Gaussian 09 GINC-KIMIK2028 CBGUSER 000288700 EM64L-G09RevD.01 14-Apr-2018 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 132.1177 0 1 AuxInfo=1/0/N:11,10,5,6,9,8,2,3,4,7,1/E:(3,4)/CRV:6.3,8.3,9.3,10.3/rA:29CCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s3;s4s7;s7;s4;s9;s2;s2;s3;s5;s5;s5;s6;s6;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15752.inp" -scrdir="/scratch/" chk=000288700.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 000288700 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 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 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 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 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 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 2 3 5 6 4 12 13 7 14 8 10 15 16 17 18 19 20 8 9 21 11 22 23 24 25 26 27 28 29 1.5559 1.5159 1.5425 1.541 1.5044 1.1054 1.111 1.3449 1.084 1.3466 1.4942 1.0928 1.0944 1.0963 1.095 1.095 1.0939 1.4673 1.5075 1.0854 1.5286 1.1089 1.1092 1.0994 1.0983 1.0978 1.0948 1.0968 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 1 4 4 12 1 1 7 2 2 8 1 1 1 15 15 16 1 1 1 18 18 19 3 3 8 4 4 7 7 7 7 11 11 22 4 4 4 24 24 25 9 9 9 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 5 6 5 6 6 4 12 13 12 13 13 7 14 14 8 10 10 15 16 17 16 17 17 18 19 20 19 20 20 8 9 9 7 21 21 11 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 110.8772 109.6319 108.715 108.128 109.8222 109.6553 113.214 109.4155 109.4355 111.1627 107.7156 105.5917 122.0352 115.5953 122.3227 121.0688 116.1412 122.7617 111.7979 111.293 110.5848 107.7464 107.9352 107.2967 111.3425 111.2802 111.5939 107.2766 107.8513 107.2788 120.5735 122.2791 117.1474 120.4229 122.4634 117.1128 111.2184 110.4947 109.8602 109.7031 110.0339 105.3707 110.8225 111.5877 112.6572 107.2979 107.0642 107.1292 111.2854 111.1682 111.4363 107.819 107.8094 107.1276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 6 6 6 2 2 5 5 6 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 1 12 12 13 13 1 1 14 14 2 2 10 10 2 2 2 8 8 8 3 3 9 9 3 3 3 8 8 8 7 7 7 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 4 12 13 4 12 13 4 12 13 7 14 7 14 7 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 8 10 8 10 8 10 8 9 8 9 7 21 7 21 24 25 26 24 25 26 4 21 4 21 11 22 23 11 22 23 27 28 29 27 28 29 27 28 29 -38.7132 -163.3013 81.4484 80.6016 -43.9864 -159.2367 -159.5372 75.8747 -39.3755 27.2994 -155.1351 -92.9148 84.6508 147.4662 -34.9683 62.3469 -177.1093 -57.9497 -176.662 -56.1181 63.0414 -56.9377 63.6061 -177.2344 65.238 -175.1338 -55.3337 -56.2334 63.3948 -176.8051 -174.9154 -55.2872 64.5129 28.4021 -153.4836 152.0364 -29.8492 -92.735 85.3793 -1.7382 178.3239 -179.1399 0.9221 -2.1232 178.2462 179.8898 0.2592 69.2594 -50.252 -170.8095 -112.6612 127.8273 7.2698 -12.7006 166.9492 167.2405 -13.1097 -99.5124 22.5756 138.4169 80.5476 -157.3644 -41.5231 -179.8824 59.9162 -59.5111 57.5717 -62.6298 177.9429 -57.9125 -178.1139 62.4587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5081 LenP2D= 17589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.13D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00253 0.00280 0.00387 0.00572 0.00721 0.01139 0.01273 0.01454 0.01612 0.01915 0.02184 0.03773 0.04103 0.04726 0.04933 0.05430 0.05436 0.05457 0.05486 0.05492 0.05507 0.05533 0.05564 0.07082 0.07276 0.07295 0.09324 0.09588 0.10051 0.12834 0.13318 0.14460 0.15892 0.15967 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16032 0.16065 0.16245 0.16624 0.21232 0.21885 0.23352 0.24817 0.25057 0.26222 0.28288 0.28499 0.29454 0.29973 0.30917 0.32083 0.32544 0.32662 0.32754 0.33190 0.33602 0.33769 0.33853 0.33953 0.34068 0.34096 0.34168 0.34246 0.34265 0.34298 0.34355 0.34447 0.34836 0.35289 0.35509 0.37610 0.52967 0.55424 RFO step: Lambda=-1.63585278D-07. 1 2 3 0.00131487 0.00000136 0.00000000 0.00000156 0.00000092 0.00000092 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 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 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 2.94313 2.89317 2.94793 2.92832 2.88268 2.09565 2.10546 2.58747 2.07828 2.58559 2.85573 2.09372 2.08917 2.08756 2.08983 2.09111 2.09135 2.79452 2.87686 2.07642 2.93339 2.09113 2.09640 2.09549 2.09607 2.08644 2.08947 2.08801 2.08906 1.91248 1.91733 1.91180 1.88710 1.92846 1.90651 1.99176 1.90622 1.90329 1.92611 1.87964 1.85131 2.13352 2.04930 2.09737 2.07347 2.05288 2.15467 1.93082 1.93179 1.93105 1.88828 1.89350 1.88703 1.93746 1.93580 1.93588 1.88387 1.88753 1.88118 2.08329 2.13587 2.06371 2.12592 2.09084 2.06588 1.96999 1.91190 1.91449 1.90383 1.89705 1.86347 1.94011 1.93752 1.95498 1.85465 1.88645 1.88617 1.93597 1.93054 1.94441 1.89076 1.88106 1.87892 -0.74229 -2.90714 1.36014 1.32852 -0.83634 -2.85224 -2.86049 1.25784 -0.75806 0.53474 -2.68986 -1.55469 1.50390 2.64287 -0.58173 1.09971 -3.09063 -0.99919 -3.09710 -1.00425 1.08718 -0.99768 1.09517 -3.09658 1.07707 -3.11180 -1.02191 -1.03146 1.06284 -3.13045 -3.10533 -1.01102 1.07887 0.53328 -2.67648 2.68742 -0.52234 -1.58231 1.49112 -0.06190 3.05185 -3.11827 -0.00451 -0.03074 3.07489 -3.09993 0.00570 1.13762 -0.92289 -3.03314 -2.07558 2.14710 0.03685 -0.22557 2.95149 2.94271 -0.16341 -1.89675 0.22823 2.26828 1.21730 -2.94090 -0.90085 -3.11993 1.06474 -1.02443 1.03372 -1.06479 3.12922 -0.99193 -3.09045 1.10357 0.00005 0.00003 -0.00007 0.00003 -0.00001 0.00003 -0.00003 -0.00005 0.00004 0.00001 0.00004 0.00003 0.00003 0.00003 0.00001 0.00002 0.00004 0.00010 0.00006 0.00002 -0.00007 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00006 -0.00003 0.00001 0.00003 -0.00005 0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00023 0.00004 -0.00018 0.00003 -0.00014 -0.00006 0.00005 -0.00008 0.00000 -0.00006 0.00003 0.00001 0.00009 0.00010 0.00007 0.00008 0.00006 0.00021 0.00003 -0.00006 -0.00032 0.00007 0.00008 0.00005 0.00005 0.00010 0.00005 0.00011 0.00009 0.00004 0.00003 -0.00008 0.00017 -0.00024 0.00009 -0.00004 -0.00005 -0.00009 -0.00018 0.00040 -0.00003 0.00006 -0.00036 0.00032 0.00015 -0.00007 -0.00006 0.00005 0.00010 0.00004 0.00000 -0.00005 -0.00015 0.00005 0.00010 0.00000 -0.00007 -0.00003 -0.00005 0.00007 -0.00007 -0.00002 -0.00018 0.00033 -0.00013 0.00033 0.00003 -0.00039 0.00016 0.00008 -0.00024 -0.00004 0.00011 0.00011 0.00012 -0.00005 -0.00026 0.00002 0.00010 0.00012 -0.00010 -0.00009 -0.00005 0.00021 0.00051 0.00063 0.00046 0.00075 0.00087 0.00053 0.00083 0.00095 -0.00078 -0.00058 -0.00094 -0.00074 -0.00101 -0.00081 -0.00012 -0.00002 -0.00011 0.00005 0.00015 0.00005 -0.00009 0.00001 -0.00008 0.00028 0.00029 0.00029 0.00043 0.00044 0.00045 0.00032 0.00032 0.00033 0.00021 0.00040 -0.00002 0.00017 0.00007 0.00026 0.00093 0.00065 0.00076 0.00049 -0.00013 0.00045 -0.00033 0.00025 -0.00157 -0.00177 -0.00159 -0.00137 -0.00156 -0.00138 -0.00047 -0.00106 -0.00021 -0.00080 -0.00012 0.00033 -0.00017 -0.00039 0.00006 -0.00044 -0.00088 -0.00082 -0.00090 -0.00125 -0.00120 -0.00128 -0.00110 -0.00104 -0.00112 0.00004 0.00011 -0.00016 0.00007 0.00005 0.00013 -0.00017 -0.00006 0.00007 0.00004 0.00011 0.00006 0.00000 0.00000 -0.00005 -0.00002 0.00005 0.00008 0.00018 0.00006 -0.00005 -0.00009 0.00004 -0.00004 0.00002 -0.00006 0.00002 -0.00005 -0.00003 0.00001 0.00000 -0.00016 -0.00002 0.00001 0.00016 0.00008 -0.00002 -0.00021 0.00011 -0.00002 0.00004 0.00016 -0.00013 -0.00006 -0.00001 0.00001 -0.00001 0.00005 0.00011 0.00000 -0.00007 -0.00004 -0.00007 -0.00017 -0.00005 0.00005 0.00010 0.00006 0.00003 -0.00017 0.00028 -0.00010 0.00019 0.00000 -0.00019 0.00008 -0.00019 -0.00005 0.00015 0.00000 0.00001 0.00004 -0.00006 -0.00011 -0.00007 0.00013 0.00008 0.00006 0.00014 0.00001 -0.00007 -0.00006 -0.00009 0.00036 0.00017 0.00024 0.00035 0.00015 0.00023 0.00045 0.00025 0.00033 0.00009 -0.00033 0.00009 -0.00032 -0.00009 -0.00051 0.00134 0.00136 0.00135 0.00134 0.00136 0.00135 0.00143 0.00145 0.00144 0.00051 0.00048 0.00052 0.00059 0.00056 0.00060 0.00051 0.00048 0.00052 -0.00039 -0.00048 -0.00026 -0.00035 -0.00016 -0.00025 -0.00048 -0.00005 -0.00006 0.00037 0.00003 -0.00013 0.00013 -0.00003 -0.00159 -0.00149 -0.00147 -0.00169 -0.00159 -0.00157 0.00043 0.00058 0.00001 0.00017 -0.00035 -0.00024 -0.00037 0.00008 0.00018 0.00006 -0.00028 -0.00033 -0.00031 -0.00020 -0.00025 -0.00023 -0.00029 -0.00034 -0.00032 0.00027 0.00015 -0.00034 0.00011 -0.00009 0.00007 -0.00012 -0.00014 0.00008 -0.00003 0.00014 0.00007 0.00009 0.00010 0.00002 0.00006 0.00011 0.00029 0.00021 -0.00001 -0.00037 -0.00002 0.00012 0.00000 0.00007 0.00005 0.00007 0.00006 0.00006 0.00005 0.00003 -0.00024 0.00015 -0.00023 0.00025 0.00005 -0.00006 -0.00031 -0.00006 0.00038 0.00001 0.00022 -0.00049 0.00025 0.00014 -0.00006 -0.00007 0.00010 0.00022 0.00005 -0.00007 -0.00009 -0.00022 -0.00012 0.00005 0.00005 0.00002 0.00002 -0.00002 -0.00010 0.00021 -0.00011 0.00000 0.00033 -0.00032 0.00041 -0.00016 -0.00044 0.00031 0.00008 -0.00023 0.00000 0.00005 -0.00001 0.00005 0.00008 -0.00018 0.00007 0.00024 0.00013 -0.00017 -0.00015 -0.00015 0.00057 0.00067 0.00087 0.00081 0.00091 0.00110 0.00098 0.00108 0.00128 -0.00070 -0.00091 -0.00085 -0.00106 -0.00111 -0.00132 0.00122 0.00133 0.00123 0.00139 0.00151 0.00140 0.00134 0.00146 0.00135 0.00079 0.00077 0.00081 0.00102 0.00100 0.00105 0.00082 0.00080 0.00085 -0.00018 -0.00008 -0.00028 -0.00018 -0.00009 0.00001 0.00045 0.00060 0.00070 0.00086 -0.00010 0.00033 -0.00021 0.00022 -0.00316 -0.00326 -0.00306 -0.00305 -0.00315 -0.00295 -0.00004 -0.00048 -0.00020 -0.00063 -0.00047 0.00009 -0.00054 -0.00032 0.00024 -0.00038 -0.00116 -0.00115 -0.00122 -0.00145 -0.00144 -0.00151 -0.00139 -0.00138 -0.00145 2.94340 2.89332 2.94759 2.92843 2.88259 2.09572 2.10534 2.58733 2.07836 2.58556 2.85586 2.09379 2.08926 2.08766 2.08985 2.09118 2.09146 2.79481 2.87707 2.07641 2.93302 2.09111 2.09652 2.09550 2.09613 2.08649 2.08953 2.08807 2.08913 1.91254 1.91736 1.91156 1.88725 1.92823 1.90676 1.99180 1.90616 1.90299 1.92604 1.88003 1.85131 2.13374 2.04881 2.09763 2.07360 2.05283 2.15460 1.93092 1.93201 1.93109 1.88821 1.89342 1.88681 1.93733 1.93585 1.93593 1.88389 1.88756 1.88117 2.08319 2.13608 2.06359 2.12593 2.09117 2.06556 1.97040 1.91174 1.91405 1.90415 1.89713 1.86324 1.94011 1.93757 1.95497 1.85470 1.88653 1.88599 1.93604 1.93078 1.94454 1.89059 1.88091 1.87878 -0.74171 -2.90647 1.36101 1.32932 -0.83543 -2.85114 -2.85951 1.25892 -0.75679 0.53404 -2.69077 -1.55554 1.50283 2.64176 -0.58305 1.10093 -3.08929 -0.99796 -3.09571 -1.00274 1.08858 -0.99634 1.09663 -3.09523 1.07786 -3.11104 -1.02110 -1.03044 1.06384 -3.12941 -3.10450 -1.01022 1.07972 0.53310 -2.67656 2.68714 -0.52252 -1.58240 1.49112 -0.06146 3.05245 -3.11757 -0.00366 -0.03084 3.07522 -3.10014 0.00592 1.13445 -0.92615 -3.03619 -2.07863 2.14395 0.03391 -0.22561 2.95102 2.94252 -0.16404 -1.89722 0.22832 2.26774 1.21698 -2.94066 -0.90123 -3.12109 1.06359 -1.02565 1.03227 -1.06624 3.12772 -0.99332 -3.09183 1.10212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000021 0.005526 0.001315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.526956e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 2 3 5 6 4 12 13 7 14 8 10 15 16 17 18 19 20 8 9 21 11 22 23 24 25 26 27 28 29 1.5574 1.531 1.56 1.5496 1.5255 1.109 1.1142 1.3692 1.0998 1.3682 1.5112 1.108 1.1055 1.1047 1.1059 1.1066 1.1067 1.4788 1.5224 1.0988 1.5523 1.1066 1.1094 1.1089 1.1092 1.1041 1.1057 1.1049 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 5 1 1 1 4 4 12 1 1 7 2 2 8 1 1 1 15 15 16 1 1 1 18 18 19 3 3 8 4 4 7 7 7 7 11 11 22 4 4 4 24 24 25 9 9 9 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 5 6 5 6 6 4 12 13 12 13 13 7 14 14 8 10 10 15 16 17 16 17 17 18 19 20 19 20 20 8 9 9 7 21 21 11 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 109.5773 109.8551 109.5379 108.123 110.4929 109.2351 114.1193 109.2186 109.0507 110.3578 107.6957 106.072 122.2416 117.4164 120.1706 118.8008 117.6216 123.4536 110.6276 110.6835 110.6408 108.1907 108.4898 108.1189 111.0081 110.9132 110.9179 107.9376 108.1478 107.7839 119.3636 122.3762 118.2417 121.8064 119.7963 118.3662 112.8723 109.5441 109.6919 109.0817 108.693 106.7692 111.1604 111.0116 112.0121 106.2635 108.0855 108.0694 110.9229 110.6116 111.4064 108.3327 107.7767 107.6545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 5 5 5 6 6 6 2 2 5 5 6 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 1 12 12 13 13 1 1 14 14 2 2 10 10 2 2 2 8 8 8 3 3 9 9 3 3 3 8 8 8 7 7 7 22 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 4 12 13 4 12 13 4 12 13 7 14 7 14 7 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 8 10 8 10 8 10 8 9 8 9 7 21 7 21 24 25 26 24 25 26 4 21 4 21 11 22 23 11 22 23 27 28 29 27 28 29 27 28 -42.53 -166.5671 77.9304 76.1184 -47.9187 -163.4213 -163.8941 72.0688 -43.4338 30.6383 -154.1174 -89.0774 86.167 151.4251 -33.3305 63.0087 -177.0798 -57.2496 -177.4507 -57.5392 62.291 -57.1628 62.7487 -177.4211 61.7118 -178.2932 -58.5513 -59.0986 60.8964 -179.3616 -177.9222 -57.9272 61.8147 30.5546 -153.3512 153.9778 -29.9279 -90.6596 85.4346 -3.5468 174.8581 -178.6636 -0.2586 -1.7611 176.1783 -177.6129 0.3265 65.1806 -52.8776 -173.7859 -118.9219 123.0199 2.1116 -12.924 169.1081 168.6051 -9.3627 -108.6759 13.0769 129.963 69.7461 -168.5011 -51.6149 -178.759 61.0052 -58.6955 59.2277 -61.0081 179.2912 -56.8336 -177.0695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.1177 AuxInfo=1/0/N:11,10,5,6,9,8,2,3,4,7,1/E:(3,4)/CRV:6.3,8.3,9.3,10.3/rA:29CCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s3;s4s7;s7;s4;s9;s2;s2;s3;s5;s5;s5;s6;s6;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.555911 0.000000 1.515877 2.529777 0.000000 2.555274 1.504420 2.844816 0.000000 1.542469 2.532333 2.476310 3.237262 0.000000 1.540972 2.516755 2.501343 3.848403 2.520476 0.000000 2.503868 2.866485 1.344875 2.442811 3.310330 3.709514 0.000000 2.895611 2.483483 2.443141 1.346630 3.568249 4.277224 1.467260 0.000000 3.908492 4.350551 2.499340 3.772919 4.615583 4.941351 1.507504 2.538487 0.000000 3.870748 2.544908 4.334478 1.494167 4.308841 5.057938 3.841684 2.494718 5.024033 0.000000 4.709472 5.255402 3.403140 4.528489 4.959761 5.890768 2.505402 3.252394 1.528561 5.634561 0.000000 2.187749 1.105410 3.462782 2.164707 2.641856 2.884466 3.877881 3.353428 5.378979 2.650675 6.155565 0.000000 2.192193 1.111046 2.956809 2.124840 3.468045 2.592372 3.288021 3.000960 4.643698 2.990756 5.781760 1.765380 0.000000 2.211949 3.477486 1.084002 3.926297 2.984835 2.649191 2.131369 3.447066 2.753046 5.416802 3.580409 4.347939 3.779203 0.000000 2.196676 2.811204 3.446700 3.716670 1.092835 2.759165 4.289791 4.344598 5.659118 4.523159 6.024084 2.476181 3.698863 3.943212 0.000000 2.191544 3.498093 2.700516 4.176712 1.094381 2.805855 3.676493 4.262345 4.751836 5.335368 4.945012 3.692235 4.331330 2.816150 1.766646 0.000000 2.184041 2.758681 2.746998 2.933109 1.096255 3.481135 3.144617 3.134979 4.382839 3.862573 4.487173 2.887158 3.828502 3.421832 1.770285 1.764326 0.000000 2.191283 2.810706 2.734372 4.060257 3.484926 1.094969 3.803032 4.417454 4.898554 5.272617 6.063425 3.360599 2.453013 2.811902 3.795615 3.786303 4.339221 0.000000 2.190524 3.485833 2.790307 4.704690 2.738782 1.094996 4.123568 4.940914 5.171770 5.985180 5.986734 3.839001 3.657510 2.530076 3.036658 2.577528 3.768113 1.763557 0.000000 2.193605 2.732806 3.464726 4.210130 2.817148 1.093886 4.589387 4.910657 5.917333 5.183870 6.827537 2.677037 2.781855 3.714425 2.612972 3.230545 3.804815 1.769150 1.762710 0.000000 3.962000 3.489830 3.384563 2.135596 4.484519 5.359140 2.186943 1.085448 2.688824 2.758934 3.108728 4.265924 3.961552 4.300800 5.257965 5.133215 3.875440 5.472363 5.992499 5.990191 0.000000 4.155909 4.833088 2.650189 4.544224 4.963476 4.888160 2.161652 3.444893 1.108881 5.891699 2.170031 5.887851 4.992888 2.475607 6.013587 4.927098 4.940605 4.727310 4.954321 5.943316 3.744421 0.000000 4.598187 4.723168 3.305928 3.945266 5.449365 5.611923 2.153866 2.697308 1.109237 5.007683 2.174535 5.773138 4.856149 3.668787 6.438847 5.718727 5.172484 5.420161 5.975908 6.546016 2.558344 1.764110 0.000000 4.097081 2.896268 4.777012 2.146913 4.157728 5.295584 4.437957 3.172797 5.686120 1.099448 6.104157 2.629502 3.562644 5.841075 4.180496 5.203554 3.618536 5.701890 6.168054 5.275931 3.445542 6.567003 5.811877 0.000000 4.281941 2.768093 4.878900 2.155573 4.916724 5.212638 4.504867 3.262685 5.700788 1.098341 6.495084 2.743836 2.843721 5.930929 5.001368 5.974793 4.661316 5.282545 6.234356 5.209372 3.592612 6.475153 5.592207 1.770101 0.000000 4.700369 3.493868 4.887353 2.168254 5.114710 5.971784 4.114435 2.651940 5.039005 1.097765 5.521520 3.727861 3.882938 5.958875 5.440074 6.076748 4.520562 6.130847 6.858857 6.197707 2.460998 6.006340 4.847991 1.766977 1.766826 0.000000 5.726224 6.281897 4.344396 5.528997 6.014937 6.820305 3.462892 4.213388 2.179488 6.588888 1.094829 7.214283 6.730894 4.370166 7.088764 5.924987 5.564690 6.911323 6.855417 7.798998 3.936392 2.505531 2.512936 7.105531 7.423178 6.378218 0.000000 4.502280 5.314851 3.275561 4.808244 4.494465 5.623938 2.771631 3.684645 2.179485 5.993216 1.096762 6.131361 5.951726 3.275385 5.562467 4.275976 4.068654 5.946220 5.554549 6.548015 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0.91507 0.18840 0.08445 0.23725 1.17437 0.81392 0.74486 0.55013 0.89267 0.93313 0.78764 0.08100 0.21587 0.27853 1.17441 0.81397 0.75681 0.34879 0.92947 0.88621 0.75591 -0.16108 -0.13703 0.15085 1.17425 0.81423 0.72695 0.69144 0.92105 0.92651 0.86927 0.23100 0.24908 0.14089 1.17424 0.81424 0.72680 0.70886 0.90793 0.90016 0.90985 0.21293 0.19509 0.21813 1.17438 0.81395 0.75544 0.37249 0.90935 0.91455 0.77336 -0.16935 -0.19347 0.16302 1.17432 0.81392 0.74496 0.56761 0.93716 0.90457 0.80177 0.16348 0.21459 0.27298 1.17424 0.81420 0.72222 0.68137 0.87326 0.92830 0.88193 0.10891 0.23001 0.13521 1.17418 0.81427 0.72534 0.73028 0.93143 0.89483 0.92014 0.26486 0.17031 0.23080 1.17424 0.81436 0.72861 0.66605 0.90902 0.92605 0.88181 0.20185 0.24320 0.15120 0.51344 0.27620 0.50919 0.26855 0.52268 0.23051 0.51677 0.27491 0.51597 0.26679 0.51418 0.24978 0.51526 0.25989 0.51603 0.27237 0.51651 0.26886 0.52193 0.23471 0.51398 0.27715 0.51317 0.28259 0.51083 0.26188 0.51226 0.26255 0.51405 0.25404 0.51591 0.26589 0.51369 0.25955 0.51569 0.26154 -0.3925 0.2902 0.0764 0.4941 -66.2947 -66.7611 -71.4334 -0.6408 -0.3687 0.6381 1.8684 1.4020 -3.2704 -0.6408 -0.3687 0.6381 1.6270 6.7513 -6.6892 2.9166 5.6317 -3.3796 -1.3204 2.5292 -0.4934 1.1933 -1491.9495 -975.6927 -325.2651 -9.2923 -24.4170 -6.9424 -16.2946 -6.8867 -14.1179 -418.3441 -308.4608 -222.6632 -5.3717 -3.2238 -6.5166 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 0 132.1177 AuxInfo=1/0/N:11,10,5,6,9,8,2,3,4,7,1/E:(3,4)/CRV:6.3,8.3,9.3,10.3/rA:29CCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s3;s4s7;s7;s4;s9;s2;s2;s3;s5;s5;s5;s6;s6;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557436 0.000000 1.530999 2.523391 0.000000 2.587331 1.525451 2.883704 0.000000 1.559979 2.551374 2.502661 3.233965 0.000000 1.549601 2.537932 2.531078 3.906755 2.535264 0.000000 2.540758 2.883933 1.369230 2.488315 3.320907 3.776632 0.000000 2.912234 2.492014 2.459137 1.368236 3.542312 4.327856 1.478794 0.000000 3.956451 4.388146 2.534713 3.838784 4.621443 5.028338 1.522369 2.575850 0.000000 3.925495 2.597737 4.392804 1.511185 4.337951 5.129867 3.901269 2.536807 5.101701 0.000000 4.834346 5.312472 3.551801 4.547766 5.046076 6.065241 2.562069 3.230470 1.552282 5.632938 0.000000 2.189176 1.108973 3.470929 2.175736 2.683990 2.871358 3.909623 3.371349 5.427632 2.698647 6.229058 0.000000 2.190829 1.114159 2.911949 2.145128 3.497278 2.637895 3.269503 2.993406 4.650127 3.044851 5.804817 1.776315 0.000000 2.259218 3.497696 1.099781 3.981509 3.053090 2.710708 2.144276 3.467304 2.757565 5.491324 3.753454 4.384237 3.756708 0.000000 2.208819 2.826488 3.477782 3.700967 1.107950 2.761542 4.310540 4.321481 5.679506 4.533510 6.113639 2.506210 3.740780 4.022049 0.000000 2.207724 3.519849 2.731351 4.190645 1.105540 2.807302 3.692269 4.249237 4.755165 5.380010 5.068183 3.734782 4.356458 2.887198 1.792915 0.000000 2.206539 2.778186 2.769594 2.907675 1.104687 3.504625 3.131511 3.078465 4.357571 3.877648 4.516992 2.948885 3.846911 3.479060 1.795604 1.789457 0.000000 2.202946 2.805279 2.786100 4.125135 3.510834 1.105890 3.904834 4.496718 5.042229 5.335854 6.285455 3.301272 2.451504 2.895381 3.796497 3.813217 4.372160 0.000000 2.202255 3.512014 2.799356 4.757076 2.768638 1.106570 4.161512 4.970512 5.217126 6.059297 6.155095 3.855725 3.695898 2.565417 3.076432 2.584638 3.800420 1.789210 0.000000 2.202409 2.778269 3.499160 4.269830 2.800840 1.106696 4.660620 4.963791 6.008786 5.258047 6.982299 2.670964 2.897280 3.782248 2.568436 3.195249 3.802617 1.791695 1.788113 0.000000 3.995919 3.501107 3.430111 2.138587 4.473058 5.425353 2.222198 1.098793 2.753111 2.764444 3.056140 4.284322 3.951778 4.348559 5.241904 5.140723 3.830348 5.568984 6.041731 6.052232 0.000000 4.169577 4.872589 2.640072 4.622246 4.897319 4.960371 2.160845 3.488164 1.106581 5.988979 2.181101 5.925248 5.035361 2.406099 5.971830 4.830075 4.837963 4.899311 4.958087 6.022985 3.821059 0.000000 4.631215 4.764954 3.300508 4.055083 5.469730 5.661352 2.164826 2.799495 1.109367 5.146545 2.178095 5.832545 4.842460 3.605031 6.473914 5.727835 5.186232 5.503655 5.975292 6.618940 2.722794 1.778647 0.000000 4.147789 2.929246 4.863471 2.173275 4.201097 5.327539 4.543183 3.258911 5.815526 1.108887 6.188376 2.643066 3.586202 5.947643 4.179471 5.269294 3.683963 5.714847 6.220348 5.280435 3.521778 6.684216 6.006578 0.000000 4.350790 2.837934 4.919900 2.171636 4.988143 5.308402 4.536217 3.279618 5.743942 1.109190 6.466774 2.828912 2.910501 5.988791 5.071623 6.054809 4.717152 5.344740 6.334140 5.336552 3.561737 6.561647 5.666834 1.774500 0.000000 4.741450 3.543175 4.933579 2.180235 5.101118 6.044956 4.157267 2.682150 5.102126 1.104098 5.452216 3.773152 3.949798 6.016015 5.411524 6.077387 4.475499 6.218343 6.922132 6.272682 2.446310 6.098294 5.007050 1.791316 1.791379 0.000000 5.848739 6.343785 4.479841 5.565207 6.103354 6.993507 3.518033 4.215884 2.204088 6.605710 1.105697 7.293383 6.754342 4.520985 7.183696 6.045825 5.602386 7.136149 7.017847 7.957451 3.919881 2.527079 2.507155 7.210398 7.403153 6.335221 0.000000 4.657153 5.385030 3.474175 4.807729 4.584929 5.848546 2.836656 3.632583 2.199550 5.960524 1.104925 6.212514 6.010188 3.540935 5.654655 4.418625 4.070410 6.230476 5.788711 6.735744 3.661197 2.533506 3.101589 6.353971 6.859383 5.905193 1.792196 0.000000 5.059351 5.269386 3.991329 4.242768 5.169630 6.443383 2.831289 2.957274 2.210047 5.087447 1.105484 6.102108 5.836572 4.442416 6.158424 5.366645 4.450841 6.710254 6.672569 7.259761 2.470520 3.110685 2.555670 5.606580 5.987136 4.743528 1.786347 1.784333 0.000000 1.2835158 0.8679048 0.6131547 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5073 LenP2D= 17522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.20D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -429.013538247550 -429.120841949690 -0.107303702140 -429.327709539412 -0.206867589722 -429.323628651278 0.004080888134 -429.332465797819 -0.008837146542 -429.332761828357 -0.000296030538 -429.332766625826 -0.000004797469 -429.332767482120 -0.000000856294 -429.332893985679 -0.000126503560 -429.332894208871 -0.000000223192 -429.332894189550 0.000000019321 -429.332894229353 -0.000000039803 -429.332894233574 -0.000000004221 -429.332894233710 -0.000000000136 -429.332894233714 -0.000000000003 -429.332894233710 0.000000000003 -429.332894234 16 4.274298455317e+02 -2.256129896183e+03 7.689969015879e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54424782e-01 1.14167516e-01 3.00448241e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 -0.008658678 0.000590266 -0.002444268 0.001638196 -0.008521502 -0.003623881 -0.015917433 -0.006517632 -0.001143416 -0.012901099 0.013752605 0.004431724 0.003192074 0.000994242 0.002904724 0.001270780 -0.001230276 0.000601291 0.014414001 0.008918739 -0.007640275 0.009349062 -0.012439736 0.000908623 0.002731167 -0.003900078 -0.009250250 0.001931074 0.008218985 0.001333772 0.005626085 0.000209838 0.004139208 -0.000985458 0.000773796 0.001630899 -0.000264338 -0.000427138 -0.001931091 0.005985305 -0.008618889 -0.002463642 -0.009853565 0.000691407 0.001227732 0.002701072 -0.007125106 0.001017947 0.003076292 0.004411514 0.003018546 0.001477808 0.001820369 -0.006801583 0.002220080 -0.007322589 0.002529818 -0.008082519 0.001989031 0.002049009 0.003322443 0.008380258 0.000713225 -0.000946390 -0.000175981 0.002062490 0.000300149 0.000880628 0.001343764 -0.004940545 0.000255472 0.004313984 -0.005533910 0.001281596 -0.003808402 0.004244879 0.002364736 0.000329566 0.007472413 -0.000296817 -0.000887006 -0.002279090 -0.004376892 0.002335014 -0.000589855 0.005419154 0.003102481 0.015917433 0.005386056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -429.337899494746 -429.337988932199 -0.000089437453 -429.337988785538 0.000000146662 -429.338103376213 -0.000114590676 -429.338103276717 0.000000099496 -429.338103524229 -0.000000247511 -429.338103626340 -0.000000102111 -429.338103627376 -0.000000001036 -429.338103627711 -0.000000000335 -429.338103627750 -0.000000000039 -429.338103627749 0.000000000001 -429.338103628 11 4.268930816004e+02 -2.242680804731e+03 7.625964889345e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O 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 -9.908465 -9.902487 -9.894524 -9.889203 -9.889143 -9.886908 -9.883451 -9.880370 -9.878529 -9.876573 -9.873150 -0.765604 -0.710227 -0.702026 -0.648432 -0.613295 -0.606577 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.17438 0.81403 0.72721 0.49421 0.86102 0.85417 0.85327 0.02875 -0.04966 -0.04936 1.17429 0.81409 0.72161 0.69906 0.89118 0.86442 0.91165 0.18677 0.08057 0.23365 1.17443 0.81395 0.74507 0.57297 0.88629 0.91853 0.77909 0.07760 0.20923 0.28191 1.17446 0.81400 0.75544 0.38065 0.91766 0.87482 0.75216 -0.14825 -0.12194 0.15327 1.17429 0.81426 0.72507 0.70369 0.91382 0.92099 0.86005 0.22739 0.24351 0.14148 1.17428 0.81426 0.72510 0.71779 0.89968 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0.204447 0.218342 0.231851 0.201122 0.212267 0.235777 0.219086 0.208563 0.208333 0.228261 0.207429 0.203388 0.224741 0.223365 0.229468 0.214730 0.223423 0.219348 0.00000 -1.45377770e-01 1.28102993e-01 2.31931221e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3695 0.3256 0.0590 0.4960 -66.1860 -66.6740 -71.8427 -0.8083 -0.3620 0.6561 2.0482 1.5602 -3.6085 -0.8083 -0.3620 0.6561 3.2633 8.5609 -6.6851 2.8657 6.0717 -2.9114 -1.1884 3.1432 -0.3950 1.1903 -1535.4597 -988.7955 -330.7761 -21.4573 -31.3306 -18.6088 -24.8583 -10.4583 -26.5367 -428.6865 -318.0066 -226.4757 -8.9503 -4.5853 -10.1563 0 -429.3381036 2.834E-9 4.815E-5 1.5228028,1.1599991,-2.6828019,-0.6009494,-0.2691622,0.4877959 C01 [X(C11H18)] -0.1453778 0.128103 0.0231931 @ -0.000028045 -0.000074704 0.000129032 0.000016812 0.000090212 -0.000052075 0.000065215 0.000126680 -0.000015445 0.000009806 -0.000063267 0.000004337 0.000011240 0.000026034 -0.000137736 0.000006032 0.000004252 -0.000050641 -0.000028244 -0.000159630 -0.000059684 -0.000070792 0.000105699 0.000004818 0.000130520 -0.000027851 0.000121518 -0.000010032 0.000031935 0.000024871 -0.000070305 -0.000020681 -0.000113495 -0.000020159 0.000008575 0.000026220 -0.000009434 -0.000028329 0.000036416 -0.000026074 -0.000051848 0.000018306 -0.000027714 0.000001578 0.000017759 0.000012893 -0.000019075 0.000031297 0.000017425 0.000016558 0.000027221 0.000004572 0.000014418 -0.000003331 -0.000004582 -0.000015786 0.000012283 -0.000040661 0.000012121 0.000012699 0.000042004 -0.000017993 -0.000003029 -0.000020631 0.000015494 -0.000027088 -0.000017904 0.000021433 -0.000025276 -0.000011177 -0.000004576 -0.000000303 0.000009921 0.000018651 -0.000020047 0.000020617 0.000003931 0.000006272 0.000024682 -0.000016762 0.000001398 0.000005780 -0.000009195 0.000024366 0.000008233 0.000012125 0.000009336 132.1177 AuxInfo=1/0/N:11,10,5,6,9,8,2,3,4,7,1/E:(3,4)/CRV:6.3,8.3,9.3,10.3/rA:29CCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s3;s4s7;s7;s4;s9;s2;s2;s3;s5;s5;s5;s6;s6;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000288700 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:11,10,5,6,9,8,2,3,4,7,1/E:(3,4)/CRV:6.3,8.3,9.3,10.3/rA:29CCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s3;s4s7;s7;s4;s9;s2;s2;s3;s5;s5;s5;s6;s6;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16231.inp" -scrdir="/scratch/" chk=000288700-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 000288700 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 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 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 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 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| 0.000285 0.000084 0.026794 0.009502 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.930291e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 623.8531485416 146 336 146 42 42 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 29 29 29 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 0 132.1177 AuxInfo=1/0/N:11,10,5,6,9,8,2,3,4,7,1/E:(3,4)/CRV:6.3,8.3,9.3,10.3/rA:29CCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s3;s4s7;s7;s4;s9;s2;s2;s3;s5;s5;s5;s6;s6;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557436 0.000000 1.530999 2.523391 0.000000 2.587331 1.525451 2.883705 0.000000 1.559980 2.551373 2.502661 3.233965 0.000000 1.549601 2.537932 2.531077 3.906756 2.535264 0.000000 2.540758 2.883932 1.369231 2.488314 3.320907 3.776632 0.000000 2.912235 2.492013 2.459137 1.368236 3.542312 4.327856 1.478794 0.000000 3.956451 4.388146 2.534713 3.838784 4.621443 5.028338 1.522369 2.575850 0.000000 3.925496 2.597737 4.392804 1.511185 4.337951 5.129867 3.901268 2.536807 5.101700 0.000000 4.834346 5.312471 3.551801 4.547765 5.046076 6.065241 2.562069 3.230469 1.552282 5.632937 0.000000 2.189176 1.108973 3.470929 2.175737 2.683990 2.871358 3.909623 3.371350 5.427632 2.698647 6.229058 0.000000 2.190829 1.114160 2.911949 2.145129 3.497278 2.637895 3.269503 2.993406 4.650126 3.044851 5.804817 1.776315 0.000000 2.259218 3.497695 1.099780 3.981509 3.053090 2.710707 2.144276 3.467303 2.757564 5.491323 3.753454 4.384236 3.756707 0.000000 2.208819 2.826488 3.477783 3.700967 1.107951 2.761543 4.310540 4.321481 5.679506 4.533510 6.113639 2.506210 3.740781 4.022049 0.000000 2.207723 3.519848 2.731351 4.190645 1.105539 2.807302 3.692269 4.249237 4.755165 5.380010 5.068183 3.734781 4.356458 2.887197 1.792915 0.000000 2.206540 2.778186 2.769593 2.907675 1.104687 3.504625 3.131510 3.078465 4.357571 3.877648 4.516992 2.948885 3.846911 3.479059 1.795605 1.789457 0.000000 2.202945 2.805279 2.786100 4.125136 3.510833 1.105889 3.904835 4.496718 5.042229 5.335854 6.285455 3.301272 2.451504 2.895381 3.796497 3.813217 4.372160 0.000000 2.202255 3.512015 2.799356 4.757077 2.768638 1.106570 4.161513 4.970512 5.217126 6.059297 6.155095 3.855725 3.695899 2.565417 3.076433 2.584637 3.800420 1.789210 0.000000 2.202409 2.778268 3.499160 4.269830 2.800840 1.106696 4.660620 4.963791 6.008786 5.258046 6.982299 2.670963 2.897280 3.782247 2.568436 3.195249 3.802617 1.791695 1.788114 0.000000 3.995919 3.501106 3.430112 2.138586 4.473058 5.425352 2.222198 1.098792 2.753111 2.764443 3.056139 4.284322 3.951777 4.348559 5.241904 5.140723 3.830347 5.568983 6.041731 6.052231 0.000000 4.169577 4.872589 2.640073 4.622247 4.897320 4.960371 2.160845 3.488163 1.106580 5.988979 2.181101 5.925248 5.035361 2.406099 5.971830 4.830075 4.837963 4.899312 4.958088 6.022985 3.821059 0.000000 4.631215 4.764954 3.300509 4.055083 5.469730 5.661352 2.164827 2.799494 1.109367 5.146544 2.178095 5.832545 4.842460 3.605031 6.473915 5.727834 5.186231 5.503655 5.975293 6.618940 2.722794 1.778647 0.000000 4.147789 2.929246 4.863471 2.173275 4.201097 5.327540 4.543183 3.258912 5.815527 1.108889 6.188376 2.643065 3.586202 5.947642 4.179471 5.269294 3.683963 5.714847 6.220348 5.280434 3.521779 6.684217 6.006578 0.000000 4.350791 2.837935 4.919900 2.171636 4.988143 5.308402 4.536217 3.279618 5.743942 1.109191 6.466774 2.828912 2.910501 5.988790 5.071623 6.054809 4.717152 5.344740 6.334140 5.336552 3.561737 6.561647 5.666834 1.774501 0.000000 4.741450 3.543175 4.933579 2.180234 5.101118 6.044955 4.157266 2.682150 5.102125 1.104098 5.452216 3.773152 3.949798 6.016015 5.411524 6.077386 4.475498 6.218343 6.922132 6.272681 2.446309 6.098293 5.007050 1.791316 1.791379 0.000000 5.848739 6.343784 4.479841 5.565207 6.103354 6.993506 3.518032 4.215883 2.204088 6.605710 1.105697 7.293382 6.754342 4.520985 7.183696 6.045825 5.602385 7.136149 7.017847 7.957450 3.919881 2.527079 2.507154 7.210398 7.403152 6.335220 0.000000 4.657154 5.385030 3.474176 4.807729 4.584929 5.848546 2.836656 3.632583 2.199550 5.960524 1.104925 6.212514 6.010188 3.540936 5.654656 4.418626 4.070410 6.230477 5.788712 6.735744 3.661197 2.533506 3.101589 6.353971 6.859383 5.905193 1.792196 0.000000 5.059351 5.269386 3.991330 4.242768 5.169630 6.443383 2.831289 2.957274 2.210047 5.087447 1.105484 6.102108 5.836572 4.442416 6.158425 5.366645 4.450841 6.710254 6.672569 7.259761 2.470520 3.110685 2.555669 5.606581 5.987136 4.743527 1.786347 1.784332 0.000000 C11H18 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 0 132.1177 AuxInfo=1/0/N:11,10,5,6,9,8,2,3,4,7,1/E:(3,4)/CRV:6.3,8.3,9.3,10.3/rA:29CCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s3;s4s7;s7;s4;s9;s2;s2;s3;s5;s5;s5;s6;s6;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2835157 0.8679049 0.6131548 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= 5253 NPrTT= 25936 LenC2= 5073 LenP2D= 17522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.20D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -429.038466161345 -429.137572754091 -0.099106592746 -429.330924733221 -0.193351979130 -429.325835016070 0.005089717150 -429.337913535468 -0.012078519397 -429.338229164456 -0.000315628989 -429.338233735019 -0.000004570563 -429.338236162185 -0.000002427166 -429.338115702494 0.000120459691 -429.338115951279 -0.000000248785 -429.338115917447 0.000000033832 -429.338115969889 -0.000000052442 -429.338115973950 -0.000000004060 -429.338115973964 -0.000000000015 -429.338115973968 -0.000000000004 -429.338115973971 -0.000000000004 -429.338115974 16 4.268929474591e+02 -2.242680700423e+03 7.625964884487e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179152. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.85D-15 1.11D-09 XBig12= 2.14D+02 1.09D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.85D-15 1.11D-09 XBig12= 7.05D+01 2.36D+00. 87 vectors produced by pass 2 Test12= 4.85D-15 1.11D-09 XBig12= 1.39D-01 3.91D-02. 87 vectors produced by pass 3 Test12= 4.85D-15 1.11D-09 XBig12= 2.86D-05 5.71D-04. 34 vectors produced by pass 4 Test12= 4.85D-15 1.11D-09 XBig12= 1.12D-09 3.03D-06. 3 vectors produced by pass 5 Test12= 4.85D-15 1.11D-09 XBig12= 2.82D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 385 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.812 -1.175 127.981 -1.161 2.010 89.502 226.008 -4.221 227.966 -4.224 4.674 143.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1205.200S 2018-04-14T07:23:59.000+02:00 -9.90848 -9.90249 -9.89451 -9.88920 -9.88915 -9.88690 -9.88345 -9.88037 -9.87853 -9.87658 -9.87316 -0.76561 -0.71023 -0.70202 -0.64843 -0.61329 -0.60658 -0.59768 -0.55717 -0.49618 -0.49137 -0.43171 -0.41279 -0.40648 -0.38296 -0.37516 -0.37294 -0.35593 -0.35309 -0.34939 -0.33572 -0.32825 -0.32101 -0.31647 -0.30763 -0.30346 -0.28684 -0.28452 -0.26340 -0.25781 -0.24318 -0.16789 -0.04288 0.04787 0.08355 0.09560 0.10443 0.11211 0.12108 0.12635 0.13340 0.13692 0.14862 0.15116 0.15905 0.16237 0.16679 0.17260 0.17416 0.18095 0.18191 0.18792 0.19142 0.19718 0.20976 0.21519 0.21805 0.23040 0.23200 0.24574 0.25639 0.26666 0.27052 0.27828 0.28061 0.29643 0.30916 0.31809 0.32488 0.33460 0.34518 0.36110 0.36373 0.38074 0.38776 0.40352 0.41252 0.42125 0.43990 0.45132 0.46820 0.47320 0.48160 0.49120 0.51609 0.53389 0.54756 0.55380 0.58189 0.59819 0.60647 0.63571 0.67417 0.69135 0.74143 0.82022 0.84364 0.85781 0.89714 0.90395 0.96123 0.96429 0.97163 0.99469 1.02279 1.04007 1.06541 1.08021 1.08881 1.09625 1.10143 1.10912 1.12187 1.13442 1.14098 1.15918 1.16952 1.19393 1.25399 1.28088 1.29601 1.33758 1.34138 1.38747 1.46144 22.38644 22.54000 22.56336 22.60147 22.63691 22.65272 22.66602 22.67275 22.69621 22.75269 22.79126 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 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 0.291423 -0.577235 -0.458862 0.447704 -0.724444 -0.748001 0.485047 -0.563094 -0.541193 -0.840883 -0.684340 0.204439 0.218373 0.231809 0.201146 0.212285 0.235787 0.219084 0.208568 0.208336 0.228235 0.207419 0.203375 0.224725 0.223348 0.229474 0.214724 0.223414 0.219337 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C 0.291423 -0.154424 -0.227053 0.447704 -0.075226 -0.112013 0.485047 -0.334860 -0.130399 -0.163335 -0.026865 0.00000 -1.37993567e-01 1.36903505e-01 1.63286915e-02 1.36812419e+02 -1.17546778e+00 1.27981098e+02 -1.16146574e+00 2.00996918e+00 8.95015917e+01 -4.8695 -0.0005 -0.0002 0.0007 9.7027 11.9221 61.8607 96.4877 110.4278 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 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 61.7688 96.4785 110.4274 147.6034 189.5721 191.5681 225.9989 241.7731 252.2574 279.8487 286.5982 312.8273 333.2397 423.1603 447.2178 458.2630 483.5649 497.6882 549.9496 631.3509 776.3446 792.4375 828.3406 848.6675 868.9540 890.6622 911.9592 923.9574 934.5919 975.8289 979.0633 1002.0829 1020.9165 1033.3793 1058.3778 1075.6908 1126.7880 1151.5443 1156.5050 1225.1941 1243.6187 1245.9523 1277.4756 1281.4214 1314.7277 1347.4876 1368.5426 1373.9551 1387.4307 1391.2062 1393.8921 1440.6298 1458.0724 1462.6694 1466.3932 1468.2422 1469.8713 1473.7709 1477.3005 1484.0980 1487.2140 1621.8617 1671.7068 2924.3407 2951.4736 2963.8806 2967.6186 2969.7901 2978.5170 3001.1016 3019.1852 3029.6403 3057.6640 3063.8636 3067.6427 3073.8669 3074.9797 3078.2779 3081.1328 3091.6363 3103.4203 2.3860 2.4465 2.7659 2.1173 1.3923 1.1451 1.0501 1.9804 1.3857 1.4721 2.2827 2.1893 2.4004 2.4496 2.8706 2.3682 3.4401 3.8722 3.3464 2.4407 1.6556 1.8554 1.4339 1.8613 2.0516 1.8377 2.9114 1.7229 1.6542 1.9629 1.6289 1.3077 1.8554 1.4739 2.0253 1.4918 1.7315 1.5938 2.0184 1.9323 1.2584 3.1886 1.4900 1.8521 1.5528 1.9073 1.2260 1.9622 1.1967 1.2967 1.2483 1.0825 1.0489 1.0492 1.0558 1.0737 1.0737 1.0447 1.0537 1.0629 1.0742 7.6330 6.6120 1.0649 1.0379 1.0349 1.0364 1.0603 1.0356 1.0930 1.0961 1.0988 1.0990 1.0988 1.0997 1.0995 1.0978 1.0999 1.1009 1.0911 1.0909 0.0054 0.0134 0.0199 0.0272 0.0295 0.0248 0.0316 0.0682 0.0520 0.0679 0.1105 0.1262 0.1571 0.2584 0.3383 0.2930 0.4739 0.5651 0.5963 0.5732 0.5879 0.6865 0.5797 0.7898 0.9127 0.8589 1.4266 0.8666 0.8513 1.1013 0.9200 0.7737 1.1394 0.9274 1.3367 1.0170 1.2953 1.2452 1.5906 1.7089 1.1467 2.9165 1.4327 1.7918 1.5814 2.0404 1.3529 2.1824 1.3572 1.4786 1.4290 1.3237 1.3138 1.3225 1.3376 1.3637 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