Gaussian 09 GINC-KIMIK2019 CBGUSER 000225699 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.13849999999996 0 1 AuxInfo=1/0/N:9,10,8,14,4,11,5,2,7,12,6,3,13,1/E:(1,2)/CRV:6.3,10.3,13.3,14.1/rA:38O1CCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s3;s6;s6;s7;s11;s1s12;s13;s2;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27220.inp" -scrdir="/scratch/" chk=000225699.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 000225699 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 13 3 4 15 16 7 8 17 5 18 19 6 20 21 9 10 22 11 23 24 25 26 27 28 29 30 31 32 33 12 34 13 35 14 36 37 38 1.2154 1.5426 1.5339 1.1086 1.1077 1.5452 1.5327 1.1213 1.5343 1.1079 1.1068 1.5439 1.107 1.1064 1.5343 1.5353 1.1186 1.4931 1.1128 1.1102 1.0951 1.0956 1.0962 1.0954 1.095 1.0948 1.0951 1.0948 1.0953 1.3412 1.0988 1.4817 1.087 1.5044 1.0971 1.097 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 3 3 3 4 4 15 2 2 2 7 7 8 2 2 2 5 5 18 4 4 4 6 6 20 5 5 5 9 9 10 3 3 3 11 11 23 3 3 3 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 7 7 12 11 11 13 1 1 12 13 13 13 36 36 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 12 12 12 13 13 13 14 14 14 14 14 14 4 15 16 15 16 16 7 8 17 8 17 17 5 18 19 18 19 19 6 20 21 20 21 21 9 10 22 10 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 12 34 34 13 35 35 12 14 14 36 37 38 37 38 38 114.2754 108.9811 108.8494 109.3635 109.4591 105.547 111.8644 111.9006 107.114 110.0426 108.004 107.7071 111.3229 109.8087 109.9508 109.802 109.8405 105.9759 112.295 109.5381 110.0479 109.4207 109.7657 105.5495 111.3828 110.0448 108.5401 110.2721 108.3451 108.1662 112.7926 109.4996 109.5507 108.4686 111.257 104.9601 111.5733 111.9655 111.1012 107.5135 107.3555 107.0833 111.5679 111.3708 111.3053 107.3531 107.4025 107.624 111.2419 111.5264 111.6476 107.4115 107.2681 107.5149 123.6433 116.0581 120.2907 121.0179 122.5106 116.4712 122.7488 121.4336 115.8176 111.6167 111.6607 110.9936 107.4991 107.4226 107.4274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 2 8 8 8 17 17 17 2 2 2 7 7 7 17 17 17 2 2 2 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 10 10 10 22 22 22 5 5 5 9 9 9 22 22 22 3 3 23 23 24 24 7 7 34 34 11 11 35 35 1 1 1 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 7 8 17 7 8 17 7 8 17 5 18 19 5 18 19 5 18 19 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 6 20 21 6 20 21 6 20 21 9 10 22 9 10 22 9 10 22 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 34 12 34 12 34 13 35 13 35 1 14 1 14 36 37 38 36 37 38 -63.305 60.7039 178.5293 59.3623 -176.6288 -58.8034 174.003 -61.9881 55.8372 178.0192 56.207 -60.0226 55.5601 -66.2521 177.5183 -59.621 178.5669 62.3372 -65.2421 173.8723 59.2674 169.7138 48.8282 -65.7767 52.3917 -68.4939 176.9013 172.284 -67.1587 52.5217 -62.6926 57.8647 177.5451 54.8137 175.371 -64.9486 178.8572 57.0657 -58.5477 -59.3268 178.8817 63.2684 56.8351 -64.9564 179.4302 71.3622 -166.0261 -47.8354 -166.7793 -44.1676 74.023 -51.3923 71.2194 -170.59 61.7283 -58.2103 -178.3148 -60.7526 179.3088 59.2042 -178.9579 61.1034 -59.0011 -179.8298 60.2731 -60.0331 -56.566 -176.463 63.2308 61.7492 -58.1479 -178.454 150.6885 -30.3323 -87.8397 91.1395 27.1186 -153.9022 178.8941 -1.3146 -0.0438 179.7474 -0.6998 179.2735 179.4969 -0.5298 119.7746 -119.8681 -0.029 -60.199 60.1582 179.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 228 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 7951 LenP2D= 25502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.84D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00225 0.00251 0.00275 0.00300 0.00321 0.00323 0.00387 0.00437 0.00700 0.00956 0.01666 0.01963 0.02807 0.03349 0.03441 0.03486 0.03544 0.03627 0.03681 0.03955 0.04702 0.04706 0.04749 0.04830 0.04855 0.04998 0.05163 0.05315 0.05406 0.05429 0.05493 0.05496 0.05515 0.05579 0.07236 0.07332 0.08224 0.08740 0.08946 0.09359 0.12089 0.12470 0.12629 0.12972 0.14246 0.15275 0.15986 0.15998 0.16000 0.16000 0.16000 0.16003 0.16013 0.16035 0.16043 0.16104 0.16113 0.16403 0.16988 0.17363 0.17538 0.17811 0.19994 0.21511 0.21947 0.22326 0.22876 0.23643 0.24269 0.25075 0.27951 0.28644 0.28956 0.29030 0.29066 0.29267 0.29948 0.31220 0.31584 0.31709 0.31974 0.32255 0.32643 0.32782 0.32865 0.32929 0.32981 0.33013 0.33090 0.33456 0.33595 0.33760 0.34020 0.34022 0.34093 0.34125 0.34205 0.34225 0.34244 0.34271 0.34323 0.34374 0.34619 0.35057 0.35830 0.57461 0.80062 RFO step: Lambda=-1.30418318D-08. 1 2 0.00082541 0.00000033 0.00000019 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.39614 2.93902 2.92359 2.09664 2.09778 2.95373 2.92392 2.10072 2.92217 2.09277 2.09573 2.93311 2.09895 2.10008 2.92599 2.92436 2.10095 2.84474 2.10079 2.09092 2.09057 2.08959 2.08963 2.09348 2.08823 2.09032 2.09018 2.09052 2.09299 2.57892 2.08362 2.82270 2.07718 2.88295 2.09205 2.09187 2.07983 2.02893 1.89765 1.88600 1.89206 1.89717 1.85449 1.96939 1.96383 1.86049 1.92037 1.86488 1.87889 1.94792 1.91068 1.92307 1.91365 1.90359 1.86297 2.01263 1.89262 1.90567 1.89493 1.89839 1.85308 1.95775 1.92496 1.88096 1.92690 1.88508 1.88575 1.97770 1.87118 1.92332 1.89376 1.93239 1.86046 1.93888 1.94550 1.93602 1.87679 1.88306 1.88085 1.92734 1.95486 1.93623 1.88372 1.88044 1.87856 1.94303 1.94241 1.93047 1.88490 1.88036 1.88014 2.20180 2.04521 2.03617 2.12858 2.10594 2.04866 2.13500 2.11897 2.02922 1.92667 1.92736 1.92342 1.86624 1.90941 1.90982 -1.08062 1.10512 -3.12235 1.05934 -3.03811 -0.98239 3.06514 -1.03231 1.02340 -3.12311 1.03822 -1.00550 1.01718 -1.10467 3.13480 -0.99156 -3.11341 1.12606 -1.03763 -3.12660 1.13845 3.03644 0.94748 -1.07066 1.00150 -1.08746 -3.10560 3.01646 -1.17393 0.92208 -1.05449 1.03830 3.13431 0.97166 3.06445 -1.12273 3.08907 0.96074 -1.05112 -1.07399 3.08087 1.06900 0.96019 -1.16814 3.10318 1.11998 -3.00759 -0.95279 -3.03612 -0.88051 1.17429 -1.02688 1.12873 -3.09965 1.02489 -1.07510 3.10855 -1.12963 3.05356 0.95402 3.09523 0.99524 -1.10430 3.10986 1.00604 -1.08330 -0.99990 -3.10372 1.09013 1.05801 -1.04581 -3.13515 2.21133 -0.93079 -1.99585 1.14521 0.04016 -3.10196 3.13650 -0.00338 -0.00457 3.13874 0.00127 3.14131 3.14120 -0.00195 2.10759 -2.11559 -0.00352 -1.03246 1.02755 3.13962 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 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0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00004 -0.00004 0.00003 0.00000 0.00000 -0.00003 0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00001 -0.00004 0.00003 -0.00003 0.00004 0.00000 -0.00003 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00007 0.00001 -0.00007 -0.00003 0.00002 0.00001 -0.00001 -0.00010 0.00011 0.00001 0.00004 -0.00004 -0.00003 0.00000 0.00002 0.00051 0.00049 0.00053 0.00043 0.00041 0.00045 0.00043 0.00041 0.00045 -0.00026 -0.00029 -0.00025 -0.00015 -0.00017 -0.00013 -0.00021 -0.00023 -0.00020 -0.00025 -0.00018 -0.00018 -0.00023 -0.00017 -0.00016 -0.00023 -0.00017 -0.00016 -0.00021 -0.00021 -0.00018 -0.00027 -0.00027 -0.00024 -0.00028 -0.00028 -0.00025 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00010 -0.00009 -0.00015 -0.00012 -0.00011 -0.00017 -0.00016 -0.00015 -0.00021 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00001 -0.00002 -0.00004 0.00000 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00062 -0.00051 -0.00069 -0.00058 -0.00068 -0.00057 0.00007 0.00000 -0.00004 -0.00011 0.00007 -0.00027 0.00013 -0.00020 -0.00036 -0.00037 -0.00034 -0.00003 -0.00003 -0.00001 2.39618 2.93899 2.92358 2.09662 2.09777 2.95372 2.92391 2.10075 2.92219 2.09276 2.09571 2.93313 2.09894 2.10007 2.92600 2.92437 2.10096 2.84469 2.10082 2.09091 2.09055 2.08956 2.08961 2.09345 2.08820 2.09031 2.09017 2.09051 2.09297 2.57894 2.08362 2.82264 2.07715 2.88293 2.09205 2.09186 2.07979 2.02890 1.89758 1.88602 1.89206 1.89724 1.85451 1.96934 1.96385 1.86053 1.92038 1.86487 1.87889 1.94794 1.91068 1.92304 1.91366 1.90361 1.86296 2.01267 1.89257 1.90569 1.89493 1.89839 1.85304 1.95780 1.92495 1.88097 1.92690 1.88509 1.88570 1.97769 1.87114 1.92335 1.89374 1.93243 1.86046 1.93885 1.94555 1.93601 1.87678 1.88306 1.88085 1.92735 1.95484 1.93622 1.88373 1.88044 1.87856 1.94307 1.94240 1.93044 1.88490 1.88037 1.88013 2.20187 2.04522 2.03610 2.12855 2.10596 2.04867 2.13499 2.11887 2.02932 1.92669 1.92740 1.92338 1.86621 1.90941 1.90984 -1.08011 1.10561 -3.12183 1.05977 -3.03770 -0.98195 3.06557 -1.03190 1.02385 -3.12338 1.03794 -1.00575 1.01703 -1.10484 3.13466 -0.99177 -3.11364 1.12586 -1.03788 -3.12678 1.13828 3.03620 0.94730 -1.07082 1.00127 -1.08763 -3.10576 3.01625 -1.17414 0.92189 -1.05476 1.03804 3.13407 0.97138 3.06417 -1.12298 3.08904 0.96071 -1.05111 -1.07400 3.08086 1.06904 0.96017 -1.16816 3.10321 1.11988 -3.00768 -0.95294 -3.03625 -0.88062 1.17412 -1.02705 1.12858 -3.09986 1.02485 -1.07514 3.10851 -1.12968 3.05351 0.95397 3.09524 0.99524 -1.10429 3.10984 1.00601 -1.08330 -0.99988 -3.10371 1.09017 1.05802 -1.04582 -3.13512 2.21071 -0.93130 -1.99655 1.14463 0.03947 -3.10254 3.13656 -0.00338 -0.00462 3.13863 0.00134 3.14104 3.14134 -0.00215 2.10723 -2.11596 -0.00386 -1.03249 1.02751 3.13961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.004503 0.000825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.731005e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 13 3 4 15 16 7 8 17 5 18 19 6 20 21 9 10 22 11 23 24 25 26 27 28 29 30 31 32 33 12 34 13 35 14 36 37 38 1.268 1.5553 1.5471 1.1095 1.1101 1.563 1.5473 1.1117 1.5463 1.1074 1.109 1.5521 1.1107 1.1113 1.5484 1.5475 1.1118 1.5054 1.1117 1.1065 1.1063 1.1058 1.1058 1.1078 1.105 1.1062 1.1061 1.1063 1.1076 1.3647 1.1026 1.4937 1.0992 1.5256 1.1071 1.107 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 3 3 3 4 4 15 2 2 2 7 7 8 2 2 2 5 5 18 4 4 4 6 6 20 5 5 5 9 9 10 3 3 3 11 11 23 3 3 3 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 7 7 12 11 11 13 1 1 12 13 13 13 36 36 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 12 12 12 13 13 13 14 14 14 14 14 14 4 15 16 15 16 16 7 8 17 8 17 17 5 18 19 18 19 19 6 20 21 20 21 21 9 10 22 10 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 12 34 34 13 35 35 12 14 14 36 37 38 37 38 38 116.2492 108.7275 108.0597 108.4069 108.7001 106.2542 112.8378 112.5193 106.598 110.0289 106.8498 107.6526 111.6078 109.4737 110.1839 109.6442 109.0678 106.7405 115.3151 108.4389 109.1866 108.5713 108.7695 106.1736 112.1709 110.2923 107.7712 110.4033 108.0074 108.0454 113.3137 107.2106 110.198 108.5046 110.7177 106.5967 111.0898 111.4689 110.9258 107.5319 107.8915 107.765 110.4284 112.0049 110.9376 107.9294 107.7414 107.6334 111.3274 111.2922 110.6075 107.9966 107.737 107.724 126.154 117.182 116.664 121.9586 120.6617 117.3796 122.3264 121.408 116.2655 110.3903 110.4293 110.2036 106.9276 109.4011 109.4246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 2 8 8 8 17 17 17 2 2 2 7 7 7 17 17 17 2 2 2 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 10 10 10 22 22 22 5 5 5 9 9 9 22 22 22 3 3 23 23 24 24 7 7 34 34 11 11 35 35 1 1 1 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 7 8 17 7 8 17 7 8 17 5 18 19 5 18 19 5 18 19 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 6 20 21 6 20 21 6 20 21 9 10 22 9 10 22 9 10 22 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 34 12 34 12 34 13 35 13 35 1 14 1 14 36 37 38 36 37 -61.9148 63.3186 -178.8978 60.696 -174.0706 -56.287 175.6193 -59.1473 58.6363 -178.9413 59.4857 -57.6108 58.2802 -63.2928 179.6107 -56.812 -178.385 64.5185 -59.452 -179.1407 65.2285 173.975 54.2863 -61.3444 57.3819 -62.3068 -177.9376 172.8305 -67.2614 52.8311 -60.4177 59.4903 179.5828 55.6719 175.58 -64.3275 176.9908 55.0466 -60.225 -61.5349 176.5209 61.2492 55.0147 -66.9295 177.7989 64.1699 -172.3225 -54.5911 -173.957 -50.4494 67.282 -58.836 64.6716 -177.597 58.7221 -61.5984 178.1067 -64.7232 174.9562 54.6613 177.3437 57.0232 -63.2717 178.1817 57.642 -62.0684 -57.2903 -177.83 62.4596 60.6194 -59.9203 -179.6307 126.6997 -53.3305 -114.354 65.6159 2.3008 -177.7293 179.708 -0.1937 -0.262 179.8364 0.0728 179.9836 179.9775 -0.1117 120.7562 -121.2142 -0.2016 -59.1554 58.8741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:9,10,8,14,4,11,5,2,7,12,6,3,13,1/E:(1,2)/CRV:6.3,10.3,13.3,14.1/rA:38O1CCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s3;s6;s6;s7;s11;s1s12;s13;s2;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13245 0.85924 0.97394 0.83780 1.07990 1.25093 1.07423 0.35935 0.41720 0.21427 1.17429 0.81417 0.72200 0.63670 0.88298 0.89679 0.88272 0.10527 0.13637 0.15307 1.17434 0.81413 0.72232 0.57104 0.87264 0.86489 0.87156 0.06633 0.02962 0.05964 1.17426 0.81420 0.72295 0.61534 0.88981 0.89458 0.88485 0.13007 0.13913 0.14840 1.17430 0.81417 0.72377 0.62977 0.88594 0.89427 0.87902 0.10294 0.14512 0.13421 1.17434 0.81418 0.72500 0.53724 0.86373 0.87848 0.86678 0.03724 0.06100 0.05468 1.17425 0.81415 0.72391 0.66037 0.89212 0.90183 0.89127 0.15344 0.15406 0.14030 1.17422 0.81428 0.72478 0.70061 0.91437 0.89633 0.91297 0.22032 0.18805 0.22201 1.17424 0.81431 0.72742 0.67962 0.91303 0.89786 0.90795 0.21388 0.19138 0.20538 1.17424 0.81428 0.72689 0.68632 0.89760 0.91236 0.90749 0.18833 0.22312 0.20406 1.17449 0.81395 0.76760 0.48491 0.77154 0.87705 0.92003 0.11579 0.03446 0.10968 1.17437 0.81401 0.75386 0.52134 0.83443 0.89399 0.90925 0.20162 0.08878 0.14653 1.17457 0.81393 0.79553 0.29690 0.76887 0.87557 0.85054 0.12394 0.07645 0.03722 1.17418 0.81424 0.72883 0.70920 0.92473 0.89888 0.92940 0.22195 0.18067 0.22674 0.51518 0.26818 0.51502 0.28635 0.51412 0.28342 0.51744 0.27925 0.51640 0.27298 0.51542 0.29182 0.51441 0.28849 0.51417 0.29675 0.50632 0.27381 0.51172 0.27177 0.51557 0.26781 0.51615 0.26338 0.51499 0.26364 0.51458 0.27458 0.51747 0.26575 0.51573 0.26839 0.51588 0.26985 0.51635 0.26625 0.51493 0.27272 0.51080 0.22115 0.51922 0.24599 0.50815 0.25471 0.50818 0.25510 0.50734 0.23901 -1.8265 -0.7273 2.6087 3.2665 -98.5701 -85.0603 -91.4005 -0.1394 10.0843 4.1096 -6.8931 6.6167 0.2765 -0.1394 10.0843 4.1096 2.2569 -0.2391 4.5007 26.3278 -6.2246 41.6840 2.5272 -7.2171 1.4684 12.3409 -4636.5004 -1862.7332 -450.3710 -26.9105 109.0394 -23.8282 -23.5826 -6.3060 -15.8155 -1018.6193 -858.5251 -390.5350 59.9202 8.5468 -30.1424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:9,10,8,14,4,11,5,2,7,12,6,3,13,1/E:(1,2)/CRV:6.3,10.3,13.3,14.1/rA:38O1CCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s3;s6;s6;s7;s11;s1s12;s13;s2;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.265729 0.000000 5.201208 1.555260 0.000000 5.939879 1.547096 2.634519 0.000000 6.513356 2.558645 3.985892 1.546347 0.000000 7.592329 3.974339 5.248095 2.617804 1.552137 0.000000 4.399827 2.597877 1.563048 3.196719 4.612214 5.677685 0.000000 6.678657 2.579953 1.547269 3.194984 4.590602 5.632798 2.548288 0.000000 7.239093 4.599313 5.675036 3.176521 2.573019 1.548369 5.678438 6.182104 0.000000 8.496969 5.091951 6.509411 3.955365 2.543606 1.547506 7.056709 6.938104 2.542227 0.000000 2.895392 3.095569 2.563536 3.784727 4.898660 6.024383 1.505374 3.905247 5.866285 7.266353 0.000000 2.421684 3.871908 3.707394 4.152862 5.038110 5.942015 2.559801 5.005650 5.467337 7.133388 1.364706 0.000000 1.267984 4.937541 4.928432 5.311428 5.922733 6.828978 3.927696 6.337503 6.292069 7.824629 2.500310 1.493710 0.000000 2.439547 6.038110 6.189995 6.096188 6.508919 7.136185 5.122798 7.533677 6.316459 8.033313 3.839178 2.564270 1.525593 0.000000 4.392043 1.109495 2.181249 2.169907 2.769326 4.245222 2.835227 3.522068 4.722550 5.211639 2.747431 3.368172 4.174666 5.291132 0.000000 6.080613 1.110096 2.172924 2.174186 2.762354 4.211245 3.535683 2.796353 5.145686 5.113727 4.072554 4.921563 5.890895 7.020133 1.775603 0.000000 5.052063 2.154613 1.111656 3.543256 4.713257 6.101340 2.164766 2.161713 6.599939 7.243398 2.759182 4.051608 5.054126 6.454858 2.442334 2.448121 0.000000 5.441344 2.182267 2.887630 1.107444 2.183810 2.886162 2.860858 3.578704 2.859256 4.329642 3.314742 3.410004 4.631673 5.276903 2.519521 3.090876 3.862914 0.000000 6.886116 2.192578 2.885390 1.109011 2.177515 2.828027 3.554796 2.863299 3.502521 4.209674 4.478811 4.952149 6.228522 7.012411 3.095487 2.543933 3.875794 1.778722 0.000000 7.140374 2.744184 4.214697 2.170573 1.110718 2.177372 5.153889 4.675289 3.516858 2.689841 5.519728 5.846223 6.699536 7.402525 3.047872 2.480972 4.793950 3.089457 2.539832 0.000000 5.819423 2.797849 4.268076 2.180768 1.111314 2.180405 4.740768 5.178585 2.796749 2.809280 4.675860 4.648864 5.290890 5.808773 2.546605 3.107121 4.851342 2.520402 3.093448 1.776618 0.000000 8.322855 4.225693 5.331060 2.806437 2.167616 1.111777 5.842033 5.402265 2.167447 2.167194 6.443073 6.493419 7.536363 7.913693 4.748623 4.373239 6.252594 3.172521 2.560904 2.531691 3.084206 0.000000 4.854658 3.529027 2.169620 4.197532 5.662265 6.700649 1.111692 2.702649 6.689572 8.107325 2.136420 3.221323 4.493879 5.718615 3.822904 4.328466 2.472288 3.889401 4.384761 6.144087 5.839171 6.772551 0.000000 4.928117 2.895064 2.204913 2.918304 4.365919 5.171274 1.106469 2.805245 4.994027 6.641546 2.160768 2.703091 4.192095 5.125973 3.268481 3.899741 3.091784 2.322308 3.139805 5.057259 4.611266 5.257893 1.778432 0.000000 6.950166 3.539595 2.202218 4.234822 5.670241 6.696232 2.806975 1.106283 7.151908 8.030241 4.180435 5.362876 6.677148 7.927116 4.356714 3.773767 2.482722 4.478211 3.909345 5.774663 6.209692 6.445002 2.497290 3.175334 0.000000 7.088667 2.910410 2.206609 2.953400 4.382047 5.158337 2.804956 1.105761 5.604270 6.551659 4.242646 5.130547 6.558279 7.593560 3.920950 3.261583 3.097515 3.210459 2.344643 4.597751 5.107773 4.788602 3.046671 2.608000 1.784255 0.000000 7.373439 2.789008 2.199764 3.469420 4.629014 5.703931 3.520650 1.105785 6.504939 6.857661 4.745458 5.862938 7.121392 8.341454 3.782582 2.550353 2.536967 4.130634 3.042741 4.449897 5.292163 5.406880 3.731537 3.818953 1.788368 1.786509 0.000000 6.620209 4.743300 5.878326 3.535547 2.819325 2.195933 5.779883 6.631075 1.107820 2.831771 5.678595 5.105560 5.697269 5.585872 4.603452 5.348599 6.702189 3.124556 4.139004 3.798109 2.586149 3.095358 6.834980 5.203857 7.585503 6.187125 6.995988 0.000000 6.879881 4.325489 5.143856 2.885939 2.864933 2.213764 4.950501 5.584203 1.105041 3.517597 5.253568 4.864618 5.852717 5.928633 4.550090 5.030684 6.142035 2.281721 3.114579 3.890343 3.194253 2.511274 5.892609 4.139725 6.470015 4.922672 6.055800 1.789441 0.000000 8.221169 5.657662 6.699657 4.188762 3.535459 2.201161 6.672206 7.087885 1.106151 2.757475 6.898915 6.432999 7.225047 7.097745 5.822924 6.154978 7.655549 3.878914 4.347591 4.355731 3.802051 2.536657 7.644153 5.907884 8.042978 6.414307 7.388870 1.788198 1.784724 0.000000 9.359808 6.060877 7.411637 4.801077 3.517086 2.205274 7.872844 7.740966 2.783822 1.106078 8.124068 7.903756 8.604278 8.676775 6.228641 6.122408 8.210164 5.058773 4.922011 3.719833 3.824472 2.524595 8.903296 7.346528 8.817099 7.239307 7.684511 3.183065 3.788648 2.538683 0.000000 8.985010 5.154956 6.601154 4.205596 2.786267 2.204966 7.372361 6.925917 3.514719 1.106258 7.666757 7.705043 8.423326 8.778965 5.351010 4.936422 7.249883 4.818657 4.355105 2.466905 3.171705 2.519585 8.392833 7.062390 8.030827 6.624293 6.669991 3.849931 4.382664 3.779064 1.789779 0.000000 8.051401 5.270146 6.747821 4.299082 2.812282 2.197267 7.215792 7.396252 2.815265 1.107564 7.195401 6.945348 7.436608 7.555639 5.153190 5.346534 7.393002 4.577199 4.796406 3.036238 2.622784 3.096798 8.307310 6.881725 8.479328 7.114287 7.366308 2.653577 3.850877 3.119570 1.787883 1.787880 0.000000 2.537467 3.431922 2.871497 4.445742 5.448585 6.721241 2.235703 4.281763 6.701552 7.852103 1.102604 2.104442 2.665102 4.170256 2.912951 4.220653 2.619581 4.171625 5.178555 5.919927 5.129076 7.185732 2.607327 3.134330 4.463407 4.849482 4.988701 6.443684 6.190610 7.767455 8.781744 8.158569 7.707161 0.000000 3.370473 4.122950 4.046104 3.997645 4.875812 5.521242 2.826294 5.147542 4.827043 6.783842 2.144913 1.099199 2.224760 2.702915 3.802314 5.224265 4.633723 3.047702 4.700208 5.811950 4.593016 6.021207 3.520168 2.512626 5.559683 5.033225 6.051855 4.532589 4.110792 5.703810 7.438384 7.462317 6.667074 3.095959 0.000000 3.164206 5.816425 6.210837 5.648163 5.860755 6.332317 5.277506 7.522506 5.432139 7.142240 4.138760 2.839468 2.174840 1.107068 5.087663 6.778496 6.601086 4.820601 6.582555 6.800518 5.126201 7.164913 6.030482 5.134966 8.050368 7.483522 8.272932 4.624452 5.152335 6.159391 7.728131 7.946905 6.628373 4.606394 2.711384 0.000000 3.167004 6.551163 6.529347 6.506362 7.062336 7.575536 5.273869 7.748968 6.620885 8.581201 4.137960 2.837973 2.175261 1.106969 5.940252 7.596088 6.873464 5.576321 7.314696 8.016760 6.483150 8.260144 5.736848 5.143089 8.052459 7.715499 8.648034 5.989281 6.090553 7.325092 9.148710 9.378848 8.193427 4.608452 2.707040 1.778936 0.000000 2.566952 6.853541 7.039125 7.011369 7.316471 7.975231 6.037902 8.443293 7.187185 8.748775 4.657456 3.495153 2.167602 1.100596 6.007418 7.773555 7.185275 6.259099 7.974783 8.155983 6.517795 8.816057 6.595144 6.143493 8.819261 8.577835 9.212684 6.367386 6.894915 7.948698 9.402869 9.476349 8.167006 4.782074 3.778853 1.801774 1.801954 0.000000 0.6234369 0.3234766 0.2352167 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= 183 183 183 183 183 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 7995 LenP2D= 25641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.77D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -583.739844114564 -583.898664854207 -0.158820739642 -584.085665958195 -0.187001103988 -581.591499662505 2.494166295689 -583.877066808373 -2.285567145868 -584.159068982164 -0.282002173790 -584.172160481016 -0.013091498852 -584.173734182763 -0.001573701747 -584.173926771827 -0.000192589064 -584.173928439332 -0.000001667504 -584.174255358554 -0.000326919223 -584.174255977342 -0.000000618788 -584.174255947928 0.000000029414 -584.174256003966 -0.000000056039 -584.174256013029 -0.000000009063 -584.174256013481 -0.000000000452 -584.174256013522 -0.000000000041 -584.174256013543 -0.000000000021 -584.174256014 18 5.816150238910e+02 -3.132959635209e+03 1.079256585536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.18600036e-01 -2.86141791e-01 1.02633069e+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 36 37 38 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023565096 -0.014241905 -0.072325953 0.002872921 -0.000297203 -0.002628770 0.005319283 -0.006585706 -0.003940198 0.002055990 0.000220230 -0.001990165 -0.003278233 -0.002143128 0.004434029 -0.003630115 -0.000475030 -0.003334667 -0.003015889 -0.006114573 0.004603354 -0.001954618 -0.003035180 -0.001749034 0.000498553 -0.001687802 0.003618525 -0.003036049 -0.000565833 0.002429692 -0.008959591 -0.014433528 -0.001436332 0.008034856 0.014610428 0.000865035 -0.017628314 0.011869759 0.057068221 0.007977326 0.014162506 0.001661163 0.000101599 0.001640521 0.000271946 -0.001296474 -0.001017671 -0.000167845 -0.001909678 0.002336689 0.004611663 -0.000316211 0.000741019 -0.001142224 -0.002048138 0.000113963 -0.000663144 -0.001112866 -0.002406339 -0.000386797 0.001490233 0.002432514 0.000170431 0.002367377 0.002455670 -0.003034942 -0.000590571 -0.001877853 -0.001946472 0.002506274 -0.000248748 -0.001031728 0.005317519 -0.004207003 0.002513479 -0.002400011 0.002411228 0.005489442 -0.004167224 -0.003025531 -0.004244229 0.002353102 0.004927622 -0.005651982 0.004584743 -0.002170342 0.004498653 -0.004972581 0.002761586 0.004841288 -0.005123834 0.003559285 0.004586055 -0.003258931 -0.005356104 -0.004308040 0.004212873 0.005015336 -0.004312069 0.003663965 0.003231751 -0.001088962 -0.003914518 -0.000382570 0.007047104 -0.006053742 0.001536820 0.003091323 0.001006887 -0.002924466 0.006328712 0.000738990 -0.000830411 -0.002746564 0.072325953 0.010083822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -584.184012814480 -584.184020845217 -0.000008030737 -584.184020814586 0.000000030631 -584.184020866568 -0.000000051982 -584.184020873961 -0.000000007393 -584.184020874563 -0.000000000602 -584.184020874696 -0.000000000133 -584.184020874693 0.000000000003 -584.184020875 8 5.809468669974e+02 -3.126309549144e+03 1.076324563597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.743105 -9.982678 -9.922145 -9.909031 -9.907308 -9.905298 -9.898024 -9.894764 -9.887986 -9.886593 -9.885320 -9.884818 -9.878745 -9.877559 -0.936269 -0.751741 -0.729247 -0.711071 -0.677963 -0.665250 -0.622670 -0.608918 -0.603433 -0.548698 -0.533655 -0.494243 -0.489014 -0.469177 -0.422934 -0.419945 -0.414326 -0.397387 -0.396019 -0.389041 -0.384622 -0.372065 -0.362667 -0.355247 -0.349426 -0.337766 -0.332660 -0.330668 -0.318609 -0.315833 -0.313748 -0.311027 -0.299987 -0.297394 -0.285173 -0.277282 -0.270895 -0.269431 -0.258469 -0.231906 -0.193637 -0.088906 0.016604 0.073197 0.076436 0.090731 0.096079 0.097823 0.108861 0.113530 0.116184 0.125248 0.130869 0.134875 0.140043 0.140503 0.150728 0.152402 0.153820 0.156772 0.162991 0.167832 0.172276 0.175315 0.182493 0.184399 0.186515 0.193589 0.201781 0.205520 0.211209 0.214871 0.223350 0.235924 0.240076 0.241845 0.244805 0.256447 0.262145 0.265532 0.266200 0.273062 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1.365767 1.501453 1.445417 1.409202 1.446824 1.337363 1.392780 1.392506 1.424235 1.207287 1.250416 1.438661 0.916090 1.178081 1.118469 0.964076 1.227183 1.027320 1.025118 1.067383 1.191986 1.101325 1.222553 1.573938 1.018953 1.119886 1.174209 1.309017 1.268201 1.352237 1.308396 1.199993 1.248958 1.210951 1.106101 1.238135 1.381838 1.433955 2.323631 1.723571 1.678992 1.057406 0.992848 1.023978 1.007816 0.996291 1.119113 1.019610 1.075144 1.160866 1.143278 1.222826 0.997074 0.973746 1.111862 1.141579 1.166094 1.101128 1.055066 1.188979 0.956587 1.239668 1.153927 1.054550 1.224609 1.069906 1.153937 1.230249 1.182749 1.216897 1.498334 1.676026 1.386895 1.275829 1.433123 1.225700 1.433721 1.331249 1.337304 1.303347 1.441907 1.512831 1.402839 1.421179 1.550363 1.645847 1.663280 1.345275 1.635851 1.691123 1.254021 1.522493 1.577486 1.707305 2.090384 2.002264 2.003827 1.882674 2.177778 2.359082 1.610245 2.127760 2.405228 2.299295 2.321689 2.177115 2.108954 2.604435 2.175379 2.327912 1.644934 2.041346 2.092176 1.980931 2.017917 1.995959 2.205793 2.648649 2.350990 2.030586 2.638510 2.753170 2.907161 3.000302 3.070406 3.022452 2.891645 3.069372 3.162558 2.959436 2.858843 2.981498 2.657740 2.904397 2.616197 2.651213 3.013941 2.653436 2.621388 2.672289 2.619594 2.652274 2.595323 2.674643 2.627404 2.608266 2.634193 2.647757 2.593429 2.655604 2.703778 2.754508 2.748476 2.809608 2.809167 2.814568 2.851570 5.114352 57.409908 57.418180 57.407150 57.410411 57.408033 57.389405 57.397751 57.394955 57.394238 57.379480 57.380994 57.374464 57.394166 105.845942 5.809468669974D+02 PT2587.600S Sat Dec 9 13:53:53 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 36 37 38 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.199324 -0.404370 -0.046500 -0.413575 -0.383512 -0.012664 -0.505700 -0.767941 -0.725060 -0.734668 -0.069490 -0.338173 0.186492 -0.808823 0.216638 0.198630 0.202467 0.203306 0.210621 0.192759 0.197097 0.189076 0.219867 0.216516 0.216618 0.220471 0.221367 0.210842 0.216785 0.215882 0.214267 0.217400 0.212352 0.268049 0.234797 0.237138 0.236718 0.253650 0.00000 -9.90530 -9.89802 -9.89476 -9.88799 -9.88659 -9.88532 -9.88482 -9.87875 -9.87756 -0.93627 -0.75174 -0.72925 -0.71107 -0.67796 -0.66525 -0.62267 -0.60892 -0.60343 -0.54870 -0.53366 -0.49424 -0.48901 -0.46918 -0.42293 -0.41995 -0.41433 -0.39739 -0.39602 -0.38904 -0.38462 -0.37206 -0.36267 -0.35525 -0.34943 -0.33777 -0.33266 -0.33067 -0.31861 -0.31583 -0.31375 -0.31103 -0.29999 -0.29739 -0.28517 -0.27728 -0.27089 -0.26943 -0.25847 -0.23191 -0.19364 -0.08891 0.01660 0.07320 0.07644 0.09073 0.09608 0.09782 0.10886 0.11353 0.11618 0.12525 0.13087 0.13487 0.14004 0.14050 0.15073 0.15240 0.15382 0.15677 0.16299 0.16783 0.17228 0.17532 0.18249 0.18440 0.18652 0.19359 0.20178 0.20552 0.21121 0.21487 0.22335 0.23592 0.24008 0.24185 0.24481 0.25645 0.26214 0.26553 0.26620 0.27306 0.28529 0.28950 0.30269 0.30773 0.31708 0.32870 0.33456 0.33837 0.34012 0.34783 0.35430 0.36563 0.37590 0.37711 0.39390 0.40672 0.41051 0.42846 0.43052 0.44035 0.44859 0.45816 0.46952 0.47154 0.47410 0.48837 0.51363 0.52288 0.54038 0.54603 0.56187 0.58024 0.58068 0.59362 0.63643 0.66924 0.69916 0.75910 0.77930 0.79759 0.81642 0.83380 0.86354 0.86820 0.88294 0.90988 0.93380 0.94903 0.95893 0.99999 1.01214 1.02172 1.03898 1.04528 1.05069 1.05538 1.06729 1.07077 1.08481 1.09866 1.10611 1.12800 1.13623 1.15813 1.16620 1.17831 1.21622 1.22081 1.24857 1.26970 1.28416 1.31207 1.32624 1.34634 1.37473 1.42964 1.49793 1.64437 22.36978 22.47941 22.51141 22.55162 22.60463 22.61622 22.63869 22.64357 22.66309 22.67360 22.68599 22.69572 22.72754 41.54041 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 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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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13255 0.85916 0.97693 0.86436 1.04002 1.29808 1.02486 0.33721 0.44058 0.26283 1.17431 0.81418 0.72148 0.64711 0.88426 0.88905 0.87862 0.10712 0.12105 0.15562 1.17437 0.81413 0.72327 0.58005 0.86112 0.86013 0.87281 0.06283 0.03093 0.06382 1.17428 0.81421 0.72240 0.62426 0.88769 0.88876 0.88254 0.13806 0.13281 0.14923 1.17433 0.81418 0.72363 0.63184 0.88176 0.88957 0.87616 0.10375 0.13051 0.13814 1.17436 0.81418 0.72463 0.54563 0.86374 0.87448 0.86079 0.05773 0.06331 0.04711 1.17427 0.81416 0.72383 0.66959 0.88534 0.89769 0.89158 0.14246 0.15391 0.14837 1.17425 0.81431 0.72381 0.70541 0.90688 0.88755 0.90926 0.21468 0.18520 0.22114 1.17427 0.81434 0.72560 0.69208 0.90579 0.89491 0.89776 0.21129 0.20199 0.19793 1.17428 0.81430 0.72551 0.69465 0.89614 0.90170 0.89941 0.19680 0.21133 0.19942 1.17453 0.81396 0.76704 0.50075 0.77626 0.90847 0.86304 0.13238 0.01290 0.12812 1.17442 0.81405 0.75533 0.52070 0.83094 0.90491 0.87451 0.21467 0.04620 0.17857 1.17468 0.81396 0.79493 0.33432 0.75036 0.90135 0.79407 0.12173 0.06106 0.06310 1.17421 0.81427 0.72756 0.71689 0.92781 0.88171 0.92371 0.22716 0.16678 0.22225 0.51384 0.27200 0.51401 0.29605 0.51716 0.27840 0.51725 0.27268 0.51496 0.28301 0.51395 0.30034 0.51248 0.29719 0.51644 0.29192 0.50727 0.28453 0.51376 0.27124 0.51112 0.27647 0.51169 0.27243 0.51077 0.27045 0.50986 0.28642 0.51327 0.26979 0.51118 0.27703 0.51132 0.27730 0.51164 0.27540 0.51005 0.28330 0.50933 0.22500 0.51373 0.26182 0.50420 0.26230 0.50422 0.26167 0.50634 0.23968 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.236586 -0.392801 -0.043446 -0.414233 -0.363860 -0.025964 -0.501191 -0.742506 -0.715957 -0.713540 -0.077454 -0.314297 0.190449 -0.782342 0.214152 0.189946 0.204442 0.210071 0.202023 0.185704 0.190326 0.191641 0.208200 0.215003 0.212420 0.215877 0.218772 0.203717 0.216939 0.211786 0.211384 0.212962 0.206650 0.265667 0.224454 0.233501 0.234113 0.253979 0.00000 -9.47250647e-01 -2.98146564e-01 9.38297811e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4077 -0.7578 2.3849 3.4726 -102.4961 -83.2982 -91.7772 -1.0498 8.9724 3.8010 -9.9723 9.2256 0.7466 -1.0498 8.9724 3.8010 -24.8916 0.1222 1.0340 29.5381 -11.4530 36.1899 2.3814 -5.7326 0.0530 10.5496 -4323.4234 -2081.5552 -441.0696 -0.0354 127.2588 44.9668 -17.5623 18.6089 -8.9320 -984.9366 -788.9702 -427.0830 60.4161 13.9979 -0.8099 0 -584.1840209 4.731E-9 1.22E-5 -7.4141343,6.8590277,0.5551066,-0.7804801,6.6707353,2.8259204 C01[X(C13H24O1)] -0.9472506 -0.2981466 0.9382978 @ -0.000004075 0.000015336 -0.000023182 -0.000011097 0.000000148 -0.000006091 -0.000005276 0.000005684 -0.000011130 0.000004418 -0.000002222 -0.000004126 -0.000001152 0.000011262 0.000005948 0.000011243 0.000002571 0.000015410 -0.000008579 0.000020092 -0.000030399 -0.000003179 0.000000144 -0.000016878 0.000006704 0.000003760 0.000020016 -0.000005974 0.000012892 0.000018394 -0.000010941 -0.000021723 -0.000002142 0.000002664 0.000014654 -0.000013852 0.000003751 -0.000020541 0.000056682 0.000005235 -0.000007786 -0.000014536 -0.000002103 0.000000793 0.000000367 -0.000003318 0.000008420 -0.000009088 0.000003104 0.000001990 -0.000023770 0.000001223 -0.000006212 0.000002760 0.000004912 0.000000621 -0.000007608 0.000001956 0.000010295 0.000005438 -0.000007027 0.000005532 0.000005898 -0.000003288 -0.000000470 0.000006674 0.000003419 -0.000014809 -0.000016662 0.000004761 -0.000011859 -0.000007977 -0.000005732 0.000001912 -0.000029601 0.000005051 -0.000013528 -0.000021775 -0.000001989 0.000004492 -0.000017857 -0.000001070 -0.000007460 0.000024465 -0.000001494 -0.000005080 0.000003768 0.000008904 -0.000009036 0.000017568 0.000003281 0.000002673 0.000017604 -0.000000373 0.000013035 0.000018560 -0.000003043 0.000002466 0.000027298 -0.000002197 0.000006253 -0.000009696 0.000006939 -0.000011534 -0.000010789 0.000007253 0.000001230 0.000014295 0.000000170 -0.000006267 0.000004194 -0.000003085 -0.000007727 0.000011821 172.13849999999996 AuxInfo=1/0/N:9,10,8,14,4,11,5,2,7,12,6,3,13,1/E:(1,2)/CRV:6.3,10.3,13.3,14.1/rA:38O1CCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s3;s6;s6;s7;s11;s1s12;s13;s2;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000225699 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:9,10,8,14,4,11,5,2,7,12,6,3,13,1/E:(1,2)/CRV:6.3,10.3,13.3,14.1/rA:38O1CCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s3;s6;s6;s7;s11;s1s12;s13;s2;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27110.inp" -scrdir="/scratch/" chk=000225699-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225699 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000038 0.067878 0.028088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.467428e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 884.8541246328 188 432 188 55 55 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:9,10,8,14,4,11,5,2,7,12,6,3,13,1/E:(1,2)/CRV:6.3,10.3,13.3,14.1/rA:38O1CCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s3;s6;s6;s7;s11;s1s12;s13;s2;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.265728 0.000000 5.201208 1.555260 0.000000 5.939879 1.547095 2.634519 0.000000 6.513357 2.558645 3.985892 1.546347 0.000000 7.592328 3.974338 5.248095 2.617804 1.552136 0.000000 4.399826 2.597876 1.563048 3.196719 4.612214 5.677685 0.000000 6.678657 2.579953 1.547269 3.194984 4.590602 5.632798 2.548289 0.000000 7.239093 4.599312 5.675036 3.176521 2.573019 1.548369 5.678438 6.182104 0.000000 8.496969 5.091951 6.509411 3.955365 2.543606 1.547506 7.056709 6.938105 2.542226 0.000000 2.895391 3.095569 2.563536 3.784727 4.898661 6.024383 1.505373 3.905247 5.866285 7.266353 0.000000 2.421683 3.871907 3.707394 4.152862 5.038110 5.942014 2.559800 5.005650 5.467337 7.133388 1.364706 0.000000 1.267984 4.937540 4.928432 5.311427 5.922733 6.828978 3.927695 6.337502 6.292069 7.824629 2.500310 1.493709 0.000000 2.439547 6.038109 6.189995 6.096188 6.508919 7.136184 5.122797 7.533677 6.316460 8.033313 3.839179 2.564270 1.525593 0.000000 4.392043 1.109495 2.181250 2.169907 2.769326 4.245222 2.835227 3.522068 4.722550 5.211639 2.747431 3.368172 4.174666 5.291132 0.000000 6.080613 1.110097 2.172924 2.174186 2.762355 4.211246 3.535683 2.796353 5.145686 5.113727 4.072554 4.921563 5.890894 7.020133 1.775603 0.000000 5.052063 2.154614 1.111656 3.543256 4.713257 6.101340 2.164766 2.161713 6.599939 7.243399 2.759182 4.051608 5.054126 6.454858 2.442335 2.448121 0.000000 5.441344 2.182267 2.887631 1.107444 2.183810 2.886162 2.860858 3.578704 2.859256 4.329642 3.314742 3.410004 4.631673 5.276903 2.519521 3.090876 3.862914 0.000000 6.886116 2.192577 2.885390 1.109011 2.177515 2.828027 3.554796 2.863299 3.502520 4.209674 4.478811 4.952149 6.228521 7.012410 3.095487 2.543933 3.875794 1.778722 0.000000 7.140374 2.744184 4.214697 2.170572 1.110717 2.177372 5.153889 4.675288 3.516857 2.689841 5.519728 5.846222 6.699535 7.402525 3.047871 2.480972 4.793950 3.089456 2.539832 0.000000 5.819422 2.797849 4.268076 2.180767 1.111315 2.180405 4.740768 5.178585 2.796750 2.809281 4.675860 4.648864 5.290890 5.808773 2.546604 3.107121 4.851342 2.520402 3.093448 1.776617 0.000000 8.322854 4.225692 5.331059 2.806437 2.167615 1.111777 5.842032 5.402265 2.167446 2.167193 6.443073 6.493419 7.536362 7.913693 4.748623 4.373239 6.252594 3.172520 2.560904 2.531691 3.084206 0.000000 4.854657 3.529027 2.169620 4.197533 5.662265 6.700650 1.111693 2.702649 6.689573 8.107325 2.136420 3.221324 4.493879 5.718616 3.822905 4.328466 2.472288 3.889402 4.384761 6.144087 5.839171 6.772552 0.000000 4.928117 2.895063 2.204912 2.918305 4.365920 5.171275 1.106469 2.805245 4.994028 6.641546 2.160768 2.703092 4.192094 5.125973 3.268481 3.899741 3.091784 2.322309 3.139805 5.057259 4.611267 5.257893 1.778432 0.000000 6.950165 3.539595 2.202218 4.234823 5.670241 6.696233 2.806976 1.106283 7.151908 8.030241 4.180435 5.362876 6.677148 7.927116 4.356714 3.773767 2.482722 4.478211 3.909345 5.774663 6.209692 6.445002 2.497290 3.175334 0.000000 7.088667 2.910410 2.206609 2.953400 4.382047 5.158337 2.804957 1.105762 5.604270 6.551659 4.242646 5.130547 6.558279 7.593560 3.920950 3.261584 3.097516 3.210459 2.344643 4.597750 5.107773 4.788602 3.046671 2.608000 1.784255 0.000000 7.373439 2.789008 2.199764 3.469419 4.629013 5.703931 3.520651 1.105785 6.504939 6.857660 4.745457 5.862938 7.121392 8.341454 3.782582 2.550352 2.536967 4.130634 3.042741 4.449896 5.292162 5.406880 3.731537 3.818953 1.788369 1.786509 0.000000 6.620208 4.743299 5.878326 3.535546 2.819325 2.195933 5.779882 6.631075 1.107820 2.831772 5.678594 5.105560 5.697269 5.585872 4.603452 5.348599 6.702189 3.124556 4.139004 3.798109 2.586150 3.095358 6.834980 5.203857 7.585503 6.187125 6.995987 0.000000 6.879880 4.325489 5.143856 2.885939 2.864933 2.213764 4.950501 5.584204 1.105042 3.517598 5.253568 4.864618 5.852717 5.928633 4.550090 5.030684 6.142036 2.281721 3.114579 3.890343 3.194253 2.511274 5.892609 4.139725 6.470015 4.922672 6.055800 1.789441 0.000000 8.221169 5.657662 6.699658 4.188762 3.535459 2.201161 6.672206 7.087885 1.106151 2.757475 6.898915 6.433000 7.225047 7.097745 5.822925 6.154978 7.655549 3.878914 4.347591 4.355732 3.802052 2.536657 7.644153 5.907885 8.042978 6.414307 7.388870 1.788199 1.784724 0.000000 9.359807 6.060877 7.411637 4.801077 3.517086 2.205274 7.872844 7.740967 2.783822 1.106078 8.124067 7.903756 8.604277 8.676775 6.228641 6.122408 8.210165 5.058773 4.922011 3.719833 3.824472 2.524595 8.903297 7.346528 8.817099 7.239307 7.684511 3.183065 3.788648 2.538683 0.000000 8.985011 5.154957 6.601155 4.205596 2.786267 2.204966 7.372361 6.925917 3.514719 1.106258 7.666757 7.705043 8.423326 8.778965 5.351010 4.936423 7.249884 4.818658 4.355105 2.466906 3.171706 2.519584 8.392834 7.062391 8.030828 6.624293 6.669991 3.849932 4.382664 3.779064 1.789779 0.000000 8.051400 5.270146 6.747821 4.299081 2.812281 2.197266 7.215791 7.396252 2.815264 1.107565 7.195401 6.945348 7.436607 7.555639 5.153190 5.346534 7.393002 4.577199 4.796406 3.036238 2.622784 3.096797 8.307310 6.881725 8.479328 7.114286 7.366307 2.653578 3.850877 3.119570 1.787883 1.787880 0.000000 2.537466 3.431922 2.871498 4.445742 5.448585 6.721241 2.235703 4.281763 6.701552 7.852103 1.102604 2.104441 2.665101 4.170255 2.912951 4.220653 2.619581 4.171625 5.178555 5.919927 5.129076 7.185732 2.607327 3.134330 4.463407 4.849483 4.988702 6.443683 6.190610 7.767456 8.781744 8.158569 7.707161 0.000000 3.370473 4.122949 4.046104 3.997645 4.875812 5.521242 2.826294 5.147542 4.827043 6.783842 2.144913 1.099200 2.224760 2.702916 3.802314 5.224265 4.633723 3.047702 4.700208 5.811949 4.593016 6.021207 3.520169 2.512626 5.559683 5.033226 6.051855 4.532588 4.110791 5.703810 7.438384 7.462317 6.667073 3.095959 0.000000 3.164207 5.816424 6.210837 5.648164 5.860756 6.332316 5.277506 7.522507 5.432140 7.142240 4.138760 2.839468 2.174840 1.107068 5.087663 6.778496 6.601086 4.820602 6.582555 6.800518 5.126201 7.164912 6.030482 5.134966 8.050369 7.483522 8.272932 4.624451 5.152335 6.159391 7.728131 7.946905 6.628372 4.606394 2.711385 0.000000 3.167004 6.551162 6.529347 6.506362 7.062336 7.575536 5.273869 7.748968 6.620885 8.581201 4.137961 2.837973 2.175261 1.106970 5.940252 7.596088 6.873463 5.576321 7.314696 8.016760 6.483150 8.260143 5.736848 5.143089 8.052459 7.715499 8.648034 5.989280 6.090552 7.325092 9.148710 9.378848 8.193427 4.608451 2.707040 1.778936 0.000000 2.566952 6.853541 7.039126 7.011369 7.316472 7.975231 6.037902 8.443294 7.187186 8.748775 4.657457 3.495154 2.167603 1.100597 6.007419 7.773555 7.185276 6.259099 7.974784 8.155983 6.517796 8.816057 6.595145 6.143494 8.819262 8.577836 9.212685 6.367386 6.894915 7.948699 9.402869 9.476350 8.167006 4.782074 3.778854 1.801774 1.801955 0.000000 C13H24O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:9,10,8,14,4,11,5,2,7,12,6,3,13,1/E:(1,2)/CRV:6.3,10.3,13.3,14.1/rA:38O1CCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s3;s6;s6;s7;s11;s1s12;s13;s2;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6234369 0.3234766 0.2352167 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= 8778 NPrTT= 43144 LenC2= 7995 LenP2D= 25641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.77D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -583.767166024462 -583.915708321294 -0.148542296832 -584.050111331765 -0.134403010470 -581.248545347963 2.801565983801 -583.846781190130 -2.598235842167 -584.167446084656 -0.320664894526 -584.180016928700 -0.012570844043 -584.183360295539 -0.003343366840 -584.183795035659 -0.000434740120 -584.183798406167 -0.000003370508 -584.183955129308 -0.000156723141 -584.183955605893 -0.000000476585 -584.183955408567 0.000000197326 -584.183955694621 -0.000000286054 -584.183955706575 -0.000000011954 -584.183955707075 -0.000000000500 -584.183955707118 -0.000000000043 -584.183955707119 -0.000000000001 -584.183955707 18 5.809471870778e+02 -3.126310006947e+03 1.076324739529e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 939524096 MDV= 781572602 LenX= 781572602 LenY= 781536817 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= 17766 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210761. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.32D-15 1.00D-09 XBig12= 2.01D+02 7.70D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.32D-15 1.00D-09 XBig12= 4.36D+01 2.46D+00. 114 vectors produced by pass 2 Test12= 7.32D-15 1.00D-09 XBig12= 7.80D-02 3.37D-02. 114 vectors produced by pass 3 Test12= 7.32D-15 1.00D-09 XBig12= 2.01D-05 5.90D-04. 44 vectors produced by pass 4 Test12= 7.32D-15 1.00D-09 XBig12= 1.47D-09 3.70D-06. 3 vectors produced by pass 5 Test12= 7.32D-15 1.00D-09 XBig12= 6.04D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 503 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.891 10.922 167.503 5.091 -2.980 122.377 217.152 24.751 266.882 25.002 -7.467 220.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2123.600S Sat Dec 9 14:02:56 2017 -18.74310 -9.98268 -9.92214 -9.90902 -9.90731 -9.90529 -9.89802 -9.89477 -9.88798 -9.88659 -9.88532 -9.88481 -9.87874 -9.87756 -0.93627 -0.75174 -0.72924 -0.71107 -0.67796 -0.66525 -0.62267 -0.60892 -0.60343 -0.54870 -0.53366 -0.49424 -0.48901 -0.46918 -0.42293 -0.41994 -0.41432 -0.39738 -0.39602 -0.38904 -0.38462 -0.37206 -0.36267 -0.35525 -0.34943 -0.33777 -0.33266 -0.33067 -0.31861 -0.31583 -0.31375 -0.31103 -0.29999 -0.29739 -0.28517 -0.27728 -0.27089 -0.26943 -0.25847 -0.23191 -0.19364 -0.08891 0.01660 0.07320 0.07644 0.09073 0.09608 0.09782 0.10886 0.11353 0.11619 0.12525 0.13087 0.13488 0.14005 0.14050 0.15073 0.15241 0.15382 0.15677 0.16300 0.16783 0.17228 0.17532 0.18250 0.18440 0.18652 0.19359 0.20178 0.20552 0.21121 0.21488 0.22335 0.23593 0.24008 0.24185 0.24480 0.25645 0.26214 0.26553 0.26620 0.27306 0.28529 0.28951 0.30270 0.30773 0.31708 0.32871 0.33457 0.33838 0.34013 0.34784 0.35430 0.36564 0.37591 0.37712 0.39391 0.40672 0.41052 0.42847 0.43053 0.44035 0.44860 0.45816 0.46953 0.47156 0.47410 0.48838 0.51365 0.52289 0.54039 0.54604 0.56188 0.58025 0.58068 0.59364 0.63644 0.66925 0.69917 0.75910 0.77931 0.79760 0.81643 0.83381 0.86355 0.86820 0.88295 0.90988 0.93380 0.94904 0.95892 1.00000 1.01214 1.02173 1.03898 1.04528 1.05069 1.05538 1.06729 1.07078 1.08481 1.09866 1.10611 1.12800 1.13623 1.15813 1.16620 1.17831 1.21623 1.22081 1.24857 1.26970 1.28416 1.31207 1.32625 1.34634 1.37473 1.42965 1.49793 1.64437 22.36978 22.47942 22.51142 22.55162 22.60463 22.61622 22.63869 22.64357 22.66309 22.67360 22.68599 22.69572 22.72754 41.54041 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.236593 -0.392786 -0.043278 -0.414207 -0.363836 -0.025837 -0.501191 -0.742571 -0.716015 -0.713606 -0.077482 -0.314294 0.190466 -0.782337 0.214131 0.189932 0.204400 0.210038 0.202016 0.185689 0.190320 0.191623 0.208193 0.214966 0.212426 0.215869 0.218777 0.203720 0.216945 0.211788 0.211385 0.212976 0.206662 0.265671 0.224453 0.233498 0.234112 0.253978 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 C C C C C C C C C C C C C -0.236593 0.011277 0.161121 -0.002152 0.012173 0.165786 -0.078032 -0.095499 -0.083563 -0.082583 0.188188 -0.089841 0.190466 -0.060748 0.00000 9.51220730e-01 2.88792500e-01 9.37231356e-01 1.48890673e+02 1.09224036e+01 1.67502787e+02 5.09136156e+00 -2.98046283e+00 1.22377163e+02 -17.1216 -12.3098 -0.0003 0.0004 0.0005 4.6933 15.0795 31.8421 36.4202 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3352 31.6404 35.6942 57.6764 77.9030 92.8185 101.8732 111.6906 121.5646 137.4917 180.2427 195.0708 207.2497 234.9817 244.7848 260.3533 279.0284 294.6187 366.5557 372.0490 404.9896 420.8064 432.8351 460.1540 549.2004 565.4584 603.1355 727.1072 771.5287 797.8548 826.1811 832.8016 881.4222 916.4363 921.9938 928.8707 932.8508 947.9662 951.2431 978.5969 984.6117 1002.5576 1025.9682 1032.3833 1041.6879 1061.0204 1104.2251 1133.3911 1140.0949 1163.7676 1167.7301 1175.8258 1198.9358 1207.4162 1242.5905 1257.2441 1274.7529 1289.8499 1292.2655 1298.9970 1317.2686 1326.8788 1331.0181 1342.1483 1346.4824 1361.5869 1367.3978 1378.1873 1387.4292 1394.8675 1442.5619 1449.0829 1454.7975 1455.3714 1455.9686 1468.5781 1471.2532 1475.1589 1477.6739 1481.7702 1485.8289 1489.1921 1582.8017 1657.0964 2943.5489 2947.8490 2951.6381 2952.2049 2964.1247 2964.7443 2969.5491 2971.4575 2974.1299 2977.3512 2993.9474 3004.9428 3024.7728 3039.2915 3056.1461 3059.4189 3063.1136 3066.5929 3066.8516 3071.9259 3074.4934 3079.7796 3104.8491 3124.1642 4.2464 3.2816 2.6420 3.2569 3.6444 2.4054 1.0888 1.9667 2.8017 2.4484 2.5190 1.2014 2.2984 1.1115 1.1433 2.4996 2.7687 2.7761 2.2807 2.2292 2.6114 2.2927 2.4186 2.8919 2.5095 2.4749 3.7627 1.1344 2.4526 1.5465 1.8823 1.9380 2.5642 1.1949 1.8619 1.6226 1.8287 1.4199 1.7091 2.0045 1.6726 1.1780 1.8214 1.5695 1.7873 2.3797 1.9590 2.0968 2.2051 1.7726 1.6864 1.7536 1.7872 1.6086 1.3553 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