Gaussian 09 GINC-KIMIK2033 CBGUSER 000092454 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.16049999999996 0 1 AuxInfo=1/0/N:10,15,5,3,14,12,8,9,11,4,13,1,2,7,6/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:33CC3CC3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s6;s2;s7s8;s3;s7;s6;s11;s12s13;s13;s1;s3;s3;s4;s5;s5;s5;s8;s9;s10;s10;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2504.inp" -scrdir="/scratch/" chk=000092454.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092454 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 15 15 2 3 5 16 4 8 10 17 18 6 19 20 21 22 7 12 9 11 9 23 24 25 26 27 13 28 14 29 14 15 30 31 32 33 1.4915 1.5534 1.5435 1.099 1.3952 1.3918 1.5239 1.0972 1.0967 1.4044 1.0883 1.0958 1.0954 1.0953 1.4152 1.4043 1.4045 1.4044 1.3952 1.0867 1.088 1.0949 1.0947 1.0941 1.3952 1.0888 1.3952 1.0881 1.3918 1.4915 1.0868 1.0952 1.0953 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 5 1 1 4 1 1 1 10 10 17 2 2 6 1 1 1 20 20 21 4 4 7 6 6 9 2 2 9 7 7 8 3 3 3 25 25 26 7 7 13 6 6 14 11 11 14 12 12 13 13 13 13 31 31 32 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 5 16 5 16 16 4 8 8 10 17 18 17 18 18 6 19 19 20 21 22 21 22 22 7 12 12 9 11 11 9 23 23 8 24 24 25 26 27 26 27 27 13 28 28 14 29 29 14 15 15 13 30 30 31 32 33 32 33 33 114.3247 111.6058 108.9293 108.4239 106.7916 106.3616 119.9806 119.9799 120.0395 112.6869 109.0753 110.8241 108.4999 108.9069 106.6421 120.6901 120.0398 119.2701 110.7742 110.5494 112.0479 107.7568 107.8183 107.7278 119.2654 121.4583 119.2763 119.2825 119.2741 121.4434 120.0412 120.972 118.9868 120.6814 120.5286 118.7901 109.9443 110.9964 111.7597 107.9487 107.5453 108.5065 120.6856 119.8588 119.4556 120.6835 120.544 118.7726 120.0368 119.9864 119.9768 120.0437 119.2208 120.7354 111.0237 111.3026 110.0674 106.9836 108.7745 108.5868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 16 16 2 2 2 5 5 5 16 16 16 2 2 2 3 3 3 16 16 16 1 1 8 8 1 1 4 4 1 1 1 17 17 17 18 18 18 2 2 19 19 4 4 12 12 4 4 7 7 6 6 11 11 6 6 9 9 2 2 23 23 7 7 28 28 6 6 29 29 11 11 15 15 11 11 11 14 14 14 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 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 7 7 7 7 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 4 8 4 8 4 8 10 17 18 10 17 18 10 17 18 20 21 22 20 21 22 20 21 22 6 19 6 19 9 23 9 23 25 26 27 25 26 27 25 26 27 7 12 7 12 9 11 9 11 14 29 14 29 8 24 8 24 13 28 13 28 7 24 7 24 14 15 14 15 13 30 13 30 12 30 12 30 31 32 33 31 32 33 -60.4545 119.56 63.0548 -116.9306 -179.8073 0.2072 -57.6876 -178.2483 64.6395 177.1073 56.5465 -60.5657 62.8608 -57.6999 -174.8121 54.5372 173.9143 -65.9093 -178.6715 -59.2945 60.8819 -64.1428 55.2343 175.4107 -179.9579 0.0885 0.0275 -179.9261 179.9601 -0.0523 -0.0254 179.9623 -175.0303 -55.6629 65.62 -54.1403 65.2272 -173.4899 61.5702 -179.0623 -57.7794 -0.0098 179.9943 179.9442 -0.0517 -0.0098 -179.9951 179.9862 0.0009 -179.9925 0.021 0.0116 -179.9749 0.012 -179.9781 179.9969 0.0069 -0.0194 179.882 179.9956 -0.1029 0.0056 179.9958 -179.9823 0.0079 0.0256 -179.9123 -179.8762 0.1859 -0.0056 -179.908 179.9811 0.0787 -0.0129 179.8879 179.925 -0.1742 34.1648 153.2261 -86.3314 -145.7731 -26.7118 93.7306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7375 LenP2D= 24628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.21D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00228 0.00254 0.00316 0.00879 0.01624 0.01639 0.01980 0.01998 0.02005 0.02062 0.02089 0.02091 0.02093 0.02094 0.02098 0.02132 0.02167 0.02170 0.02177 0.03530 0.03935 0.04776 0.04859 0.05417 0.05469 0.05531 0.05579 0.05792 0.07081 0.07269 0.08528 0.12366 0.15058 0.15925 0.15983 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16028 0.16063 0.16092 0.16221 0.16889 0.18431 0.21964 0.22259 0.22532 0.23377 0.23523 0.23883 0.24462 0.24775 0.24875 0.27401 0.28398 0.30266 0.32653 0.33796 0.33910 0.34076 0.34132 0.34171 0.34192 0.34209 0.34214 0.34249 0.34255 0.34356 0.34422 0.34552 0.34934 0.35011 0.35037 0.35052 0.35187 0.35197 0.38409 0.41244 0.41797 0.42403 0.43684 0.44631 0.45627 0.45767 0.45802 0.46430 0.50613 RFO step: Lambda=-2.96957155D-07. 1 2 3 0.00173622 0.00000323 0.00000000 0.00000312 0.00000060 0.00000060 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.89475 2.94338 2.93450 2.09787 2.65018 2.71231 2.91641 2.09567 2.09537 2.70531 2.07475 2.08780 2.09054 2.09022 2.73711 2.71296 2.70680 2.71244 2.64052 2.07336 2.07292 2.08924 2.09153 2.08803 2.64376 2.07448 2.63441 2.07310 2.72024 2.86883 2.07348 2.08537 2.09159 2.09160 1.96383 1.94188 1.87640 1.93029 1.86872 1.87835 2.12208 2.09795 2.06312 1.98550 1.88843 1.90337 1.91254 1.91383 1.85555 2.12551 2.09522 2.06245 1.94137 1.93169 1.93673 1.89086 1.87925 1.88180 2.08360 2.13539 2.06420 2.06437 2.08227 2.13654 2.12127 2.07113 2.09079 2.10850 2.07717 2.09751 1.94034 1.93680 1.93908 1.88077 1.88429 1.88006 2.12439 2.06881 2.08999 2.11070 2.07512 2.09736 2.06705 2.12648 2.08966 2.11777 2.09258 2.07283 1.94765 1.94168 1.94166 1.88125 1.88165 1.86645 -1.06893 2.08240 1.10834 -2.02351 -3.12224 0.02909 -1.08353 3.07003 1.05872 3.01603 0.88641 -1.12491 0.97431 -1.15530 3.11657 0.97041 3.07339 -1.12129 -3.11678 -1.01380 1.07471 -1.08102 1.02196 3.11047 -3.13153 0.00966 0.00051 -3.14149 3.13067 -0.01111 -0.00150 3.13990 -3.13719 -1.04421 1.04703 -1.02097 1.07201 -3.11993 1.00949 3.10247 -1.08947 0.00076 3.14157 -3.14043 0.00038 -0.00108 3.13992 3.14126 -0.00092 -3.14022 0.00116 0.00060 -3.14121 0.00012 -3.14068 -3.14085 0.00153 0.00036 -3.14050 3.14133 0.00047 0.00119 -3.14120 -3.14021 0.00059 0.00053 -3.14118 3.14139 -0.00032 0.00031 3.14149 -3.14106 0.00012 -0.00088 3.14112 3.14083 -0.00036 -0.00447 2.09736 -2.10679 3.13700 -1.04436 1.03468 0.00004 -0.00004 -0.00009 0.00000 -0.00012 0.00012 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00004 -0.00005 0.00007 -0.00014 -0.00013 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00005 0.00000 -0.00001 -0.00002 -0.00001 -0.00005 -0.00005 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00005 -0.00007 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00006 0.00000 -0.00004 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00002 -0.00003 -0.00004 0.00007 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00013 -0.00006 -0.00008 -0.00002 -0.00014 0.00023 -0.00026 0.00002 0.00004 -0.00012 0.00008 -0.00007 -0.00007 -0.00001 0.00019 -0.00010 0.00008 -0.00035 -0.00025 0.00002 0.00003 -0.00009 0.00009 -0.00002 0.00006 0.00007 -0.00002 0.00002 -0.00003 0.00001 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-0.00016 0.00031 0.00013 0.00012 0.00004 -0.00018 -0.00026 0.00000 0.00019 -0.00013 0.00005 0.00017 0.00034 0.00025 0.00042 0.00005 0.00016 0.00010 0.00021 -0.00026 -0.00036 -0.00042 -0.00053 0.00548 0.00510 0.00519 0.00565 0.00527 0.00536 0.00008 -0.00010 -0.00024 0.00002 -0.00016 0.00014 0.00020 -0.00007 0.00004 0.00015 -0.00002 0.00000 -0.00001 0.00001 -0.00017 -0.00009 0.00016 -0.00013 -0.00009 -0.00003 -0.00001 -0.00004 -0.00001 -0.00007 0.00013 -0.00003 0.00010 -0.00002 -0.00017 0.00007 -0.00003 -0.00010 0.00006 -0.00013 -0.00021 -0.00012 0.00014 0.00000 0.00014 0.00008 0.00009 -0.00021 0.00012 0.00002 -0.00017 0.00009 -0.00012 0.00029 -0.00013 -0.00008 0.00008 0.00000 -0.00003 0.00000 0.00022 -0.00008 -0.00002 -0.00009 0.00003 -0.00001 -0.00002 0.00001 0.00006 -0.00007 -0.00009 -0.00010 0.00019 0.00000 -0.00009 0.00009 0.00003 0.00019 0.00011 -0.00011 -0.00013 -0.00009 0.00000 0.00004 -0.00004 0.00002 0.00003 -0.00004 -0.00005 -0.00015 0.00020 -0.00001 0.00006 -0.00005 -0.00006 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0.00008 -0.00005 -0.00006 -0.00006 -0.00019 -0.00057 -0.00015 -0.00020 0.00030 0.00030 0.00037 0.00030 -0.00029 -0.00001 -0.00008 0.00019 -0.00013 0.00008 0.00008 -0.00015 0.00004 0.00022 -0.00026 -0.00014 0.00002 0.00007 0.00009 0.00002 -0.00005 0.00004 0.00008 -0.00012 -0.00011 0.00007 0.00004 -0.00002 -0.00037 0.00039 0.00006 -0.00029 0.00023 0.00000 -0.00003 0.00009 -0.00006 0.00025 -0.00026 0.00014 -0.00029 0.00015 0.00007 -0.00016 0.00009 -0.00019 -0.00040 0.00059 0.00003 0.00021 -0.00025 -0.00010 -0.00019 0.00011 -0.00008 0.00000 0.00027 -0.00078 -0.00100 -0.00094 -0.00115 -0.00070 -0.00091 -0.00045 -0.00064 -0.00049 -0.00005 -0.00024 -0.00010 -0.00083 -0.00102 -0.00087 0.00027 0.00031 0.00030 -0.00036 -0.00033 -0.00034 0.00038 0.00041 0.00040 -0.00018 -0.00024 0.00002 -0.00003 0.00014 0.00007 -0.00007 -0.00013 0.00465 0.00456 0.00427 0.00491 0.00482 0.00453 0.00481 0.00472 0.00444 0.00010 0.00010 0.00015 0.00016 -0.00017 0.00000 -0.00018 -0.00001 0.00012 0.00026 0.00013 0.00026 0.00013 0.00029 -0.00005 0.00011 -0.00020 0.00003 -0.00002 0.00021 -0.00001 -0.00017 0.00006 -0.00011 0.00027 0.00102 0.00004 0.00079 -0.00006 0.00015 -0.00019 0.00001 -0.00014 -0.00034 -0.00088 -0.00108 0.00442 0.00413 0.00441 0.00518 0.00489 0.00517 2.89496 2.94322 2.93417 2.09787 2.64987 2.71268 2.91636 2.09561 2.09545 2.70533 2.07481 2.08773 2.09047 2.09022 2.73713 2.71277 2.70704 2.71196 2.64017 2.07335 2.07294 2.08912 2.09162 2.08794 2.64395 2.07452 2.63449 2.07310 2.72004 2.86891 2.07343 2.08531 2.09153 2.09141 1.96325 1.94173 1.87620 1.93059 1.86902 1.87872 2.12238 2.09766 2.06311 1.98542 1.88862 1.90324 1.91262 1.91391 1.85539 2.12555 2.09545 2.06219 1.94123 1.93171 1.93679 1.89095 1.87927 1.88174 2.08364 2.13547 2.06407 2.06426 2.08234 2.13658 2.12125 2.07076 2.09118 2.10856 2.07688 2.09774 1.94033 1.93677 1.93916 1.88072 1.88455 1.87980 2.12452 2.06852 2.09014 2.11077 2.07497 2.09745 2.06686 2.12608 2.09025 2.11781 2.09280 2.07258 1.94755 1.94149 1.94177 1.88118 1.88165 1.86672 -1.06972 2.08141 1.10740 -2.02466 -3.12294 0.02818 -1.08398 3.06940 1.05822 3.01598 0.88617 -1.12500 0.97349 -1.15632 3.11569 0.97068 3.07369 -1.12099 -3.11714 -1.01413 1.07437 -1.08064 1.02237 3.11087 -3.13171 0.00941 0.00054 -3.14152 3.13081 -0.01104 -0.00157 3.13976 -3.13254 -1.03965 1.05131 -1.01606 1.07683 -3.11540 1.01430 3.10720 -1.08503 0.00086 -3.14151 -3.14027 0.00054 -0.00125 3.13992 3.14109 -0.00093 -3.14010 0.00141 0.00073 -3.14095 0.00025 -3.14039 -3.14090 0.00164 0.00017 -3.14047 3.14132 0.00068 0.00118 -3.14137 -3.14015 0.00048 0.00080 -3.14016 3.14143 0.00047 0.00025 -3.14155 -3.14126 0.00013 -0.00102 3.14077 3.13995 -0.00144 -0.00005 2.10148 -2.10238 -3.14100 -1.03947 1.03985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000029 0.009496 0.001736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.682099e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 15 15 2 3 5 16 4 8 10 17 18 6 19 20 21 22 7 12 9 11 9 23 24 25 26 27 13 28 14 29 14 15 30 31 32 33 1.5318 1.5576 1.5529 1.1101 1.4024 1.4353 1.5433 1.109 1.1088 1.4316 1.0979 1.1048 1.1063 1.1061 1.4484 1.4356 1.4324 1.4354 1.3973 1.0972 1.0969 1.1056 1.1068 1.1049 1.399 1.0978 1.3941 1.097 1.4395 1.5181 1.0972 1.1035 1.1068 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 5 1 1 4 1 1 1 10 10 17 2 2 6 1 1 1 20 20 21 4 4 7 6 6 9 2 2 9 7 7 8 3 3 3 25 25 26 7 7 13 6 6 14 11 11 14 12 12 13 13 13 13 31 31 32 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 5 16 5 16 16 4 8 8 10 17 18 17 18 18 6 19 19 20 21 22 21 22 22 7 12 12 9 11 11 9 23 23 8 24 24 25 26 27 26 27 27 13 28 28 14 29 29 14 15 15 13 30 30 31 32 33 32 33 33 112.5189 111.2615 107.51 110.5975 107.0696 107.6214 121.586 120.2037 118.208 113.7606 108.1992 109.055 109.5806 109.6544 106.315 121.7828 120.0474 118.1697 111.2325 110.6774 110.9662 108.3383 107.6729 107.819 119.3813 122.3488 118.2699 118.28 119.3051 122.415 121.5397 118.667 119.7933 120.8082 119.0132 120.1787 111.1731 110.9703 111.1009 107.7604 107.9621 107.7193 121.7184 118.5339 119.7477 120.9341 118.8959 120.17 118.433 121.8384 119.7286 121.3395 119.8962 118.7644 111.592 111.2501 111.2486 107.7878 107.8108 106.9397 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 3 3 5 5 16 16 2 2 2 5 5 5 16 16 16 2 2 2 3 3 3 16 16 16 1 1 8 8 1 1 4 4 1 1 1 17 17 17 18 18 18 2 2 19 19 4 4 12 12 4 4 7 7 6 6 11 11 6 6 9 9 2 2 23 23 7 7 28 28 6 6 29 29 11 11 15 15 11 11 11 14 14 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 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 7 7 7 7 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 4 8 4 8 4 8 10 17 18 10 17 18 10 17 18 20 21 22 20 21 22 20 21 22 6 19 6 19 9 23 9 23 25 26 27 25 26 27 25 26 27 7 12 7 12 9 11 9 11 14 29 14 29 8 24 8 24 13 28 13 28 7 24 7 24 14 15 14 15 13 30 13 30 12 30 12 30 31 32 33 31 32 -61.2454 119.3128 63.5034 -115.9385 -178.8911 1.667 -62.082 175.9 60.66 172.8056 50.7876 -64.4524 55.8241 -66.1939 178.5661 55.6002 176.0921 -64.2452 -178.5782 -58.0863 61.5764 -61.9377 58.5542 178.2169 -179.4233 0.5532 0.0293 -179.9941 179.3743 -0.6367 -0.0862 179.9028 -179.748 -59.8289 59.9905 -58.4973 61.4219 -178.7588 57.8395 177.7587 -62.422 0.0437 -180.0012 -179.9332 0.0219 -0.0619 179.904 179.9812 -0.053 -179.9213 0.0662 0.0343 -179.9782 0.0072 -179.9479 -179.9575 0.0874 0.0208 -179.9375 179.9852 0.0268 0.0681 -179.9774 -179.9207 0.0338 0.0305 -179.9762 179.9884 -0.0183 0.0176 -180.0057 -179.9697 0.007 -0.0503 179.9727 179.9563 -0.0207 -0.2562 120.1696 -120.7102 -180.263 -59.8372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.16049999999996 AuxInfo=1/0/N:10,15,5,3,14,12,8,9,11,4,13,1,2,7,6/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:33CC3CC3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s6;s2;s7s8;s3;s7;s6;s11;s12s13;s13;s1;s3;s3;s4;s5;s5;s5;s8;s9;s10;s10;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.491508 0.000000 1.553355 2.558546 0.000000 2.500211 1.395233 3.126937 0.000000 1.543502 2.510455 2.512134 3.090240 0.000000 3.796442 2.432986 4.440120 1.404449 4.391233 0.000000 4.300118 2.808610 5.139118 2.432804 5.075162 1.415198 0.000000 2.497268 1.391806 3.623755 2.414127 3.559751 2.808791 2.432861 0.000000 3.780083 2.414111 4.793102 2.788719 4.723367 2.433034 1.404469 1.395190 0.000000 2.561453 3.061641 1.523866 3.671401 3.891640 4.711312 5.172559 3.722426 4.739590 0.000000 5.704427 4.212929 6.498845 3.712053 6.432624 2.432860 1.404388 3.723896 2.450039 6.431149 0.000000 4.950141 3.724049 5.388871 2.450147 5.349767 1.404328 2.432836 4.213047 3.712173 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2.546195 2.557193 3.159893 0.000000 3.887644 2.476105 4.507986 1.431587 4.484315 0.000000 4.413290 2.881712 5.226525 2.486360 5.183486 1.448416 0.000000 2.572692 1.435293 3.671699 2.435096 3.624767 2.835261 2.460553 0.000000 3.866378 2.471977 4.853518 2.829448 4.801009 2.472953 1.432378 1.397303 0.000000 2.597088 3.126811 1.543300 3.785779 3.951143 4.856571 5.322678 3.798060 4.842441 0.000000 5.848457 4.316756 6.616870 3.793032 6.570097 2.488642 1.435360 3.785296 2.513198 6.616266 0.000000 5.073594 3.797110 5.493529 2.511948 5.479701 1.435634 2.475614 4.270554 3.776108 5.879290 2.830948 0.000000 6.676168 5.173507 7.305473 4.312063 7.267181 2.880752 2.475681 4.936213 3.793738 7.381132 1.399017 2.470428 0.000000 6.322915 4.938233 6.793760 3.781692 6.770319 2.462134 2.839390 5.110707 4.271396 7.035525 2.438670 1.394071 1.439489 0.000000 8.177509 6.664453 8.803783 5.829970 8.761720 4.398498 3.877186 6.312635 5.063102 8.805811 2.550046 3.847873 1.518120 2.558159 0.000000 1.110143 2.145284 2.161842 3.440818 2.165079 4.621316 4.850918 2.594497 3.990797 2.777334 6.263600 5.921797 7.253538 7.083398 8.714993 0.000000 2.175964 3.505593 1.108979 4.157757 2.700037 5.543010 6.273795 4.563609 5.829496 2.181458 7.680534 6.496436 8.374070 7.826492 9.879650 2.511080 0.000000 2.187056 2.815796 1.108824 2.889824 2.824522 4.202621 5.180616 4.116616 5.114015 2.182294 6.505969 4.943459 6.993046 6.288202 8.485207 3.080662 1.774878 0.000000 2.777241 2.171197 3.034224 1.097909 3.053384 2.176890 3.471475 3.439047 3.927253 3.899747 4.662666 2.729078 4.939892 4.117095 6.431237 3.832091 3.905591 2.413764 0.000000 2.207865 2.780239 3.527467 3.441328 1.104816 4.562103 5.071498 3.542590 4.614623 4.786904 6.392087 5.598139 7.149626 6.781442 8.593570 2.528754 3.728389 3.836469 3.546520 0.000000 2.201913 3.507465 2.794435 4.193792 1.106265 5.556338 6.248153 4.514836 5.776995 4.203405 7.648944 6.530125 8.362133 7.843798 9.860703 2.498908 2.474368 3.183269 3.988212 1.792631 0.000000 2.205457 2.845005 2.827016 2.938773 1.106096 4.238147 5.198243 4.123757 5.120202 4.302280 6.520297 4.985954 7.014655 6.321841 8.503106 3.096904 3.046255 2.643709 2.489081 1.784949 1.787782 0.000000 2.756057 2.185119 3.883051 3.423689 3.833291 3.932403 3.453150 1.097173 2.163270 3.890148 4.673265 5.367726 5.911600 6.182194 7.223003 2.311116 4.606684 4.572577 4.340737 3.690420 4.534253 4.569655 0.000000 4.739449 3.464529 5.749380 3.926365 5.689935 3.467031 2.186120 2.167203 1.096942 5.589367 2.745457 4.657351 4.139441 4.913718 5.175980 4.664738 6.685660 6.109596 5.024190 5.405767 6.613401 6.107850 2.493891 0.000000 3.555308 4.128640 2.199233 4.583763 4.750579 5.618229 6.187911 4.864008 5.830258 1.105580 7.418812 6.477595 8.071743 7.628631 9.465276 3.792133 2.526794 2.523697 4.515933 5.684134 4.872831 4.969858 4.983671 6.578649 0.000000 2.865089 3.513819 2.197584 4.464539 4.249040 5.498238 5.732039 3.862856 4.988654 1.106791 7.025063 6.656216 7.942417 7.757743 9.341392 2.592486 2.543166 3.108405 4.738401 4.962056 4.378706 4.836384 3.640734 5.572294 1.787123 0.000000 2.867560 2.810592 2.197834 3.300633 4.327052 4.125076 4.488602 3.304392 4.109212 1.104936 5.696668 5.135367 6.450443 6.185013 7.832568 3.142335 3.107538 2.551692 3.598520 5.039484 4.816886 4.591377 3.581995 4.845807 1.787915 1.786135 0.000000 6.457471 4.950601 7.298541 4.667157 7.243545 3.476138 2.184193 4.129436 2.738523 7.180359 1.097768 3.928684 2.164812 3.440332 2.765120 6.711530 8.348155 7.313764 5.616595 6.982773 8.297351 7.320036 4.832840 2.512469 8.020005 7.450083 6.248208 0.000000 5.180972 4.140770 5.412084 2.743067 5.414649 2.187835 3.468714 4.910595 4.656332 5.948240 3.927969 1.097037 3.464302 2.164284 4.721956 6.151891 6.332098 4.677329 2.500726 5.659626 6.394685 4.731857 5.990789 5.614278 6.424715 6.837063 5.327916 5.025714 0.000000 7.232227 5.913959 7.606382 4.670387 7.588715 3.455547 3.936588 6.182209 5.368633 7.879432 3.426543 2.161525 2.190014 1.097238 2.743568 8.054056 8.611476 6.991266 4.820607 7.630751 8.640356 7.028212 7.261379 5.993924 8.385072 8.668584 7.045385 4.340203 2.492303 0.000000 8.510223 6.978648 9.218592 6.333491 9.170169 4.929356 4.100689 6.403181 5.056243 9.126919 2.667184 4.649101 2.180700 3.484246 1.103528 8.922628 10.297944 9.019952 7.063533 8.933769 10.263085 9.032642 7.202057 4.931297 9.838665 9.548686 8.134031 2.418960 5.613218 3.817981 0.000000 8.700408 7.214618 9.397833 6.308428 9.112519 4.900576 4.521909 6.943233 5.737567 9.548097 3.281805 4.195458 2.178934 2.874740 1.106822 9.283684 10.442962 9.026913 6.824447 8.872852 10.217283 8.782098 7.871645 5.887191 10.225367 10.113901 8.625637 3.534807 4.951128 2.796054 1.785803 0.000000 8.705677 7.217067 9.162335 6.309447 9.368042 4.900960 4.524289 6.946620 5.741306 9.058793 3.284828 4.193176 2.178918 2.870975 1.106826 9.285144 10.252387 8.775712 6.824671 9.308094 10.451520 9.058554 7.875382 5.891726 9.612229 9.651338 8.046315 3.540063 4.947689 2.789081 1.786068 1.778764 0.000000 1.4029135 0.2942314 0.2813199 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7347 LenP2D= 24398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.46D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -581.270698217905 -581.390662987695 -0.119964769789 -581.587804058377 -0.197141070682 -581.587168594535 0.000635463842 -581.592359445320 -0.005190850785 -581.592934491600 -0.000575046281 -581.592948783414 -0.000014291814 -581.592953533080 -0.000004749665 -581.593159378462 -0.000205845382 -581.593159371201 0.000000007261 -581.593159545764 -0.000000174563 -581.593159663219 -0.000000117455 -581.593159675896 -0.000000012677 -581.593159676319 -0.000000000424 -581.593159676352 -0.000000000033 -581.593159676384 -0.000000000032 -581.593159676 16 5.793769004294e+02 -3.217966718654e+03 1.122687231411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.37178491e-03 8.38532531e-03 3.08740268e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022234609 0.012326400 -0.004770368 -0.008727312 0.024706157 0.001312444 0.004276306 -0.006840729 0.000681142 -0.012152531 -0.002230668 -0.001120951 0.000270401 -0.003760885 -0.003501347 -0.007518756 0.011621834 -0.001065446 0.006144263 -0.012390714 0.001605945 0.019658175 -0.022979390 0.001995508 -0.016396819 -0.014848699 -0.001510006 -0.001259193 0.002044880 0.005195491 0.014639041 0.002452344 0.001249512 0.017478689 0.015130254 0.001880302 0.010069133 -0.025688662 -0.001121112 -0.019605346 0.024542373 -0.001603661 0.008254986 -0.001108709 -0.002579440 -0.002035697 -0.006716479 0.001592853 -0.006485990 0.000965028 -0.004125456 0.003515982 0.006691209 -0.002689410 -0.001717419 0.005319263 -0.000174145 0.002509541 -0.002320880 -0.005570983 -0.007075221 0.000969703 -0.000539473 0.003213339 0.005791964 0.000601558 -0.005923760 -0.003426686 -0.000306630 0.004637757 -0.004538854 0.000490973 -0.003276373 0.002311929 0.006815455 -0.001844465 -0.007216810 0.000869029 0.006526941 -0.001465662 0.001001700 0.001353781 -0.005374107 -0.000318334 -0.004522711 0.004531607 -0.000603194 0.005381935 0.003787899 0.000039385 0.002945356 -0.005942170 -0.000245245 0.004193819 0.004844938 -0.000098879 0.005706755 -0.001187681 0.006612781 0.025688662 0.008347409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -581.604918788880 -581.605214421324 -0.000295632444 -581.605418055775 -0.000203634452 -581.605417773760 0.000000282015 -581.605418384786 -0.000000611027 -581.605418464615 -0.000000079828 -581.605418492736 -0.000000028122 -581.605418493143 -0.000000000407 -581.605418493320 -0.000000000177 -581.605418493343 -0.000000000023 -581.605418493 10 5.783873260748e+02 -3.185879610033e+03 1.107224563248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -9.911673 -9.909258 -9.909020 -9.905702 -9.902378 -9.900833 -9.900022 -9.899880 -9.898880 -9.897207 -9.896336 -9.890040 -9.888765 -9.880308 -9.874953 -0.789659 -0.753357 -0.720329 -0.697257 -0.674993 -0.649696 -0.646941 -0.612992 -0.565356 -0.556690 -0.538286 -0.531361 -0.496646 -0.453976 -0.448996 -0.420537 -0.403912 -0.392809 -0.382349 -0.376494 -0.370479 -0.369940 -0.363933 -0.358920 -0.351692 -0.340480 -0.334004 -0.324799 -0.314307 -0.309177 -0.294547 -0.290240 -0.285628 -0.275298 -0.271165 -0.268050 -0.246211 -0.208902 -0.184979 -0.063035 -0.033781 -0.004307 0.051578 0.086774 0.095285 0.098214 0.106798 0.112674 0.115211 0.120832 0.128959 0.130796 0.142739 0.146649 0.151808 0.163201 0.165470 0.166945 0.170814 0.182147 0.187705 0.189440 0.190103 0.193406 0.200950 0.208921 0.216454 0.218074 0.231239 0.240669 0.249391 0.250944 0.256507 0.260033 0.273482 0.279111 0.290216 0.294513 0.305264 0.307943 0.317458 0.322385 0.339542 0.341503 0.350029 0.358162 0.367808 0.371500 0.374790 0.381329 0.388900 0.390228 0.396102 0.401717 0.406848 0.408470 0.414749 0.433491 0.439844 0.443621 0.455306 0.472518 0.478599 0.489925 0.498796 0.514185 0.523933 0.536242 0.546221 0.554978 0.581556 0.586622 0.599803 0.612219 0.650679 0.666879 0.669503 0.678919 0.723424 0.765584 0.769604 0.819005 0.827952 0.862114 0.891183 0.894117 0.927823 0.950193 0.958811 0.968217 0.983975 0.995095 1.017322 1.028505 1.033877 1.061214 1.067631 1.077505 1.089999 1.106100 1.116134 1.127670 1.136395 1.155296 1.174808 1.179581 1.208890 1.230980 1.236254 1.277018 1.323568 1.339499 1.381880 1.419152 1.432474 1.483649 22.302597 22.478193 22.533877 22.572347 22.592580 22.606266 22.630525 22.639849 22.661438 22.693916 22.704891 22.728457 22.764147 22.784079 22.809909 15.956290 15.953673 15.953200 15.955206 15.958304 15.954058 15.954117 15.954941 15.954669 15.953659 15.953004 15.956038 15.958570 15.956954 15.957535 1.471586 1.453691 1.419627 1.569518 1.517973 1.559760 1.422108 1.516043 1.445947 1.448735 1.409117 1.354406 1.396219 1.114178 1.264139 1.320697 1.102951 1.234934 1.058786 1.161593 0.976022 1.148250 1.125789 1.158120 1.189191 1.215910 0.981902 1.181780 1.202959 1.282960 1.274909 1.260665 1.309170 1.252621 1.301743 1.194395 1.117643 1.209701 1.237703 1.388915 1.465686 1.369999 1.601353 1.075965 1.019661 1.025342 1.082195 1.095737 1.107946 1.123429 1.402265 1.101441 1.220515 1.120045 1.165546 1.197827 1.062062 1.205414 1.250192 0.914670 0.993251 1.111650 1.027875 1.116611 1.139548 1.252938 1.115483 1.279540 1.139105 1.237924 1.208345 1.404702 1.291284 1.281013 1.420029 1.299609 1.368622 1.478842 1.454268 1.464999 1.452575 1.775828 1.452510 1.716946 1.808727 1.588230 1.634952 1.639188 1.981792 1.988574 1.673681 1.526159 1.657751 1.975861 1.847896 2.076981 1.889363 2.207831 2.114250 2.169391 2.149546 2.246918 2.018598 1.926557 1.636317 2.041029 1.984268 2.240663 1.798244 1.766729 2.514466 2.355854 1.740924 2.106440 2.720761 2.361052 2.227518 3.451174 2.265490 2.189767 2.291218 2.324155 2.091968 2.460879 2.961156 3.060272 2.815219 3.031852 2.981374 3.062930 2.949799 2.956455 2.990659 2.779188 2.981744 2.712472 2.537169 2.912682 2.783877 2.630748 2.701915 2.687832 2.689035 2.677646 2.872534 2.698729 2.714283 2.553328 2.986984 2.573816 2.748581 2.742208 2.784601 2.882869 2.882187 2.968497 57.410469 57.410928 57.413821 57.410623 57.406262 57.405938 57.399236 57.391916 57.385879 57.388747 57.396662 57.403176 57.398713 57.390804 57.379373 5.783873260748D+02 PT1819.900S 2017-06-20T00:11:20.000+02:00 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.244387 0.615114 -0.375592 -0.614807 -0.728385 0.399503 0.390024 -0.522544 -0.444674 -0.700349 -0.594678 -0.448188 0.477631 -0.448077 -0.819345 0.206788 0.201374 0.200004 0.245238 0.228328 0.213955 0.214036 0.244008 0.238272 0.213144 0.206559 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0.44362 0.45531 0.47252 0.47860 0.48993 0.49880 0.51419 0.52393 0.53624 0.54622 0.55498 0.58156 0.58662 0.59980 0.61222 0.65068 0.66688 0.66950 0.67892 0.72342 0.76558 0.76960 0.81900 0.82795 0.86211 0.89118 0.89412 0.92782 0.95019 0.95881 0.96822 0.98398 0.99510 1.01732 1.02850 1.03388 1.06121 1.06763 1.07750 1.09000 1.10610 1.11613 1.12767 1.13639 1.15530 1.17481 1.17958 1.20889 1.23098 1.23625 1.27702 1.32357 1.33950 1.38188 1.41915 1.43247 1.48365 22.30260 22.47819 22.53388 22.57235 22.59258 22.60627 22.63052 22.63985 22.66144 22.69392 22.70489 22.72846 22.76415 22.78408 22.80991 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 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 -9.91167 -9.90926 -9.90902 -9.90570 -9.90238 -9.90083 -9.90002 -9.89988 -9.89888 -9.89721 -9.89634 -9.89004 -9.88877 -9.88031 -9.87495 -0.78966 -0.75336 -0.72033 -0.69726 -0.67499 -0.64970 -0.64694 -0.61299 -0.56536 -0.55669 -0.53829 -0.53136 -0.49665 -0.45398 -0.44900 -0.42054 -0.40391 -0.39281 -0.38235 -0.37649 -0.37048 -0.36994 -0.36393 -0.35892 -0.35169 -0.34048 -0.33400 -0.32480 -0.31431 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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 1.17433 0.81405 0.72158 0.61812 0.85812 0.90312 0.85775 0.09038 0.15507 0.02664 1.17442 0.81394 0.75464 0.41251 0.90717 0.91403 0.75376 -0.16633 -0.33656 0.20866 1.17433 0.81425 0.72584 0.62204 0.90752 0.88454 0.85274 0.17479 0.16148 0.05090 1.17433 0.81387 0.74526 0.59094 0.91489 0.93670 0.77369 0.15093 0.24951 0.25766 1.17427 0.81430 0.72568 0.70215 0.91605 0.90465 0.87734 0.21883 0.21572 0.16774 1.17435 0.81379 0.75344 0.45442 0.92398 0.91256 0.77189 -0.11381 -0.27805 0.20631 1.17435 0.81382 0.75518 0.44736 0.92221 0.91335 0.77126 -0.09889 -0.28008 0.20460 1.17440 0.81400 0.75050 0.56544 0.92924 0.91892 0.76210 0.16561 0.14244 0.25695 1.17438 0.81399 0.75096 0.55480 0.92455 0.92876 0.76059 0.11736 0.15104 0.25599 1.17425 0.81436 0.72410 0.68934 0.92504 0.90172 0.87677 0.23565 0.20013 0.15255 1.17436 0.81393 0.74832 0.57618 0.91250 0.93248 0.77333 0.18361 0.23911 0.26195 1.17438 0.81399 0.75179 0.54986 0.92547 0.92887 0.75963 0.10802 0.17347 0.25440 1.17442 0.81403 0.75652 0.39273 0.90138 0.91446 0.75566 -0.12068 -0.25097 0.20906 1.17439 0.81403 0.74984 0.56103 0.92872 0.91752 0.76466 0.11267 0.09456 0.25246 1.17420 0.81431 0.72333 0.73244 0.87517 0.93249 0.92266 0.15497 0.25709 0.22692 0.51757 0.28286 0.51430 0.28889 0.51486 0.28777 0.51650 0.24606 0.51062 0.26197 0.51117 0.27826 0.51147 0.27712 0.51663 0.25160 0.51628 0.24965 0.51124 0.27636 0.51062 0.28569 0.50984 0.25612 0.51646 0.24379 0.51653 0.24800 0.51616 0.25566 0.51145 0.26403 0.50778 0.26333 0.50781 0.26353 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.219158 0.563758 -0.368429 -0.607777 -0.716703 0.381107 0.376849 -0.479601 -0.432409 -0.693914 -0.615758 -0.439886 0.453381 -0.369886 -0.813582 0.199564 0.196809 0.197370 0.237434 0.227411 0.210571 0.211411 0.231763 0.234077 0.212398 0.203693 0.234043 0.239752 0.235472 0.228179 0.224517 0.228888 0.228659 0.00000 1.84522350e-02 3.75385569e-02 7.18979432e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0469 0.0954 0.0183 0.1079 -79.3106 -83.4705 -96.3454 0.2753 1.3408 0.2649 7.0649 2.9050 -9.9699 0.2753 1.3408 0.2649 49.2133 -8.3700 -3.5482 14.3971 -2.3672 -0.1073 3.4614 -0.3980 -1.9677 -1.3232 -4310.7495 -665.5786 -540.5063 46.5223 27.4723 25.0848 7.1840 5.0474 14.3875 -841.7338 -868.7827 -227.4016 8.4420 4.1782 4.2872 0 -581.6054185 9.375E-9 6.435E-5 5.2525692,2.1597969,-7.4123661,0.2046557,0.9968681,0.1969481 C01 [X(C15H18)] 0.0184522 0.0375386 0.0071898 @ -0.000212512 -0.000007503 -0.000090853 0.000093739 0.000270514 0.000022387 0.000032507 -0.000050110 0.000009365 -0.000102846 -0.000124998 -0.000007379 0.000040226 -0.000040590 0.000057090 0.000018515 0.000013616 0.000006767 0.000206298 0.000059735 -0.000009635 0.000187603 -0.000193686 0.000021934 -0.000215258 -0.000016851 -0.000020752 0.000022159 0.000050671 0.000008735 -0.000132046 0.000018676 0.000001099 0.000001634 -0.000053047 -0.000013093 0.000049920 0.000133913 0.000045332 -0.000048117 -0.000022477 -0.000024338 0.000036923 -0.000011070 0.000018167 0.000038216 -0.000025903 0.000003649 0.000022310 0.000025467 0.000015689 0.000013169 0.000014712 -0.000011967 0.000022215 0.000022361 -0.000003305 -0.000001359 0.000001380 0.000022999 0.000022413 0.000000642 0.000004954 -0.000007797 0.000002655 -0.000009297 -0.000031583 0.000033859 -0.000000030 0.000031922 0.000010993 0.000010021 -0.000011650 -0.000030108 -0.000031923 0.000016328 -0.000027638 0.000001480 -0.000023973 -0.000002774 -0.000003401 -0.000020338 -0.000012824 0.000003841 -0.000019039 -0.000005713 0.000004811 0.000013746 -0.000028160 0.000012606 -0.000007503 0.000025020 -0.000005829 -0.000010987 -0.000005478 -0.000004018 -0.000024835 -0.000025285 -0.000035108 180.16049999999996 AuxInfo=1/0/N:10,15,5,3,14,12,8,9,11,4,13,1,2,7,6/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:33CC3CC3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s6;s2;s7s8;s3;s7;s6;s11;s12s13;s13;s1;s3;s3;s4;s5;s5;s5;s8;s9;s10;s10;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000092454 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:10,15,5,3,14,12,8,9,11,4,13,1,2,7,6/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:33CC3CC3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s6;s2;s7s8;s3;s7;s6;s11;s12s13;s13;s1;s3;s3;s4;s5;s5;s5;s8;s9;s10;s10;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3118.inp" -scrdir="/scratch/" chk=000092454-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 000092454 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000342 0.000076 0.091777 0.030116 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.869097e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 918.6623007847 186 432 186 54 54 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 33 33 33 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 0 180.16049999999996 AuxInfo=1/0/N:10,15,5,3,14,12,8,9,11,4,13,1,2,7,6/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:33CC3CC3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s6;s2;s7s8;s3;s7;s6;s11;s12s13;s13;s1;s3;s3;s4;s5;s5;s5;s8;s9;s10;s10;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531837 0.000000 1.557571 2.569072 0.000000 2.561975 1.402413 3.168584 0.000000 1.552869 2.546195 2.557193 3.159893 0.000000 3.887644 2.476105 4.507986 1.431587 4.484314 0.000000 4.413290 2.881711 5.226524 2.486359 5.183485 1.448415 0.000000 2.572692 1.435292 3.671699 2.435095 3.624767 2.835261 2.460553 0.000000 3.866379 2.471977 4.853517 2.829448 4.801009 2.472953 1.432377 1.397303 0.000000 2.597088 3.126811 1.543301 3.785779 3.951143 4.856571 5.322678 3.798060 4.842441 0.000000 5.848457 4.316756 6.616870 3.793032 6.570096 2.488642 1.435360 3.785296 2.513198 6.616266 0.000000 5.073594 3.797110 5.493529 2.511948 5.479701 1.435634 2.475613 4.270554 3.776108 5.879290 2.830949 0.000000 6.676169 5.173506 7.305473 4.312063 7.267181 2.880752 2.475682 4.936213 3.793738 7.381132 1.399018 2.470428 0.000000 6.322916 4.938232 6.793760 3.781692 6.770319 2.462135 2.839390 5.110708 4.271396 7.035525 2.438670 1.394072 1.439489 0.000000 8.177509 6.664453 8.803783 5.829970 8.761720 4.398498 3.877186 6.312635 5.063102 8.805811 2.550047 3.847873 1.518120 2.558159 0.000000 1.110143 2.145284 2.161842 3.440818 2.165079 4.621316 4.850917 2.594497 3.990797 2.777335 6.263600 5.921797 7.253538 7.083398 8.714993 0.000000 2.175964 3.505594 1.108979 4.157758 2.700037 5.543010 6.273794 4.563609 5.829496 2.181459 7.680534 6.496436 8.374070 7.826493 9.879650 2.511080 0.000000 2.187056 2.815796 1.108824 2.889824 2.824521 4.202622 5.180616 4.116616 5.114015 2.182295 6.505969 4.943459 6.993046 6.288202 8.485207 3.080662 1.774878 0.000000 2.777241 2.171197 3.034225 1.097909 3.053384 2.176890 3.471474 3.439047 3.927253 3.899748 4.662666 2.729077 4.939891 4.117094 6.431236 3.832091 3.905592 2.413764 0.000000 2.207865 2.780240 3.527467 3.441328 1.104816 4.562103 5.071498 3.542590 4.614623 4.786904 6.392086 5.598138 7.149625 6.781442 8.593569 2.528754 3.728389 3.836469 3.546520 0.000000 2.201912 3.507465 2.794435 4.193792 1.106265 5.556337 6.248152 4.514835 5.776995 4.203406 7.648943 6.530124 8.362133 7.843798 9.860702 2.498908 2.474368 3.183268 3.988212 1.792631 0.000000 2.205456 2.845005 2.827015 2.938773 1.106095 4.238147 5.198242 4.123756 5.120201 4.302279 6.520297 4.985953 7.014655 6.321841 8.503106 3.096903 3.046255 2.643709 2.489081 1.784949 1.787781 0.000000 2.756058 2.185119 3.883050 3.423690 3.833291 3.932403 3.453150 1.097174 2.163271 3.890148 4.673265 5.367727 5.911601 6.182195 7.223003 2.311116 4.606684 4.572577 4.340737 3.690420 4.534253 4.569655 0.000000 4.739449 3.464529 5.749380 3.926366 5.689935 3.467031 2.186120 2.167204 1.096943 5.589367 2.745456 4.657351 4.139442 4.913719 5.175980 4.664738 6.685660 6.109596 5.024191 5.405766 6.613401 6.107850 2.493892 0.000000 3.555308 4.128640 2.199234 4.583762 4.750579 5.618228 6.187911 4.864007 5.830257 1.105580 7.418812 6.477595 8.071743 7.628631 9.465276 3.792133 2.526795 2.523697 4.515934 5.684134 4.872831 4.969857 4.983671 6.578649 0.000000 2.865089 3.513819 2.197584 4.464539 4.249040 5.498238 5.732039 3.862856 4.988653 1.106791 7.025063 6.656216 7.942417 7.757743 9.341392 2.592487 2.543167 3.108405 4.738401 4.962057 4.378707 4.836384 3.640733 5.572294 1.787123 0.000000 2.867561 2.810592 2.197834 3.300634 4.327053 4.125076 4.488603 3.304393 4.109212 1.104935 5.696668 5.135368 6.450444 6.185013 7.832569 3.142336 3.107538 2.551693 3.598520 5.039484 4.816886 4.591377 3.581996 4.845808 1.787914 1.786135 0.000000 6.457471 4.950600 7.298540 4.667157 7.243545 3.476138 2.184193 4.129436 2.738523 7.180359 1.097767 3.928684 2.164812 3.440332 2.765120 6.711531 8.348155 7.313765 5.616595 6.982773 8.297351 7.320035 4.832840 2.512470 8.020005 7.450083 6.248209 0.000000 5.180973 4.140770 5.412084 2.743067 5.414649 2.187835 3.468714 4.910595 4.656332 5.948240 3.927969 1.097037 3.464302 2.164284 4.721956 6.151891 6.332098 4.677329 2.500726 5.659626 6.394685 4.731856 5.990790 5.614278 6.424715 6.837063 5.327916 5.025714 0.000000 7.232227 5.913960 7.606382 4.670387 7.588715 3.455548 3.936588 6.182209 5.368633 7.879432 3.426544 2.161525 2.190013 1.097238 2.743568 8.054057 8.611477 6.991267 4.820607 7.630752 8.640356 7.028212 7.261380 5.993925 8.385072 8.668584 7.045386 4.340203 2.492304 0.000000 8.510224 6.978648 9.218592 6.333491 9.170170 4.929357 4.100690 6.403182 5.056243 9.126919 2.667185 4.649102 2.180701 3.484246 1.103528 8.922628 10.297944 9.019952 7.063533 8.933768 10.263085 9.032641 7.202058 4.931298 9.838665 9.548686 8.134032 2.418960 5.613218 3.817982 0.000000 8.700409 7.214618 9.397833 6.308428 9.112519 4.900576 4.521909 6.943233 5.737567 9.548097 3.281805 4.195458 2.178934 2.874739 1.106822 9.283685 10.442962 9.026913 6.824446 8.872852 10.217283 8.782098 7.871646 5.887191 10.225367 10.113901 8.625637 3.534806 4.951128 2.796054 1.785803 0.000000 8.705677 7.217066 9.162335 6.309446 9.368042 4.900960 4.524289 6.946620 5.741305 9.058793 3.284829 4.193176 2.178918 2.870974 1.106827 9.285144 10.252387 8.775712 6.824670 9.308093 10.451520 9.058554 7.875383 5.891726 9.612229 9.651337 8.046315 3.540062 4.947689 2.789080 1.786068 1.778764 0.000000 C15H18 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 0 180.16049999999996 AuxInfo=1/0/N:10,15,5,3,14,12,8,9,11,4,13,1,2,7,6/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:33CC3CC3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s6;s2;s7s8;s3;s7;s6;s11;s12s13;s13;s1;s3;s3;s4;s5;s5;s5;s8;s9;s10;s10;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4029136 0.2942314 0.2813199 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= 8001 NPrTT= 40272 LenC2= 7347 LenP2D= 24398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.46D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -581.310402686565 -581.420204427658 -0.109801741093 -581.601234621959 -0.181030194301 -581.599606680591 0.001627941368 -581.604814051296 -0.005207370705 -581.605276399695 -0.000462348400 -581.605288813929 -0.000012414234 -581.605292562885 -0.000003748955 -581.605415504487 -0.000122941603 -581.605415621077 -0.000000116590 -581.605415662003 -0.000000040925 -581.605415844953 -0.000000182951 -581.605415855233 -0.000000010280 -581.605415855453 -0.000000000219 -581.605415855488 -0.000000000036 -581.605415855500 -0.000000000012 -581.605415856 16 5.783873699919e+02 -3.185879658407e+03 1.107224571775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511313. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.13D-15 1.00D-09 XBig12= 5.47D+02 1.52D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.13D-15 1.00D-09 XBig12= 1.32D+02 2.15D+00. 99 vectors produced by pass 2 Test12= 7.13D-15 1.00D-09 XBig12= 4.86D-01 6.31D-02. 99 vectors produced by pass 3 Test12= 7.13D-15 1.00D-09 XBig12= 1.18D-04 1.20D-03. 50 vectors produced by pass 4 Test12= 7.13D-15 1.00D-09 XBig12= 1.17D-08 1.26D-05. 4 vectors produced by pass 5 Test12= 7.13D-15 1.00D-09 XBig12= 1.57D-12 8.12D-08. 2 vectors produced by pass 6 Test12= 7.13D-15 1.00D-09 XBig12= 1.36D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 452 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.168 9.333 155.670 -10.307 -3.642 99.669 446.283 33.504 339.064 -27.894 -16.195 147.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1868.700S 2017-06-20T00:19:14.000+02:00 -9.91167 -9.90925 -9.90902 -9.90570 -9.90238 -9.90083 -9.90002 -9.89988 -9.89888 -9.89721 -9.89633 -9.89004 -9.88877 -9.88031 -9.87495 -0.78966 -0.75336 -0.72033 -0.69726 -0.67499 -0.64970 -0.64694 -0.61299 -0.56536 -0.55669 -0.53829 -0.53136 -0.49665 -0.45398 -0.44899 -0.42054 -0.40391 -0.39281 -0.38235 -0.37649 -0.37048 -0.36994 -0.36393 -0.35892 -0.35169 -0.34048 -0.33400 -0.32480 -0.31431 -0.30918 -0.29455 -0.29024 -0.28563 -0.27530 -0.27116 -0.26805 -0.24622 -0.20890 -0.18498 -0.06304 -0.03378 -0.00430 0.05158 0.08678 0.09529 0.09822 0.10680 0.11268 0.11522 0.12084 0.12897 0.13081 0.14274 0.14665 0.15181 0.16320 0.16547 0.16694 0.17082 0.18216 0.18771 0.18944 0.19011 0.19341 0.20095 0.20892 0.21646 0.21808 0.23123 0.24067 0.24940 0.25095 0.25651 0.26004 0.27349 0.27912 0.29022 0.29453 0.30528 0.30795 0.31744 0.32238 0.33953 0.34151 0.35000 0.35818 0.36783 0.37151 0.37479 0.38135 0.38892 0.39023 0.39611 0.40176 0.40688 0.40848 0.41478 0.43352 0.43986 0.44362 0.45532 0.47252 0.47860 0.48993 0.49878 0.51418 0.52394 0.53624 0.54622 0.55496 0.58156 0.58662 0.59982 0.61221 0.65068 0.66688 0.66949 0.67892 0.72342 0.76556 0.76961 0.81899 0.82795 0.86211 0.89119 0.89412 0.92783 0.95020 0.95881 0.96822 0.98398 0.99512 1.01735 1.02850 1.03387 1.06121 1.06763 1.07750 1.09000 1.10610 1.11614 1.12768 1.13639 1.15530 1.17480 1.17956 1.20889 1.23098 1.23620 1.27702 1.32358 1.33951 1.38188 1.41915 1.43248 1.48365 22.30260 22.47819 22.53387 22.57235 22.59258 22.60626 22.63052 22.63985 22.66143 22.69391 22.70489 22.72846 22.76415 22.78408 22.80991 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.219387 0.563769 -0.368367 -0.607640 -0.716625 0.381018 0.376741 -0.479638 -0.432323 -0.693845 -0.615662 -0.439778 0.453354 -0.369934 -0.813575 0.199610 0.196805 0.197364 0.237407 0.227410 0.210566 0.211401 0.231771 0.234051 0.212385 0.203679 0.234022 0.239726 0.235442 0.228191 0.224514 0.228888 0.228659 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C C C C C C C C C C -0.019777 0.563769 0.025801 -0.370233 -0.067247 0.381018 0.376741 -0.247867 -0.198272 -0.043759 -0.375936 -0.204336 0.453354 -0.141743 -0.131514 0.00000 -1.79488418e-02 -3.71091780e-02 9.80666340e-03 2.50168359e+02 9.33310293e+00 1.55670261e+02 -1.03070470e+01 -3.64150978e+00 9.96694827e+01 -11.3882 -7.3146 -5.7721 -0.0003 0.0002 0.0005 18.8189 47.1015 89.4472 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0755 47.0382 89.4373 99.9807 140.7990 144.5224 183.5921 199.3896 217.1117 237.7904 247.9075 279.6444 351.6365 388.0456 403.7608 409.4301 444.8502 481.3683 494.1226 520.4627 568.1054 581.9412 657.9727 677.3537 735.4239 778.6037 790.0585 810.1651 815.8062 833.8908 850.4500 898.6213 910.3984 914.3519 953.6707 961.8749 968.7306 975.4287 999.3880 1004.9591 1027.6018 1049.6269 1083.3874 1097.9655 1131.0028 1141.2201 1162.1944 1186.0575 1191.7280 1238.5706 1250.1987 1262.6506 1276.8326 1288.6149 1322.6438 1332.3134 1359.5497 1385.7582 1388.9587 1396.9268 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