Gaussian 09 GINC-KIMIK2064 CBGUSER 000222209 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.13549999999987 0 1 AuxInfo=1/0/N:18,19,12,13,16,17,9,10,7,8,11,14,15,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:35OOOO1O1O1C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1s8;s4s7s8;s9;s10;s2s5s7;s3s6s8;s2;s3;s16;s17;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12710.inp" -scrdir="/scratch/" chk=000222209.chk nprocshared=4 mem=3GB #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 000222209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 10 12 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 19 19 9 10 14 16 15 17 11 14 15 9 11 14 10 11 15 12 13 20 21 22 23 24 25 18 26 27 19 28 29 30 31 32 33 34 35 1.3927 1.3905 1.3818 1.4628 1.3641 1.4665 1.206 1.2037 1.213 1.3512 1.4887 1.4803 1.3543 1.4855 1.4806 1.4762 1.4753 1.1041 1.1029 1.1092 1.1038 1.1123 1.1025 1.5147 1.1053 1.1054 1.5138 1.1042 1.1066 1.0956 1.0971 1.1012 1.0973 1.0966 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 15 9 9 11 10 10 11 1 1 7 1 1 8 4 4 7 9 9 9 20 20 21 10 10 10 23 23 24 2 2 5 3 3 6 2 2 2 18 18 26 3 3 3 19 19 28 16 16 16 30 30 31 17 17 17 33 33 34 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 16 17 11 14 14 11 15 15 7 12 12 8 13 13 7 8 8 20 21 22 21 22 22 23 24 25 24 25 25 5 7 7 6 8 8 18 26 27 26 27 27 19 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 119.1284 117.8072 118.0045 122.0106 121.0702 116.9107 121.892 119.5593 118.5015 121.8554 108.7778 129.3657 121.9666 108.8223 129.2111 123.3621 124.2032 112.3541 111.5752 112.6722 110.7163 107.0373 106.9958 107.565 111.7654 110.8055 112.8 106.5496 107.0689 107.5325 122.4148 108.2378 129.3052 123.085 110.1134 126.7449 110.1305 108.4393 100.7803 112.6046 113.4309 110.7297 110.0618 108.498 100.1717 112.9138 113.5035 110.8624 111.9269 111.2609 110.9912 107.7256 107.5653 107.1517 111.566 111.3423 111.1036 107.7233 107.4277 107.4748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 16 16 14 14 14 17 17 15 15 15 11 11 14 14 9 9 14 14 9 9 11 11 11 11 15 15 10 10 15 15 10 10 11 11 1 1 1 7 7 7 1 1 1 8 8 8 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 9 10 10 14 14 16 16 16 15 15 17 17 17 9 9 9 9 11 11 11 11 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 7 12 8 13 5 7 18 26 27 6 8 19 28 29 1 12 1 12 4 8 4 8 2 5 2 5 1 13 1 13 4 7 4 7 3 6 3 6 20 21 22 20 21 22 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2.9814 -176.6664 -3.0067 176.9322 4.5013 -177.6574 -77.9192 45.7053 162.0202 6.6794 -175.8929 -77.7633 46.241 162.4437 3.7172 -176.7141 -177.375 2.1937 167.4487 -9.4074 -11.5022 171.6417 -63.5753 114.0695 115.3861 -66.9691 -3.6743 176.4002 178.8605 -1.065 -167.4521 9.373 10.039 -173.1359 -130.9289 46.3814 51.5201 -131.1697 102.6898 -17.7505 -138.2583 -76.9232 162.6364 42.1287 -98.9968 142.3296 21.7123 80.9363 -37.7372 -158.3545 -52.9652 -173.5489 67.227 -174.1318 65.2845 -53.9396 59.1192 -61.4645 179.3115 -50.9034 -171.2926 68.9471 -172.3073 67.3035 -52.4568 60.4324 -59.9568 -179.7171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9297 LenP2D= 29696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.39D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00058 0.00191 0.00387 0.00558 0.00593 0.00805 0.01057 0.01121 0.01580 0.01648 0.01832 0.01904 0.01964 0.02145 0.02208 0.02385 0.04452 0.05063 0.05109 0.05323 0.05518 0.05621 0.05638 0.05775 0.05846 0.05852 0.06100 0.07384 0.07403 0.07614 0.07653 0.11611 0.11686 0.13745 0.13790 0.15194 0.15802 0.15936 0.15966 0.15996 0.16003 0.16006 0.16013 0.16025 0.16126 0.16153 0.16288 0.20262 0.20801 0.22489 0.24346 0.24678 0.24847 0.24922 0.24983 0.25013 0.25046 0.25506 0.25575 0.26280 0.26582 0.27980 0.29184 0.30894 0.31014 0.32018 0.32475 0.32918 0.33011 0.33096 0.33119 0.33224 0.33264 0.33351 0.33400 0.33507 0.33569 0.33686 0.33843 0.34011 0.34055 0.34135 0.34253 0.35082 0.35222 0.35895 0.36192 0.36409 0.37287 0.45636 0.46226 0.47629 0.51462 0.52441 0.56319 0.82068 0.98860 1.01952 RFO step: Lambda=-2.78992122D-08. 1 2 0.00098471 0.00000098 0.00000082 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.66011 2.65421 2.64391 2.83493 2.61173 2.82959 2.39688 2.35991 2.37670 2.59584 2.81270 2.83524 2.60505 2.81399 2.83663 2.83383 2.83410 2.08857 2.08766 2.07572 2.08948 2.07532 2.08706 2.89366 2.08582 2.08123 2.89312 2.08608 2.08076 2.08682 2.08967 2.08421 2.08559 2.08987 2.08420 2.11452 2.02411 2.04084 2.12104 2.12465 2.03742 2.11394 2.09097 2.07671 2.10231 1.92672 2.25406 2.10590 1.92697 2.25015 2.12948 2.15324 1.99907 1.92526 1.92128 1.93483 1.87588 1.91133 1.89404 1.92441 1.93411 1.91697 1.91658 1.87367 1.89692 2.16234 1.94292 2.17773 2.16475 1.92538 2.19294 1.93838 1.88876 1.80238 1.94438 1.95930 1.92466 1.93199 1.89237 1.80084 1.94672 1.95999 1.92571 1.93972 1.91159 1.93494 1.88409 1.90678 1.88521 1.93482 1.91243 1.93610 1.88748 1.90354 1.88822 0.04296 -3.08548 -0.02943 3.09442 0.02230 -3.09868 -1.49791 0.64149 2.68177 0.10745 -3.04920 -1.55308 0.58757 2.62986 0.04411 -3.11339 -3.08394 0.04175 2.95398 -0.13272 -0.20051 2.99598 -1.07943 2.08299 2.07508 -1.04568 -0.07045 3.09252 3.13200 0.01178 -2.94031 0.14554 0.14091 -3.05642 -2.31299 0.81324 0.88816 -2.26879 1.07883 -0.98843 -3.08423 -2.04814 2.16779 0.07199 -1.16533 2.99216 0.89604 1.95664 -0.16905 -2.26517 -0.98423 -3.06448 1.14004 -3.09112 1.11182 -0.96685 1.02373 -1.05652 -3.13518 -0.95775 -3.03968 1.15986 -3.06644 1.13481 -0.94884 1.04471 -1.03723 -3.12087 0.00001 0.00003 0.00000 0.00002 -0.00006 0.00002 -0.00006 0.00002 0.00006 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00008 0.00002 0.00012 -0.00018 0.00011 -0.00008 0.00004 0.00011 0.00002 0.00010 0.00002 -0.00001 0.00008 0.00008 0.00001 -0.00005 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00003 -0.00003 0.00011 -0.00008 0.00004 -0.00003 -0.00001 0.00003 -0.00010 0.00007 -0.00004 -0.00007 0.00012 0.00007 -0.00005 -0.00003 -0.00004 -0.00004 0.00005 -0.00004 0.00006 0.00001 0.00000 0.00005 0.00002 0.00010 0.00003 -0.00021 0.00000 0.00007 -0.00007 0.00003 0.00012 -0.00014 -0.00016 0.00000 0.00003 0.00006 0.00006 0.00000 0.00015 -0.00008 -0.00007 0.00005 -0.00002 -0.00004 0.00003 0.00008 -0.00005 0.00006 -0.00004 -0.00008 0.00004 -0.00014 0.00008 -0.00001 0.00004 0.00000 0.00001 0.00005 -0.00001 0.00006 -0.00003 0.00000 -0.00072 -0.00075 -0.00074 -0.00045 -0.00034 0.00102 0.00113 0.00101 0.00002 -0.00002 -0.00009 -0.00013 -0.00021 -0.00005 -0.00011 0.00005 0.00113 0.00116 0.00102 0.00105 -0.00003 -0.00011 0.00003 -0.00006 0.00022 0.00006 0.00016 0.00000 -0.00036 -0.00024 -0.00031 -0.00019 0.00081 0.00090 0.00089 0.00084 0.00094 0.00092 0.00225 0.00208 0.00230 0.00232 0.00216 0.00237 -0.00055 -0.00069 -0.00061 -0.00048 -0.00062 -0.00055 -0.00057 -0.00071 -0.00063 -0.00024 -0.00016 -0.00012 -0.00028 -0.00020 -0.00015 -0.00025 -0.00016 -0.00012 0.00003 0.00003 0.00001 -0.00001 -0.00003 0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00004 -0.00004 -0.00003 0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00006 -0.00004 -0.00002 0.00005 -0.00003 0.00000 0.00005 -0.00005 0.00000 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00007 -0.00004 -0.00007 -0.00001 0.00001 0.00004 0.00007 -0.00004 -0.00009 0.00000 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00002 -0.00001 0.00008 0.00025 -0.00014 -0.00004 -0.00016 -0.00013 -0.00031 -0.00031 -0.00031 0.00002 -0.00004 0.00031 0.00033 0.00030 0.00009 -0.00011 0.00017 -0.00003 -0.00014 -0.00019 -0.00021 -0.00026 0.00015 0.00018 0.00022 0.00025 0.00002 -0.00010 0.00007 -0.00005 0.00008 0.00014 0.00003 0.00009 -0.00003 -0.00009 0.00002 -0.00005 -0.00022 -0.00018 -0.00021 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-0.00003 0.00006 -0.00001 0.00009 0.00029 -0.00015 0.00002 -0.00019 -0.00013 -0.00104 -0.00106 -0.00105 -0.00043 -0.00038 0.00133 0.00145 0.00131 0.00011 -0.00013 0.00008 -0.00016 -0.00035 -0.00025 -0.00032 -0.00021 0.00127 0.00133 0.00124 0.00130 -0.00001 -0.00021 0.00010 -0.00010 0.00030 0.00020 0.00019 0.00009 -0.00039 -0.00033 -0.00029 -0.00023 0.00059 0.00073 0.00068 0.00081 0.00095 0.00090 0.00229 0.00213 0.00230 0.00248 0.00232 0.00248 -0.00049 -0.00061 -0.00054 -0.00041 -0.00054 -0.00047 -0.00054 -0.00067 -0.00060 -0.00025 -0.00017 -0.00011 -0.00028 -0.00020 -0.00014 -0.00031 -0.00023 -0.00017 2.66011 2.65432 2.64394 2.83504 2.61153 2.82971 2.39677 2.35994 2.37681 2.59584 2.81284 2.83522 2.60501 2.81407 2.83668 2.83384 2.83408 2.08859 2.08766 2.07571 2.08945 2.07531 2.08708 2.89363 2.08581 2.08123 2.89309 2.08609 2.08075 2.08681 2.08968 2.08422 2.08560 2.08987 2.08417 2.11454 2.02404 2.04077 2.12099 2.12481 2.03730 2.11398 2.09098 2.07665 2.10234 1.92665 2.25410 2.10586 1.92691 2.25026 2.12957 2.15319 1.99903 1.92522 1.92123 1.93486 1.87581 1.91142 1.89410 1.92439 1.93417 1.91698 1.91669 1.87369 1.89675 2.16231 1.94301 2.17767 2.16477 1.92550 2.19281 1.93829 1.88872 1.80235 1.94442 1.95937 1.92469 1.93221 1.89225 1.80068 1.94677 1.96000 1.92570 1.93975 1.91166 1.93488 1.88414 1.90675 1.88514 1.93488 1.91231 1.93614 1.88745 1.90360 1.88821 0.04305 -3.08518 -0.02958 3.09444 0.02210 -3.09882 -1.49895 0.64043 2.68072 0.10702 -3.04958 -1.55175 0.58902 2.63116 0.04422 -3.11351 -3.08386 0.04159 2.95363 -0.13296 -0.20082 2.99577 -1.07816 2.08432 2.07633 -1.04438 -0.07046 3.09230 3.13210 0.01168 -2.94001 0.14574 0.14110 -3.05633 -2.31338 0.81291 0.88787 -2.26902 1.07941 -0.98770 -3.08355 -2.04734 2.16874 0.07289 -1.16304 2.99429 0.89834 1.95912 -0.16673 -2.26269 -0.98472 -3.06510 1.13949 -3.09153 1.11128 -0.96732 1.02319 -1.05719 -3.13578 -0.95800 -3.03986 1.15975 -3.06672 1.13461 -0.94897 1.04440 -1.03745 -3.12104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000011 0.005605 0.000985 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.665889e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 10 12 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 19 19 9 10 14 16 15 17 11 14 15 9 11 14 10 11 15 12 13 20 21 22 23 24 25 18 26 27 19 28 29 30 31 32 33 34 35 1.4077 1.4045 1.3991 1.5002 1.3821 1.4974 1.2684 1.2488 1.2577 1.3737 1.4884 1.5003 1.3785 1.4891 1.5011 1.4996 1.4997 1.1052 1.1047 1.0984 1.1057 1.0982 1.1044 1.5313 1.1038 1.1013 1.531 1.1039 1.1011 1.1043 1.1058 1.1029 1.1036 1.1059 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 14 15 9 9 11 10 10 11 1 1 7 1 1 8 4 4 7 9 9 9 20 20 21 10 10 10 23 23 24 2 2 5 3 3 6 2 2 2 18 18 26 3 3 3 19 19 28 16 16 16 30 30 31 17 17 17 33 33 34 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 16 17 11 14 14 11 15 15 7 12 12 8 13 13 7 8 8 20 21 22 21 22 22 23 24 25 24 25 25 5 7 7 6 8 8 18 26 27 26 27 27 19 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 121.1528 115.973 116.9317 121.5267 121.7337 116.7354 121.1196 119.8036 118.9866 120.4536 110.393 129.1483 120.6594 110.4073 128.924 122.0104 123.3718 114.538 110.3094 110.0815 110.8577 107.4798 109.5113 108.5205 110.2608 110.8166 109.834 109.8118 107.3536 108.6852 123.893 111.321 124.7746 124.0313 110.3163 125.6462 111.061 108.2177 103.2689 111.4046 112.2599 110.2747 110.6952 108.4248 103.1807 111.5389 112.299 110.3351 111.1378 109.5258 110.8636 107.9507 109.2506 108.0147 110.8572 109.5741 110.9303 108.1446 109.065 108.1869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 16 16 14 14 14 17 17 15 15 15 11 11 14 14 9 9 14 14 9 9 11 11 11 11 15 15 10 10 15 15 10 10 11 11 1 1 1 7 7 7 1 1 1 8 8 8 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 9 9 10 10 14 14 16 16 16 15 15 17 17 17 9 9 9 9 11 11 11 11 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 7 12 8 13 5 7 18 26 27 6 8 19 28 29 1 12 1 12 4 8 4 8 2 5 2 5 1 13 1 13 4 7 4 7 3 6 3 6 20 21 22 20 21 22 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 2.4614 -176.7848 -1.6861 177.2972 1.2776 -177.5414 -85.824 36.7546 153.6541 6.1565 -174.7065 -88.9851 33.6653 150.6797 2.5273 -178.3838 -176.6969 2.392 169.2507 -7.6042 -11.4881 171.6569 -61.847 119.3465 118.8935 -59.913 -4.0367 177.1881 179.4501 0.675 -168.4675 8.3391 8.0736 -175.1199 -132.5246 46.5953 50.8879 -129.9922 61.8121 -56.6328 -176.7132 -117.35 124.2051 4.1247 -66.7684 171.4381 51.3395 112.1074 -9.6861 -129.7847 -56.3924 -175.5819 65.3194 -177.1079 63.7026 -55.3961 58.6556 -60.5339 -179.6326 -54.8749 -174.1611 66.4549 -175.6941 65.0198 -54.3643 59.8575 -59.4286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:18,19,12,13,16,17,9,10,7,8,11,14,15,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:35OOOO1O1O1C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1s8;s4s7s8;s9;s10;s2s5s7;s3s6s8;s2;s3;s16;s17;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.227902 0.000000 4.610326 6.259292 0.000000 4.073126 3.683798 2.889314 0.000000 4.671244 2.267448 5.453101 3.253289 0.000000 4.361882 6.808886 2.266851 3.874623 6.722782 0.000000 2.398215 2.319638 4.229032 2.375946 2.428497 4.822010 0.000000 2.400318 4.639009 2.332814 2.382263 4.514467 2.410887 2.470868 0.000000 1.392655 2.919275 4.892531 3.578567 3.424974 5.094283 1.351177 2.786900 0.000000 1.390495 4.918984 3.443601 3.583856 5.079359 3.002454 2.784110 1.354288 2.399625 0.000000 2.877503 3.415877 2.886500 1.205954 3.188834 3.580175 1.488698 1.485522 2.484833 2.483273 0.000000 2.332892 3.101052 6.336342 4.914774 3.918762 6.496445 2.556424 4.242393 1.476249 3.646091 3.903651 0.000000 2.330992 6.313140 4.102118 4.920019 6.520609 3.080081 4.238930 2.556673 3.646387 1.475258 3.900100 4.632898 0.000000 3.758544 1.381751 5.205036 2.848532 1.203719 6.093607 1.480282 3.825803 2.466048 4.262488 2.530265 3.054441 5.714614 0.000000 3.747716 5.915379 1.364107 2.892847 5.598333 1.212989 3.841060 1.480598 4.266556 2.450439 2.549124 5.717312 3.020890 5.060633 0.000000 5.663213 1.462769 7.438208 4.722713 2.725060 8.139386 3.697768 6.018435 4.322494 6.370704 4.696135 4.261985 7.773166 2.436121 7.223801 0.000000 6.003129 7.594306 1.466527 4.031657 6.717838 2.732369 5.660120 3.709941 6.350626 4.753366 4.264978 7.798961 5.155261 6.556480 2.426958 8.705871 0.000000 6.124571 2.441134 8.309732 5.805702 3.118746 9.127474 4.389100 6.848774 4.747320 7.027146 5.611996 4.284535 8.376793 3.114258 8.147544 1.514712 9.635267 0.000000 6.435086 8.681652 2.442406 5.302649 7.786792 3.106513 6.566531 4.408591 7.023810 5.132108 5.286729 8.413400 5.137822 7.604812 3.105482 9.875736 1.513791 10.702166 0.000000 2.969690 3.562556 6.646782 5.372764 3.850218 7.083536 3.027163 4.767366 2.144100 4.213231 4.392856 1.104129 5.160810 3.288041 6.207243 4.534088 8.106362 4.237570 8.659134 0.000000 2.395672 4.038788 6.863872 5.700501 5.014135 6.713747 3.430013 4.662099 2.156614 3.782920 4.616337 1.102933 4.457780 4.108093 6.089337 5.185255 8.300998 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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13235 0.85926 0.95555 0.89184 1.00558 1.20546 1.23300 0.13469 0.37594 0.45293 1.13237 0.85930 0.94989 0.88134 1.06463 1.20796 1.16457 0.24333 0.42348 0.33420 1.13235 0.85930 0.95130 0.87864 1.15052 1.09704 1.19333 0.33181 0.24231 0.38723 1.13243 0.85922 0.97346 0.83538 1.33754 1.07751 0.99798 0.42302 0.19519 0.32267 1.13246 0.85919 0.97608 0.84021 1.22843 1.05960 1.12025 0.38381 0.25760 0.31581 1.13244 0.85922 0.97036 0.84791 1.15378 1.18211 1.07754 0.26825 0.39485 0.33539 1.17419 0.81379 0.74490 0.46115 0.91025 0.90941 0.84611 -0.05360 -0.08604 0.24402 1.17420 0.81379 0.74411 0.46637 0.90386 0.91486 0.84595 -0.03007 -0.07932 0.24501 1.17447 0.81373 0.77923 0.31258 0.80743 0.91618 0.79762 -0.03405 -0.00027 0.17943 1.17449 0.81369 0.77918 0.32446 0.77529 0.95382 0.78690 -0.02114 -0.01137 0.18118 1.17443 0.81374 0.78416 0.26505 0.92037 0.87124 0.75661 0.04788 0.11817 0.14905 1.17412 0.81429 0.72226 0.72357 0.90267 0.92207 0.94060 0.18279 0.20290 0.21523 1.17411 0.81430 0.72170 0.72448 0.92388 0.90212 0.94071 0.19740 0.18233 0.22136 1.17449 0.81372 0.79704 0.29136 0.86269 0.83735 0.79653 0.09415 0.13815 0.08883 1.17447 0.81374 0.79653 0.27494 0.91796 0.80638 0.77834 0.09734 0.10096 0.11762 1.17441 0.81422 0.75299 0.58995 0.73923 0.90926 0.94118 0.04085 0.14743 0.14688 1.17442 0.81420 0.75408 0.59109 0.75057 0.86525 0.97137 0.05140 0.12791 0.14723 1.17419 0.81438 0.72776 0.67043 0.89818 0.92517 0.91289 0.16457 0.20673 0.18912 1.17419 0.81439 0.72774 0.67036 0.90051 0.92296 0.91312 0.17159 0.20969 0.18456 0.50458 0.24047 0.50481 0.24114 0.50014 0.22912 0.50409 0.24358 0.49705 0.21733 0.50486 0.24285 0.51073 0.25518 0.51502 0.26273 0.51153 0.25994 0.51380 0.25844 0.51253 0.26849 0.51031 0.26298 0.50839 0.23074 0.51090 0.26078 0.51078 0.26408 0.50891 0.23411 1.4165 3.7693 1.1846 4.1973 -88.8233 -108.8662 -112.7931 6.4961 -12.3367 2.0947 14.6709 -5.3720 -9.2989 6.4961 -12.3367 2.0947 50.2558 90.9850 65.8033 -29.1032 -12.9896 24.0691 4.9975 23.1542 20.6675 17.4680 -5640.0431 -1596.4992 -483.8196 13.0653 123.9266 -18.4607 -35.0243 361.2492 -15.0182 -1155.7763 -1092.8265 -356.6149 40.7549 90.1362 -29.9897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:18,19,12,13,16,17,9,10,7,8,11,14,15,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:35OOOO1O1O1C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1s8;s4s7s8;s9;s10;s2s5s7;s3s6s8;s2;s3;s16;s17;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.344613 0.000000 4.673392 6.375515 0.000000 4.126209 3.771339 2.900373 0.000000 4.713047 2.337867 5.375491 3.133276 0.000000 4.418927 6.952980 2.331841 3.939955 6.700183 0.000000 2.414249 2.394777 4.292088 2.413625 2.438815 4.887499 0.000000 2.418216 4.762950 2.367269 2.429828 4.477580 2.456725 2.504739 0.000000 1.407670 3.014648 4.980948 3.645690 3.493804 5.176887 1.373662 2.836005 0.000000 1.404546 5.062698 3.509230 3.656512 5.102512 3.052388 2.831021 1.378531 2.449474 0.000000 2.866467 3.509286 2.924097 1.268377 3.123965 3.631577 1.488417 1.489097 2.498106 2.497920 0.000000 2.387776 3.180309 6.448523 4.997006 4.049411 6.605665 2.595523 4.316369 1.499597 3.721959 3.938752 0.000000 2.385577 6.488181 4.174769 5.011030 6.570838 3.129036 4.312038 2.597589 3.723255 1.499741 3.938057 4.739319 0.000000 3.803345 1.399096 5.256868 2.858132 1.248809 6.161598 1.500344 3.867895 2.511174 4.328736 2.544733 3.112010 5.808552 0.000000 3.791314 6.043170 1.382068 2.929965 5.543422 1.257695 3.890438 1.501081 4.336837 2.492104 2.576254 5.813646 3.069921 5.109532 0.000000 5.814711 1.500180 7.520161 4.782209 2.770243 8.285817 3.782484 6.143395 4.450151 6.533989 4.786479 4.396958 7.974414 2.458947 7.342128 0.000000 6.091562 7.721657 1.497355 4.052361 6.655848 2.782463 5.745461 3.764305 6.464110 4.838484 4.326621 7.938761 5.243513 6.628011 2.454955 8.791855 0.000000 6.312261 2.499262 8.471006 5.931614 3.332004 9.329466 4.533886 7.025901 4.913547 7.232292 5.756461 4.444334 8.616090 3.233383 8.326363 1.531257 9.809363 0.000000 6.628042 8.852901 2.491225 5.352103 7.704594 3.360139 6.697309 4.553814 7.207532 5.332830 5.389426 8.623150 5.377554 7.693331 3.256651 9.986085 1.530973 10.886060 0.000000 2.675411 4.097562 6.743415 5.650970 4.542748 7.000660 3.284622 4.734416 2.149615 3.998253 4.536023 1.105226 4.821318 3.822519 6.185250 5.207830 8.229887 5.026066 8.746459 0.000000 2.631685 3.687080 7.038690 5.607292 4.974058 6.845162 3.315947 4.758828 2.146370 3.992436 4.538734 1.104742 4.810073 3.913507 6.223210 4.893083 8.498682 4.990337 9.179120 1.781986 0.000000 3.341982 2.510514 6.931299 5.101673 3.560441 7.296601 2.759222 4.931793 2.151345 4.576567 4.235826 1.098423 5.725638 2.698923 6.424064 3.496742 8.417563 3.375717 9.214443 1.799720 1.788265 0.000000 2.712909 6.963343 4.610491 5.643699 6.849531 3.930264 4.745969 3.258703 4.033138 2.149488 4.524591 4.870421 1.105703 6.192350 3.741747 8.420560 5.668906 8.899514 5.574961 4.697547 5.027178 5.892143 0.000000 3.335036 7.145407 3.783111 5.118167 7.105671 2.362866 4.926121 2.762207 4.574252 2.150798 4.234019 5.721514 1.098213 6.410860 2.654361 8.615606 4.601255 9.375532 4.632613 5.857486 5.813802 6.658312 1.803270 0.000000 2.587094 6.675668 5.128494 5.638404 7.113662 3.782881 4.734084 3.341599 3.956151 2.143120 4.545818 4.756537 1.104424 6.209806 3.907738 8.174959 6.172291 8.803538 6.357380 4.899692 4.570941 5.783547 1.780674 1.789684 0.000000 6.268767 2.122305 7.252778 4.490283 2.453529 8.255423 4.003755 6.206054 4.931275 6.804405 4.753667 5.119835 8.289921 2.570953 7.259384 1.103768 8.427356 2.190138 9.671827 5.876082 5.732740 4.291128 8.743058 8.834010 8.609949 0.000000 6.298098 2.054732 8.103666 5.281985 3.761882 8.644570 4.412538 6.646056 5.006717 7.011444 5.334816 4.918143 8.411224 3.277810 7.811722 1.101340 9.334199 2.198947 10.589408 5.832106 5.198267 4.061122 8.952834 9.029828 8.499290 1.809347 0.000000 6.351369 7.932837 2.122626 4.243506 7.137507 2.467703 6.061307 3.988088 6.772836 5.051369 4.587760 8.269845 5.385322 6.978107 2.564950 9.020655 1.103907 10.150755 2.191674 8.665969 8.717129 8.762153 5.978081 4.635809 6.184590 8.685583 9.445011 0.000000 6.699644 7.776272 2.050941 4.072238 6.486277 3.766749 5.984812 4.363902 6.871279 5.557139 4.594925 8.324778 6.142327 6.643942 3.257141 8.698200 1.101088 9.717192 2.198987 8.631985 8.972715 8.680994 6.534995 5.595639 7.088863 8.204815 9.275494 1.809918 0.000000 6.121307 2.741982 8.870537 6.415728 4.019901 9.512783 4.702697 7.188231 4.781423 7.192780 6.055117 4.020058 8.486210 3.646495 8.575247 2.187188 10.266861 1.104299 11.288656 4.589640 4.392146 2.931630 8.746523 9.324650 8.552283 3.109792 2.552347 10.578761 10.281835 0.000000 7.412620 3.450935 9.378640 6.767431 4.137537 10.303828 5.572141 8.042089 6.012711 8.308453 6.720333 5.532069 9.705992 4.204183 9.296127 2.167819 10.667703 1.105805 11.787060 6.087374 6.034530 4.452248 9.999083 10.446183 9.892984 2.549543 2.540345 11.001243 10.500854 1.787452 0.000000 6.129109 2.807897 8.122721 5.794294 2.860505 9.181479 4.352160 6.810488 4.741214 7.024265 5.572661 4.310390 8.400725 3.054285 8.098191 2.182686 9.468312 1.102914 10.456303 4.698714 5.052250 3.290959 8.571617 9.166529 8.695692 2.515874 3.111806 9.921223 9.342722 1.799726 1.787058 0.000000 6.588894 8.823490 2.716783 5.505356 7.468821 4.024482 6.635836 4.698657 7.112677 5.405771 5.460049 8.456877 5.499752 7.573381 3.648642 9.922023 2.182908 10.694294 1.103649 8.463302 9.104393 9.028730 5.503681 4.909584 6.553894 9.596487 10.620194 3.107273 2.555369 11.110464 11.592492 10.163577 0.000000 7.714893 9.804950 3.443808 6.197021 8.610665 4.182038 7.716421 5.591111 8.280789 6.403021 6.366060 9.708885 6.400083 8.653559 4.230768 10.888303 2.168269 11.829678 1.105909 9.846933 10.260959 10.278824 6.607760 5.585600 7.343414 10.512067 11.472188 2.560777 2.534332 12.275736 12.697458 11.404702 1.789208 0.000000 6.310754 9.004648 2.809474 5.660910 8.077656 2.900919 6.758310 4.414831 7.083680 4.962436 5.500546 8.471501 4.729151 7.911668 3.104151 10.241969 2.183272 11.131653 1.102909 8.571965 8.923043 9.169167 4.925920 3.870498 5.648653 10.039144 10.802643 2.512573 3.112234 11.433941 12.085372 10.741167 1.797119 1.789088 0.000000 0.6845150 0.1978701 0.1641216 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 10731 NPrTT= 55062 LenC2= 9233 LenP2D= 29359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.88D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -954.648581788930 -954.000247447369 0.648334341561 -954.765643930456 -0.765396483087 -954.983803189544 -0.218159259088 -955.061952042185 -0.078148852641 -955.120133696496 -0.058181654311 -955.126294287944 -0.006160591448 -955.127158948028 -0.000864660084 -955.127270440692 -0.000111492664 -955.127292063915 -0.000021623223 -955.127298669704 -0.000006605790 -955.127298503914 0.000000165790 -955.127299191839 -0.000000687925 -955.127299224668 -0.000000032829 -955.127299326931 -0.000000102263 -955.127299328873 -0.000000001942 -955.127299329113 -0.000000000240 -955.127299329197 -0.000000000084 -955.127299329188 0.000000000008 -955.127299329 19 9.519735721738e+02 -5.196116905720e+03 1.808709475024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.57308443e-01 1.48294348e+00 4.66057235e-01 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000846376 -0.002871265 -0.000716981 -0.008286607 0.012191474 -0.014167905 0.017313581 -0.005682301 0.008684961 -0.005794217 -0.084744071 -0.028730337 0.008402508 -0.052854158 0.047195649 -0.049891076 0.026275994 -0.038510689 -0.010675485 -0.015742384 0.001977093 0.002736150 -0.013467010 -0.001186745 0.001534667 0.017744105 0.001842186 0.002663686 0.018924500 0.000014687 0.007830611 0.080843771 0.028180244 0.026274425 0.006183734 -0.002225382 -0.027334292 0.009958327 -0.004278892 -0.004702317 0.043888545 -0.035167083 0.034503739 -0.013822183 0.025073047 0.002815981 -0.002472041 -0.010099070 0.003381434 -0.011314301 0.001474268 0.006654210 -0.002601575 0.008928294 -0.008945930 0.006223549 0.002345053 0.000238723 -0.000685736 0.001915376 -0.004450642 -0.002219674 -0.000040126 -0.003127160 -0.000140516 0.003252533 0.000063893 -0.000679257 0.002380854 0.004521157 -0.000513830 0.004141384 0.004444073 -0.002701406 0.000161422 0.002709928 -0.000167694 -0.000165257 0.005294206 -0.005004200 0.001846017 -0.002198772 -0.000935104 0.000580677 -0.007895443 -0.000408762 -0.002207807 0.000354721 0.006036309 -0.002658256 0.004418593 -0.002526415 -0.002752507 -0.000983868 -0.001387840 0.000532370 0.003143430 -0.001272069 0.004271163 -0.003950524 -0.004655663 0.000224195 -0.000217007 0.000599147 -0.002114434 0.084744071 0.018251871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.148987499045 -955.149081120509 -0.000093621465 -955.149045454393 0.000035666117 -955.149038350002 0.000007104391 -955.149046551092 -0.000008201089 -955.149046626845 -0.000000075753 -955.149046708854 -0.000000082010 -955.149046718881 -0.000000010027 -955.149046719737 -0.000000000856 -955.149046719801 -0.000000000064 -955.149046719863 -0.000000000062 -955.149046720 11 9.507921331679e+02 -5.145596178425e+03 1.784269362406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.855133 -18.810834 -18.804874 -18.767047 -18.763534 -18.740635 -10.039577 -10.037906 -10.013374 -10.012247 -9.995339 -9.960064 -9.954155 -9.943220 -9.943174 -9.921041 -9.915710 -9.900611 -9.893593 -1.040400 -1.011640 -1.009952 -0.940250 -0.934412 -0.931293 -0.782558 -0.763307 -0.711169 -0.701764 -0.689717 -0.673550 -0.613908 -0.607075 -0.584821 -0.560931 -0.538502 -0.519415 -0.491701 -0.476716 -0.452326 -0.443932 -0.436956 -0.423569 -0.417330 -0.407943 -0.402896 -0.399273 -0.398595 -0.396345 -0.382195 -0.377725 -0.367752 -0.366464 -0.360237 -0.358706 -0.354178 -0.347580 -0.346204 -0.339919 -0.335876 -0.326887 -0.319357 -0.299266 -0.292550 -0.266359 -0.261000 -0.256736 -0.237528 -0.232764 -0.224221 -0.199376 -0.088345 -0.086382 -0.062335 -0.025484 0.030938 0.045285 0.063153 0.071050 0.078364 0.090677 0.092483 0.096913 0.101936 0.105945 0.116898 0.126624 0.135018 0.142075 0.143385 0.147862 0.152636 0.156721 0.165173 0.168924 0.173532 0.176156 0.179569 0.187114 0.193335 0.195404 0.198538 0.200310 0.213536 0.222666 0.227260 0.234317 0.243895 0.251141 0.255680 0.262315 0.264926 0.266446 0.271197 0.274087 0.282965 0.284432 0.292112 0.300264 0.304054 0.309893 0.321891 0.334454 0.340932 0.343874 0.349084 0.358946 0.372010 0.380568 0.390009 0.402113 0.415146 0.423698 0.429718 0.436488 0.441705 0.450749 0.460144 0.475636 0.478209 0.490134 0.501586 0.520047 0.528463 0.537053 0.550484 0.553327 0.561750 0.642734 0.659743 0.677529 0.684720 0.711340 0.731382 0.766909 0.788829 0.805935 0.813799 0.820385 0.826199 0.842286 0.855045 0.857497 0.866344 0.870431 0.877614 0.887140 0.892824 0.904005 0.928451 0.944475 0.969008 0.976233 0.998749 1.007639 1.014007 1.027535 1.051763 1.067019 1.074208 1.079230 1.083904 1.085307 1.092850 1.107460 1.121783 1.134441 1.150368 1.164223 1.185863 1.201075 1.255453 1.260307 1.281834 1.292629 1.298649 1.351476 1.641726 1.674615 1.681649 1.703015 1.729809 1.748698 22.289355 22.466694 22.482842 22.486572 22.532087 22.563829 22.575343 22.607759 22.613592 22.618062 22.622883 22.704319 22.714658 41.476412 41.500675 41.501419 41.535451 41.554729 41.571429 29.114713 29.115875 29.115388 29.116739 29.117034 29.116970 15.955494 15.955709 15.956001 15.955993 15.955212 15.959675 15.959642 15.951132 15.951534 15.954594 15.954479 15.956856 15.956875 2.547144 2.487249 2.483811 2.629387 2.803927 2.807540 1.688394 1.821392 1.566640 1.558689 1.448248 1.593161 1.694189 1.674015 1.678996 1.772049 1.650625 1.599210 1.628890 1.636325 1.465538 1.311516 1.478685 1.554540 1.710444 1.530643 1.477230 1.728615 1.319401 1.608615 1.298507 1.458586 1.238517 1.310138 1.402772 2.304248 1.454685 1.489664 1.718902 1.600185 1.558579 1.520771 1.728079 1.916215 1.921587 1.453476 2.341532 2.324785 2.317306 2.353457 2.193631 2.415418 2.002178 1.981688 2.338491 2.169474 2.393242 2.284364 2.131686 1.778843 1.522747 1.281931 1.312677 1.258633 1.241570 1.157809 1.222286 1.454999 1.238961 1.594827 1.672610 0.931373 1.486102 1.367426 1.298004 1.188404 1.114533 1.386843 1.319825 1.487802 1.456982 1.728173 1.562852 1.621756 1.607661 1.597884 1.622452 1.478745 2.058315 1.391634 1.324928 1.691754 1.624969 1.464581 1.446126 1.667635 1.855229 1.575230 1.654709 1.737137 1.627210 1.798684 1.866160 1.906534 1.847581 2.112014 1.525986 1.595349 2.029541 1.723949 2.065665 2.569091 2.554682 1.990532 2.530165 2.880192 2.051688 2.302318 1.772233 2.148070 2.240452 1.852235 2.255000 2.492957 2.227164 2.059566 2.562559 3.003223 2.723636 2.548361 2.564040 2.295975 2.406118 2.371206 2.571414 2.694503 2.567593 2.658262 2.724191 2.725534 2.687153 2.768991 2.733829 2.753294 2.774189 2.757690 2.798741 2.760565 2.794598 2.874281 2.787623 2.627596 2.839549 2.792152 2.809412 2.861759 2.837209 2.800237 2.872538 2.589150 2.610833 2.560186 2.609354 2.665069 2.586423 2.786749 2.999121 2.911267 2.739196 2.764576 2.734125 2.890810 2.776527 2.786585 3.094443 3.120154 2.811057 3.251887 5.225416 5.112244 5.065896 5.240866 5.311504 5.344383 57.408993 57.408656 57.407962 57.407328 57.400300 57.401705 57.408770 57.380974 57.382576 57.388091 57.389692 57.401778 57.386925 105.847028 105.849848 105.849420 105.843049 105.840540 105.841942 9.507921331679D+02 PT6560.300S 2017-11-30T23:59:05.000+01:00 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 34 35 O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.246589 -0.261058 -0.223826 -0.154401 -0.173446 -0.221847 0.035818 0.001262 0.253650 0.243506 0.099303 -0.800493 -0.802393 0.105682 0.121718 -0.256415 -0.247536 -0.683418 -0.689108 0.254944 0.254048 0.270745 0.252333 0.285624 0.252286 0.234088 0.222251 0.228522 0.227754 0.218979 0.226714 0.260873 0.228312 0.225137 0.256979 0.00000 -18.74063 -10.03958 -10.03791 -10.01337 -10.01225 -9.99534 -9.96006 -9.95415 -9.94322 -9.94317 -9.92104 -9.91571 -9.90061 -9.89359 -1.04040 -1.01164 -1.00995 -0.94025 -0.93441 -0.93129 -0.78256 -0.76331 -0.71117 -0.70176 -0.68972 -0.67355 -0.61391 -0.60707 -0.58482 -0.56093 -0.53850 -0.51942 -0.49170 -0.47672 -0.45233 -0.44393 -0.43696 -0.42357 -0.41733 -0.40794 -0.40290 -0.39927 -0.39860 -0.39634 -0.38220 -0.37772 -0.36775 -0.36646 -0.36024 -0.35871 -0.35418 -0.34758 -0.34620 -0.33992 -0.33588 -0.32689 -0.31936 -0.29927 -0.29255 -0.26636 -0.26100 -0.25674 -0.23753 -0.23276 -0.22422 -0.19938 -0.08835 -0.08638 -0.06234 -0.02548 0.03094 0.04528 0.06315 0.07105 0.07836 0.09068 0.09248 0.09691 0.10194 0.10594 0.11690 0.12662 0.13502 0.14208 0.14338 0.14786 0.15264 0.15672 0.16517 0.16892 0.17353 0.17616 0.17957 0.18711 0.19334 0.19540 0.19854 0.20031 0.21354 0.22267 0.22726 0.23432 0.24390 0.25114 0.25568 0.26232 0.26493 0.26645 0.27120 0.27409 0.28296 0.28443 0.29211 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6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13233 0.85932 0.95033 0.90160 0.99397 1.21093 1.23531 0.13054 0.38168 0.45165 1.13244 0.85924 0.95374 0.90104 1.05129 1.19454 1.15857 0.24923 0.41665 0.34760 1.13243 0.85924 0.95527 0.89608 1.14197 1.07791 1.19076 0.33783 0.23894 0.39805 1.13255 0.85912 0.97808 0.86277 1.34023 1.03704 0.98508 0.44208 0.22033 0.33833 1.13256 0.85911 0.97968 0.86325 1.23350 1.04728 1.08762 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AuxInfo=1/0/N:18,19,12,13,16,17,9,10,7,8,11,14,15,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:35OOOO1O1O1C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1s8;s4s7s8;s9;s10;s2s5s7;s3s6s8;s2;s3;s16;s17;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000222209 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.13549999999987 0 1 AuxInfo=1/0/N:18,19,12,13,16,17,9,10,7,8,11,14,15,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:35OOOO1O1O1C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1s8;s4s7s8;s9;s10;s2s5s7;s3s6s8;s2;s3;s16;s17;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13811.inp" -scrdir="/scratch/" chk=000222209-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000039 0.056377 0.017536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.834026e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.3856396995 222 520 222 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:18,19,12,13,16,17,9,10,7,8,11,14,15,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:35OOOO1O1O1C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1s8;s4s7s8;s9;s10;s2s5s7;s3s6s8;s2;s3;s16;s17;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.344613 0.000000 4.673391 6.375514 0.000000 4.126209 3.771339 2.900373 0.000000 4.713047 2.337868 5.375490 3.133275 0.000000 4.418926 6.952980 2.331841 3.939955 6.700182 0.000000 2.414249 2.394777 4.292087 2.413625 2.438815 4.887499 0.000000 2.418216 4.762950 2.367269 2.429829 4.477580 2.456724 2.504740 0.000000 1.407670 3.014648 4.980947 3.645690 3.493804 5.176887 1.373662 2.836005 0.000000 1.404546 5.062699 3.509229 3.656512 5.102512 3.052387 2.831021 1.378531 2.449474 0.000000 2.866467 3.509285 2.924097 1.268377 3.123964 3.631577 1.488416 1.489097 2.498106 2.497920 0.000000 2.387776 3.180309 6.448522 4.997007 4.049412 6.605665 2.595523 4.316370 1.499598 3.721960 3.938752 0.000000 2.385577 6.488181 4.174769 5.011030 6.570837 3.129036 4.312038 2.597589 3.723254 1.499741 3.938057 4.739319 0.000000 3.803345 1.399096 5.256868 2.858132 1.248809 6.161598 1.500344 3.867895 2.511175 4.328736 2.544733 3.112011 5.808552 0.000000 3.791314 6.043170 1.382068 2.929965 5.543422 1.257694 3.890439 1.501081 4.336838 2.492104 2.576255 5.813647 3.069921 5.109533 0.000000 5.814710 1.500180 7.520160 4.782209 2.770243 8.285816 3.782483 6.143394 4.450151 6.533989 4.786479 4.396958 7.974414 2.458947 7.342128 0.000000 6.091562 7.721657 1.497355 4.052361 6.655848 2.782463 5.745460 3.764305 6.464109 4.838483 4.326621 7.938761 5.243512 6.628011 2.454955 8.791855 0.000000 6.312261 2.499263 8.471006 5.931614 3.332004 9.329466 4.533886 7.025901 4.913548 7.232293 5.756461 4.444334 8.616090 3.233383 8.326363 1.531257 9.809363 0.000000 6.628042 8.852901 2.491226 5.352103 7.704594 3.360139 6.697309 4.553815 7.207532 5.332829 5.389426 8.623151 5.377554 7.693332 3.256652 9.986085 1.530972 10.886060 0.000000 2.675411 4.097562 6.743414 5.650970 4.542749 7.000660 3.284622 4.734417 2.149614 3.998253 4.536023 1.105225 4.821319 3.822519 6.185251 5.207829 8.229887 5.026066 8.746459 0.000000 2.631685 3.687080 7.038689 5.607292 4.974058 6.845161 3.315946 4.758828 2.146369 3.992436 4.538733 1.104741 4.810073 3.913507 6.223210 4.893082 8.498681 4.990338 9.179120 1.781986 0.000000 3.341981 2.510514 6.931298 5.101673 3.560442 7.296601 2.759222 4.931792 2.151345 4.576567 4.235826 1.098422 5.725638 2.698922 6.424064 3.496742 8.417563 3.375718 9.214443 1.799719 1.788264 0.000000 2.712909 6.963343 4.610490 5.643699 6.849531 3.930264 4.745969 3.258703 4.033138 2.149488 4.524590 4.870421 1.105703 6.192350 3.741748 8.420560 5.668906 8.899515 5.574961 4.697547 5.027178 5.892143 0.000000 3.335037 7.145408 3.783110 5.118167 7.105671 2.362866 4.926122 2.762207 4.574252 2.150798 4.234018 5.721515 1.098213 6.410860 2.654361 8.615606 4.601254 9.375532 4.632613 5.857486 5.813802 6.658312 1.803270 0.000000 2.587094 6.675668 5.128493 5.638404 7.113662 3.782882 4.734084 3.341599 3.956151 2.143120 4.545818 4.756537 1.104424 6.209806 3.907738 8.174958 6.172291 8.803538 6.357380 4.899692 4.570940 5.783546 1.780674 1.789685 0.000000 6.268767 2.122305 7.252778 4.490283 2.453529 8.255423 4.003755 6.206055 4.931276 6.804405 4.753667 5.119835 8.289922 2.570953 7.259385 1.103769 8.427356 2.190138 9.671828 5.876082 5.732740 4.291129 8.743058 8.834011 8.609949 0.000000 6.298098 2.054732 8.103665 5.281984 3.761882 8.644570 4.412538 6.646056 5.006717 7.011444 5.334815 4.918144 8.411224 3.277809 7.811721 1.101340 9.334199 2.198947 10.589408 5.832105 5.198267 4.061122 8.952834 9.029828 8.499289 1.809346 0.000000 6.351369 7.932837 2.122627 4.243506 7.137506 2.467704 6.061307 3.988088 6.772837 5.051369 4.587761 8.269845 5.385322 6.978108 2.564950 9.020655 1.103908 10.150755 2.191674 8.665969 8.717129 8.762153 5.978082 4.635809 6.184591 8.685583 9.445011 0.000000 6.699644 7.776272 2.050942 4.072238 6.486276 3.766749 5.984812 4.363903 6.871279 5.557139 4.594926 8.324779 6.142328 6.643943 3.257141 8.698200 1.101089 9.717192 2.198987 8.631985 8.972715 8.680994 6.534995 5.595639 7.088864 8.204815 9.275494 1.809918 0.000000 6.121307 2.741982 8.870536 6.415728 4.019900 9.512783 4.702697 7.188230 4.781422 7.192780 6.055116 4.020058 8.486210 3.646494 8.575247 2.187188 10.266860 1.104299 11.288655 4.589639 4.392146 2.931630 8.746523 9.324650 8.552282 3.109791 2.552348 10.578761 10.281835 0.000000 7.412620 3.450936 9.378640 6.767431 4.137537 10.303828 5.572141 8.042089 6.012712 8.308453 6.720333 5.532069 9.705992 4.204183 9.296128 2.167820 10.667704 1.105805 11.787061 6.087374 6.034530 4.452249 9.999084 10.446183 9.892985 2.549543 2.540345 11.001244 10.500854 1.787452 0.000000 6.129108 2.807897 8.122720 5.794293 2.860505 9.181478 4.352159 6.810488 4.741214 7.024264 5.572660 4.310389 8.400725 3.054284 8.098191 2.182685 9.468311 1.102915 10.456302 4.698713 5.052249 3.290959 8.571617 9.166528 8.695692 2.515874 3.111806 9.921223 9.342721 1.799725 1.787058 0.000000 6.588894 8.823490 2.716784 5.505356 7.468821 4.024483 6.635837 4.698658 7.112677 5.405771 5.460050 8.456878 5.499752 7.573382 3.648643 9.922023 2.182908 10.694295 1.103649 8.463303 9.104393 9.028731 5.503681 4.909584 6.553894 9.596488 10.620194 3.107273 2.555370 11.110464 11.592493 10.163577 0.000000 7.714893 9.804950 3.443809 6.197021 8.610665 4.182038 7.716421 5.591111 8.280788 6.403021 6.366061 9.708885 6.400082 8.653560 4.230768 10.888303 2.168269 11.829679 1.105909 9.846933 10.260958 10.278823 6.607760 5.585600 7.343414 10.512067 11.472187 2.560777 2.534333 12.275735 12.697459 11.404702 1.789208 0.000000 6.310754 9.004648 2.809475 5.660910 8.077656 2.900919 6.758311 4.414831 7.083681 4.962436 5.500546 8.471502 4.729151 7.911669 3.104151 10.241969 2.183272 11.131653 1.102909 8.571966 8.923043 9.169167 4.925921 3.870498 5.648654 10.039145 10.802643 2.512572 3.112234 11.433941 12.085373 10.741167 1.797120 1.789087 0.000000 C13H16O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:18,19,12,13,16,17,9,10,7,8,11,14,15,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1,16.1/rA:35OOOO1O1O1C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s1s8;s4s7s8;s9;s10;s2s5s7;s3s6s8;s2;s3;s16;s17;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6845150 0.1978701 0.1641216 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= 10731 NPrTT= 55062 LenC2= 9233 LenP2D= 29359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.88D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -954.651209284343 -954.648340431642 0.002868852700 -954.628548063766 0.019792367877 -952.404059442609 2.224488621157 -952.404073514709 -0.000014072100 -952.276266242629 0.127807272081 -952.976868856375 -0.700602613747 -944.094142228291 8.882726628084 -954.412676789485 -10.318534561194 -954.824490631991 -0.411813842506 -954.992099701746 -0.167609069755 -955.108370543427 -0.116270841680 -955.139750143993 -0.031379600567 -955.148251205993 -0.008501062000 -955.148830092062 -0.000578886069 -955.149032365021 -0.000202272959 -955.149055420322 -0.000023055301 -955.149063342298 -0.000007921976 -955.149064886406 -0.000001544108 -955.149065235920 -0.000000349514 -955.149065268574 -0.000000032654 -955.149065273417 -0.000000004843 -955.149065273764 -0.000000000348 -955.149065273841 -0.000000000076 -955.149065273805 0.000000000036 -955.149065274 25 9.507920250600e+02 -5.145596023753e+03 1.784269293720e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922967. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 4.55D+02 9.26D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 3.95D+02 3.49D+00. 105 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.21D+00 9.63D-02. 105 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 4.62D-04 1.76D-03. 72 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 5.76D-08 1.59D-05. 10 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 8.26D-12 2.44D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 2.06D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 505 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.389 2.304 179.287 2.055 2.095 109.031 285.197 9.363 411.858 14.803 -0.656 206.381 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2387.500S Fri Dec 1 00:09:12 2017 -18.85513 -18.81084 -18.80488 -18.76706 -18.76353 -18.74063 -10.03959 -10.03791 -10.01337 -10.01225 -9.99534 -9.96006 -9.95416 -9.94322 -9.94317 -9.92104 -9.91571 -9.90061 -9.89360 -1.04040 -1.01164 -1.00995 -0.94025 -0.93441 -0.93129 -0.78256 -0.76331 -0.71117 -0.70176 -0.68972 -0.67355 -0.61391 -0.60708 -0.58482 -0.56093 -0.53850 -0.51942 -0.49170 -0.47672 -0.45233 -0.44393 -0.43696 -0.42357 -0.41733 -0.40794 -0.40290 -0.39927 -0.39860 -0.39635 -0.38219 -0.37772 -0.36775 -0.36646 -0.36024 -0.35870 -0.35418 -0.34758 -0.34621 -0.33992 -0.33588 -0.32688 -0.31936 -0.29927 -0.29255 -0.26636 -0.26100 -0.25674 -0.23753 -0.23277 -0.22422 -0.19937 -0.08835 -0.08638 -0.06234 -0.02549 0.03095 0.04529 0.06315 0.07105 0.07836 0.09067 0.09249 0.09692 0.10193 0.10594 0.11692 0.12661 0.13501 0.14208 0.14339 0.14784 0.15264 0.15672 0.16518 0.16893 0.17353 0.17617 0.17957 0.18713 0.19334 0.19540 0.19854 0.20031 0.21355 0.22265 0.22729 0.23431 0.24389 0.25114 0.25568 0.26232 0.26492 0.26648 0.27127 0.27413 0.28299 0.28443 0.29214 0.30028 0.30404 0.30990 0.32194 0.33449 0.34093 0.34389 0.34910 0.35892 0.37203 0.38055 0.39001 0.40212 0.41515 0.42371 0.42971 0.43650 0.44169 0.45076 0.46013 0.47564 0.47820 0.49009 0.50157 0.52008 0.52848 0.53700 0.55049 0.55333 0.56175 0.64273 0.65972 0.67751 0.68471 0.71130 0.73138 0.76692 0.78881 0.80593 0.81379 0.82038 0.82620 0.84229 0.85504 0.85751 0.86633 0.87045 0.87760 0.88714 0.89282 0.90402 0.92844 0.94448 0.96901 0.97627 0.99874 1.00764 1.01402 1.02752 1.05177 1.06701 1.07421 1.07923 1.08391 1.08532 1.09284 1.10743 1.12180 1.13445 1.15037 1.16424 1.18591 1.20114 1.25545 1.26032 1.28185 1.29264 1.29864 1.35148 1.64174 1.67462 1.68167 1.70302 1.72981 1.74869 22.28935 22.46669 22.48284 22.48657 22.53208 22.56382 22.57534 22.60776 22.61359 22.61806 22.62287 22.70432 22.71466 41.47641 41.50067 41.50142 41.53544 41.55473 41.57143 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.247733 -0.264256 -0.228490 -0.195664 -0.201279 -0.251760 0.025410 0.011006 0.246576 0.232618 0.118563 -0.760900 -0.765698 0.119294 0.126041 -0.256630 -0.249407 -0.668201 -0.667460 0.249543 0.253375 0.262949 0.246656 0.283379 0.251527 0.243518 0.227770 0.234175 0.235592 0.219585 0.224428 0.251823 0.229807 0.219590 0.244253 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O C C C C C C C C C C C C C -0.247733 -0.264256 -0.228490 -0.195664 -0.201279 -0.251760 0.025410 0.011006 0.246576 0.232618 0.118563 0.004967 0.015863 0.119294 0.126041 0.214658 0.220361 0.027634 0.026190 0.00000 6.60059829e-01 1.52621143e+00 5.54554359e-01 2.09389148e+02 2.30415631e+00 1.79286833e+02 2.05529352e+00 2.09455464e+00 1.09030873e+02 -3.2119 -0.0006 0.0010 0.0010 3.3156 6.4060 19.3741 31.3719 47.4787 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3660 31.3442 47.4765 50.9580 61.2390 67.8454 69.9920 77.0841 85.4855 93.1101 132.5031 151.2225 159.7453 186.9409 212.7911 217.0677 230.5570 261.4110 267.8603 303.8108 308.1959 315.9373 367.4800 386.1119 420.0221 443.5696 462.3852 526.4785 531.5817 554.0618 586.5176 594.5795 642.8325 669.6437 728.9054 735.0079 766.2651 798.5426 810.8022 816.5102 822.3574 859.2863 889.2650 984.3669 998.4599 1016.7981 1045.4802 1048.2919 1050.8991 1052.1257 1092.3228 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