4.928131 2.431269 3.973915 2.689834 8.061024 8.585354 3.436130 9.492277 6.712401 2.182902 3.928716 2.168623 1.092964 3.448796 6.429232 8.965870 7.437943 7.835144 9.282290 10.323253 10.017915 9.028100 7.473431 7.241484 2.525654 5.021650 0.000000 7.420061 6.216288 4.563330 6.623227 6.846405 3.975848 2.429801 2.691996 8.911820 9.758054 3.441617 11.055311 6.924256 3.941043 2.184670 2.171954 3.449632 1.092871 5.897510 9.556270 8.652760 9.267395 10.104484 11.662166 11.728129 10.928226 7.426328 7.767499 5.035038 2.545899 4.334142 0.000000 5.181084 3.913033 3.624009 2.731043 5.081265 7.142946 7.041773 6.487521 6.513638 6.508692 3.780205 7.918656 2.179582 4.325549 4.136967 5.325680 5.075524 4.922842 1.103354 7.396555 6.740844 5.758969 6.496050 8.713425 8.163898 8.162982 3.113123 2.550082 4.586337 4.240397 5.793215 5.554041 0.000000 4.013837 3.362616 2.682036 2.860886 4.836758 7.522284 7.096044 6.662914 5.677877 6.000177 3.255911 7.513818 2.191825 4.309250 3.436117 5.346346 5.252835 4.570012 1.103106 6.393114 5.997691 5.510519 5.924659 8.135953 7.948415 7.824398 2.537037 3.113516 4.695183 3.146007 6.175496 5.131784 1.793241 0.000000 5.039443 4.559154 4.349253 3.454733 5.983091 8.741290 8.359301 7.956235 6.516606 6.458712 4.907297 7.944335 2.162825 5.755681 5.101095 6.754358 6.627873 6.074173 1.106265 7.230740 7.013460 5.911389 6.152232 8.596737 8.159421 8.411935 2.563624 2.509262 6.009608 4.825014 7.439283 6.554066 1.788623 1.790363 0.000000 C11H16NO5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.16016099999985 AuxInfo=1/0/N:12,19,10,13,17,18,14,15,9,16,11,8,6,7,5,4,3,2,1/E:(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1,15.1,18.4/rA:35SP4OOO1O1O1NCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s1;s9;s3;s10;s4;s11;s11;s8;s14s16;s15s16;s13;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7046260 0.1231796 0.1173837 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= 11935 NPrTT= 59098 LenC2= 9825 LenP2D= 29708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.58D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1596.91310871390 -1596.12476717832 0.788341535580 -1597.02664792759 -0.901880749267 -1597.43336545365 -0.406717526060 -1597.57745650626 -0.144091052611 -1597.50751296713 0.069943539131 -1597.62238791683 -0.114874949703 -1597.64390296192 -0.021515045092 -1597.64452206045 -0.000619098530 -1597.64481178055 -0.000289720092 -1597.64482059014 -0.000008809594 -1597.64489532427 -0.000074734128 -1597.64488153712 0.000013787147 -1597.64489797333 -0.000016436205 -1597.64489755790 0.000000415425 -1597.64489788308 -0.000000325179 -1597.64489811434 -0.000000231261 -1597.64489812116 -0.000000006818 -1597.64489812132 -0.000000000156 -1597.64489812141 -0.000000000096 -1597.64489812144 -0.000000000028 -1597.64489812 21 1.591460479285e+03 -7.191502390798e+03 2.288111283099e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 6.95D+02 1.69D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 3.39D+02 3.33D+00. 105 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.25D+00 1.28D-01. 105 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 8.76D-04 3.19D-03. 78 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.57D-07 3.62D-05. 17 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.81D-11 3.62D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 3.56D-15 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-14 Solved reduced A of dimension 518 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.438 3.659 162.733 -11.354 23.304 146.631 508.171 -2.629 354.703 -39.478 127.135 341.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3031.700S Wed Dec 6 19:03:40 2017 -88.12544 -76.52800 -18.83405 -18.81988 -18.79588 -18.79583 -18.77992 -14.20749 -10.00847 -9.97993 -9.97546 -9.95398 -9.94467 -9.94394 -9.93985 -9.93758 -9.91862 -9.90959 -9.90077 -7.72553 -6.49786 -5.74917 -5.74439 -5.73443 -4.71482 -4.71382 -4.71322 -1.10475 -1.00380 -0.96443 -0.94917 -0.91268 -0.82029 -0.75915 -0.74318 -0.71577 -0.71251 -0.69643 -0.65518 -0.61818 -0.60078 -0.59268 -0.56665 -0.54807 -0.53424 -0.50308 -0.48798 -0.46614 -0.46501 -0.45551 -0.44628 -0.43029 -0.42843 -0.42244 -0.41397 -0.40992 -0.40135 -0.39237 -0.39129 -0.38463 -0.37652 -0.36964 -0.35694 -0.35672 -0.34261 -0.33505 -0.32686 -0.32410 -0.31421 -0.31191 -0.30239 -0.28393 -0.27097 -0.26856 -0.26699 -0.25886 -0.25333 -0.24444 -0.23621 -0.23440 -0.13452 -0.12083 -0.07092 -0.05170 -0.04275 -0.02264 -0.01664 0.02773 0.05713 0.07069 0.07340 0.07943 0.08141 0.08700 0.09755 0.10429 0.10720 0.12275 0.13030 0.13570 0.13987 0.14334 0.14828 0.15320 0.15757 0.16083 0.16157 0.17101 0.17200 0.17860 0.18821 0.19371 0.20000 0.20944 0.21198 0.21993 0.23322 0.24669 0.25514 0.25970 0.26630 0.27396 0.28066 0.28177 0.28968 0.29673 0.30256 0.30633 0.31610 0.32057 0.32244 0.32995 0.33556 0.34569 0.36075 0.36487 0.37048 0.37794 0.38171 0.39315 0.40094 0.40673 0.41089 0.43931 0.44281 0.44568 0.45928 0.46817 0.48676 0.49503 0.52092 0.52670 0.53586 0.53837 0.55185 0.57219 0.58665 0.60498 0.61407 0.61906 0.62844 0.63994 0.64851 0.67607 0.68171 0.68853 0.69699 0.72519 0.73882 0.75824 0.77574 0.79197 0.81028 0.81774 0.83645 0.85009 0.87571 0.88297 0.88813 0.90295 0.90772 0.92520 0.93124 0.94828 0.95956 0.99764 1.01212 1.02348 1.03512 1.04901 1.06865 1.07235 1.07697 1.08061 1.10246 1.10516 1.14221 1.15540 1.18273 1.18660 1.26204 1.28398 1.30793 1.34171 1.36426 1.44308 1.48176 1.53908 1.55217 1.73493 1.74561 4.61512 4.71671 4.77403 5.10998 5.12445 5.18354 6.22445 7.35657 22.22726 22.45678 22.47053 22.49860 22.54290 22.58002 22.58816 22.60360 22.63316 22.67841 22.73901 31.34709 41.41778 41.44644 41.46127 41.53123 41.55820 166.58422 191.58925 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.035477 1.004201 -0.515080 -0.460346 -0.583002 -0.212152 -0.215278 0.022319 -0.672790 -0.300851 0.388947 -0.665779 -0.248447 -0.293953 -0.344704 0.381583 -0.339860 -0.335122 -0.642758 0.273428 0.305131 0.240502 0.213216 0.209321 0.226581 0.224228 0.225945 0.239416 0.296148 0.265997 0.288971 0.290094 0.237833 0.241281 0.219504 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O O O O N C C C C C C C C C C C 0.035477 1.004201 -0.515080 -0.460346 -0.583002 -0.212152 -0.215278 0.022319 -0.094231 0.152867 0.388947 -0.005649 0.216913 0.002195 -0.078707 0.381583 -0.050889 -0.045028 0.055861 0.00000 -3.13780615e+00 1.42865091e+00 2.49512519e-01 3.08437514e+02 3.65905525e+00 1.62732539e+02 -1.13535093e+01 2.33042114e+01 1.46630847e+02 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