Gaussian 09 GINC-KIMIK2063 CBGUSER 000270089 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 291.1312609999998 0 1 AuxInfo=1/0/N:21,18,19,17,13,14,20,15,16,11,12,8,9,7,10,6,4,5,2,3,1/E:(2,3)(5,6)(8,9)(10,11)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.1,17.1,21.4/rA:44P4OOO1OO1CCC3C3C3C3CCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s5s6s7;s9;s9;s2;s3;s11;s12;s5;s13;s14;s15s16;s17;s7;s8;s8;s11;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3964.inp" -scrdir="/scratch/" chk=000270089.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 000270089 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 31 16 16 16 16 16 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 1 1 1 1 1 30.9737634 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 5 5 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 2 3 4 7 13 14 10 17 10 8 10 22 9 23 24 11 12 15 25 16 26 18 27 28 19 29 30 20 31 20 32 21 33 34 35 36 37 38 39 40 41 42 43 44 1.6475 1.6509 1.4767 1.895 1.4648 1.4641 1.3743 1.4661 1.2143 1.5309 1.4935 1.129 1.5086 1.1142 1.1159 1.403 1.4024 1.3975 1.0905 1.3968 1.091 1.5173 1.1089 1.1077 1.5167 1.111 1.1084 1.3982 1.0879 1.3989 1.0883 1.5138 1.1051 1.1053 1.0957 1.0996 1.0984 1.0955 1.0996 1.0968 1.0876 1.1008 1.0973 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 10 1 1 1 8 8 10 7 7 7 9 9 23 8 8 11 5 5 6 9 9 15 9 9 16 2 2 2 18 18 27 3 3 3 19 19 29 11 11 20 12 12 20 5 5 5 21 21 33 13 13 13 35 35 36 14 14 14 38 38 39 15 15 16 17 17 17 42 42 43 1 1 1 1 1 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 3 4 7 4 7 7 13 14 17 8 10 22 10 22 22 9 23 24 23 24 24 11 12 12 6 7 7 15 25 25 16 26 26 18 27 28 27 28 28 19 29 30 29 30 30 20 31 31 20 32 32 21 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 16 41 41 42 43 44 43 44 44 98.8927 118.2634 99.5898 114.5911 102.7068 119.5288 114.1087 115.6606 117.6745 109.8763 108.3727 106.5053 116.2996 108.3573 106.9699 115.139 108.7895 108.6804 109.879 108.8262 105.04 119.9094 120.4956 119.5846 120.9106 111.6278 127.4044 120.109 119.9202 119.9609 120.1287 119.6535 120.215 103.7138 110.7358 107.1364 112.0017 112.1451 110.7854 104.0596 106.188 111.1689 112.6967 112.2741 110.144 120.1743 119.8846 119.9404 120.1835 119.8673 119.9478 109.8408 108.5398 100.6002 112.7367 113.3469 111.0132 111.4666 110.7705 111.3912 108.0685 108.1548 106.8019 111.3655 110.6551 111.5967 108.0909 108.2538 106.6911 119.8193 120.1176 120.0613 111.1191 111.6676 111.4253 107.2553 107.3817 107.7739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 17 17 10 10 10 1 1 1 10 10 10 22 22 22 1 1 8 8 22 22 7 7 23 23 24 24 8 8 12 12 8 8 11 11 9 9 25 25 9 9 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 11 11 31 31 12 12 32 32 5 5 5 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 13 13 13 14 14 14 10 10 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 13 13 13 14 14 14 8 10 22 8 10 22 8 10 22 18 27 28 19 29 30 6 7 21 33 34 9 23 24 9 23 24 9 23 24 5 6 5 6 5 6 11 12 11 12 11 12 15 25 15 25 16 26 16 26 20 31 20 31 20 32 20 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 16 41 16 41 15 41 15 41 42 43 44 42 43 44 42 43 44 82.7417 -41.4757 -172.6489 -156.569 -29.7921 101.418 50.8072 178.8688 -66.3486 152.2745 -79.6639 35.1187 -79.5559 48.5057 163.2884 161.0441 40.7311 -80.1866 153.2604 -87.6033 32.1962 0.0188 -177.427 78.377 -45.2915 -161.8775 43.6298 -80.1783 165.9699 -79.9114 156.2806 42.4288 159.623 35.8149 -78.0369 -137.9327 44.8263 -13.6164 169.1425 107.5894 -69.6517 -107.4654 73.7152 15.7656 -163.0539 130.2728 -48.5467 -178.7381 2.4055 0.0921 -178.7642 178.8963 -1.7076 0.073 179.4691 -0.0712 -179.7646 178.7847 -0.9087 -0.2598 179.3053 -179.6525 -0.0874 170.5793 50.2091 -68.5154 -69.9698 169.6601 50.9356 55.3169 -65.0532 176.2223 169.0537 48.8008 -69.8419 54.4548 -65.7982 175.5592 -70.6239 169.1232 50.4805 -0.1149 -179.6256 179.5783 0.0676 0.2805 179.7915 -179.2843 0.2267 -68.9592 50.7515 171.3323 52.2201 171.9308 -67.4884 179.4023 -60.8871 59.6938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 264 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 44 44 44 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= 15576 NPrTT= 77537 LenC2= 13911 LenP2D= 42837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.34D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 69 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00092 0.00176 0.00260 0.00307 0.00396 0.00422 0.00459 0.00560 0.00605 0.00657 0.01121 0.01549 0.02007 0.02063 0.02118 0.02126 0.02136 0.02163 0.02232 0.02280 0.02324 0.03607 0.04192 0.04802 0.05034 0.05152 0.05353 0.05437 0.05504 0.05534 0.05631 0.05663 0.05684 0.05740 0.05781 0.05794 0.05856 0.05883 0.06008 0.08109 0.08834 0.09355 0.10721 0.11180 0.11893 0.12094 0.13049 0.13139 0.13497 0.13636 0.13756 0.15262 0.15579 0.15772 0.15870 0.15899 0.15947 0.15989 0.16004 0.16018 0.16037 0.16068 0.16122 0.16211 0.16360 0.17784 0.19395 0.20190 0.20556 0.21463 0.21847 0.22011 0.22085 0.22565 0.22942 0.23374 0.23869 0.24981 0.25723 0.26397 0.27277 0.28354 0.30222 0.30768 0.31052 0.31471 0.32009 0.32023 0.32299 0.32550 0.32646 0.32810 0.32943 0.33066 0.33119 0.33255 0.33657 0.33748 0.33765 0.33947 0.33984 0.34064 0.34174 0.34207 0.34473 0.34706 0.34909 0.35038 0.35056 0.35160 0.35835 0.36352 0.36718 0.37449 0.39002 0.40937 0.41824 0.43673 0.44841 0.45467 0.46262 0.46486 0.49053 0.56221 0.93086 RFO step: Lambda=-7.78182170D-09. 1 2 0.00113054 0.00000052 0.00000031 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.27810 3.27804 3.01750 3.57385 2.81642 2.83145 2.62210 2.83640 2.36743 2.96628 2.87620 2.08955 2.88573 2.09175 2.08656 2.68380 2.68132 2.67010 2.07338 2.67139 2.07361 2.88398 2.09119 2.09158 2.88327 2.08647 2.08956 2.67295 2.07113 2.67134 2.07146 2.89160 2.08559 2.08127 2.08962 2.08493 2.08504 2.09030 2.08527 2.08558 2.07128 2.08395 2.08542 2.08973 1.76909 2.01114 1.66413 2.00131 1.85590 2.10729 2.06509 2.06843 2.03338 1.98000 1.93681 1.78725 1.97197 1.88189 1.89388 2.03010 1.87582 1.85424 1.93502 1.89821 1.86197 2.13055 2.07926 2.07322 2.16656 1.91445 2.20205 2.09834 2.09226 2.09255 2.11095 2.08310 2.08913 1.85772 1.90184 1.89454 1.95361 1.94962 1.90469 1.85168 1.88338 1.90026 1.96382 1.95926 1.90252 2.10546 2.08387 2.09386 2.09318 2.09283 2.09717 1.92973 1.88879 1.80346 1.94972 1.96105 1.92457 1.91916 1.93125 1.93096 1.89415 1.89348 1.89392 1.91472 1.93294 1.93628 1.89229 1.89391 1.89268 2.08519 2.09946 2.09853 1.93457 1.93767 1.91201 1.90181 1.88780 1.88872 1.34672 -0.82481 -3.05369 -2.56892 -0.39076 1.98485 1.31867 -2.72236 -0.70438 3.12526 -0.91577 1.10221 -0.83900 1.40316 -2.86205 3.03266 0.92292 -1.14950 2.91026 -1.26446 0.79813 -0.03108 3.09454 1.51618 -0.62440 -2.66512 1.58260 -0.59758 -2.58557 -0.64137 -2.82154 1.47365 -2.73420 1.36880 -0.61918 2.92379 -0.23417 -1.11292 2.01231 0.97303 -2.18493 -1.10709 2.05331 1.04261 -2.08017 3.08460 -0.03818 -3.11893 0.03190 0.00392 -3.12843 3.11601 -0.02473 -0.00740 3.13505 0.00214 -3.13990 3.13449 -0.00755 0.00479 -3.13550 -3.13765 0.00524 3.13458 1.04230 -1.05735 -1.07242 3.11849 1.01883 1.06946 -1.02282 -3.12248 3.12688 1.03870 -1.06402 1.07122 -1.01695 -3.11967 -1.08267 3.11234 1.00962 -0.00481 3.13714 3.13724 -0.00400 0.00136 -3.14059 -3.14154 -0.00030 -1.13589 0.98042 3.06539 0.96873 3.08504 -1.11318 -3.14081 -1.02450 1.06047 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 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 0.00000 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 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0.00010 0.00009 -0.00013 -0.00002 -0.00009 0.00001 -0.00014 -0.00004 0.00007 0.00021 -0.00004 0.00010 -0.00011 -0.00009 -0.00001 0.00001 0.00005 0.00005 -0.00009 -0.00009 0.00005 -0.00001 0.00002 -0.00004 0.00010 0.00010 0.00010 0.00013 0.00014 0.00014 0.00013 0.00014 0.00013 -0.00004 -0.00003 -0.00003 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00003 0.00002 0.00005 0.00008 0.00006 0.00007 0.00010 0.00008 0.00004 0.00007 0.00005 0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00008 0.00003 0.00001 0.00005 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00007 0.00000 -0.00003 -0.00014 0.00011 0.00004 -0.00007 0.00003 0.00011 0.00001 -0.00007 0.00002 -0.00002 -0.00006 0.00008 -0.00002 -0.00002 0.00002 -0.00007 0.00000 0.00005 -0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00002 -0.00003 0.00001 0.00004 -0.00008 0.00006 0.00000 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00005 0.00002 0.00002 -0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00005 0.00001 0.00000 0.00000 0.00050 0.00048 0.00038 0.00023 0.00022 0.00021 -0.00047 -0.00034 -0.00045 -0.00034 -0.00022 -0.00033 -0.00043 -0.00031 -0.00042 -0.00113 -0.00117 -0.00118 -0.00115 -0.00117 -0.00123 -0.00007 0.00001 0.00023 0.00021 0.00022 -0.00030 -0.00036 -0.00035 -0.00042 -0.00048 -0.00047 -0.00034 -0.00041 -0.00039 0.00034 0.00042 0.00051 0.00059 0.00046 0.00054 0.00048 0.00050 0.00053 0.00055 0.00051 0.00052 0.00000 0.00004 -0.00002 0.00002 -0.00005 -0.00007 -0.00004 -0.00005 0.00005 0.00005 0.00001 0.00001 0.00007 0.00001 0.00008 0.00002 0.00022 0.00023 0.00023 0.00027 0.00028 0.00028 0.00028 0.00029 0.00029 0.00014 0.00013 0.00012 0.00020 0.00020 0.00019 0.00025 0.00024 0.00023 -0.00002 0.00001 -0.00002 0.00001 -0.00004 -0.00007 0.00003 -0.00001 0.00014 0.00018 0.00016 0.00019 0.00023 0.00020 0.00011 0.00015 0.00013 3.27813 3.27804 3.01751 3.57387 2.81643 2.83147 2.62210 2.83640 2.36744 2.96619 2.87622 2.08956 2.88578 2.09175 2.08656 2.68380 2.68134 2.67012 2.07338 2.67138 2.07361 2.88399 2.09119 2.09158 2.88326 2.08648 2.08956 2.67294 2.07113 2.67135 2.07146 2.89158 2.08559 2.08128 2.08962 2.08493 2.08504 2.09030 2.08527 2.08558 2.07128 2.08395 2.08542 2.08974 1.76923 2.01106 1.66414 2.00128 1.85576 2.10740 2.06513 2.06836 2.03341 1.98011 1.93682 1.78718 1.97199 1.88188 1.89382 2.03018 1.87580 1.85422 1.93504 1.89814 1.86198 2.13061 2.07923 2.07320 2.16656 1.91444 2.20206 2.09834 2.09229 2.09251 2.11097 2.08310 2.08912 1.85771 1.90188 1.89451 1.95363 1.94960 1.90470 1.85172 1.88330 1.90032 1.96381 1.95928 1.90248 2.10547 2.08385 2.09387 2.09318 2.09283 2.09718 1.92978 1.88880 1.80348 1.94971 1.96101 1.92455 1.91916 1.93125 1.93096 1.89415 1.89349 1.89392 1.91471 1.93296 1.93626 1.89229 1.89391 1.89268 2.08518 2.09947 2.09853 1.93460 1.93768 1.91196 1.90182 1.88780 1.88872 1.34723 -0.82433 -3.05331 -2.56869 -0.39054 1.98507 1.31820 -2.72270 -0.70483 3.12492 -0.91598 1.10189 -0.83943 1.40285 -2.86246 3.03153 0.92175 -1.15068 2.90911 -1.26563 0.79691 -0.03115 3.09455 1.51642 -0.62419 -2.66490 1.58230 -0.59794 -2.58592 -0.64178 -2.82203 1.47319 -2.73455 1.36840 -0.61958 2.92413 -0.23375 -1.11240 2.01289 0.97349 -2.18440 -1.10661 2.05381 1.04315 -2.07962 3.08511 -0.03766 -3.11893 0.03194 0.00390 -3.12842 3.11596 -0.02480 -0.00744 3.13499 0.00219 -3.13985 3.13450 -0.00754 0.00486 -3.13549 -3.13757 0.00526 3.13480 1.04253 -1.05712 -1.07215 3.11877 1.01911 1.06974 -1.02253 -3.12219 3.12701 1.03883 -1.06389 1.07143 -1.01676 -3.11948 -1.08242 3.11258 1.00985 -0.00483 3.13715 3.13722 -0.00399 0.00132 -3.14065 -3.14151 -0.00030 -1.13574 0.98060 3.06555 0.96892 3.08526 -1.11297 -3.14069 -1.02435 1.06060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.004274 0.001131 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.791519e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 5 5 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 2 3 4 7 13 14 10 17 10 8 10 22 9 23 24 11 12 15 25 16 26 18 27 28 19 29 30 20 31 20 32 21 33 34 35 36 37 38 39 40 41 42 43 44 1.7347 1.7347 1.5968 1.8912 1.4904 1.4983 1.3876 1.501 1.2528 1.5697 1.522 1.1057 1.5271 1.1069 1.1042 1.4202 1.4189 1.413 1.0972 1.4136 1.0973 1.5261 1.1066 1.1068 1.5258 1.1041 1.1057 1.4145 1.096 1.4136 1.0962 1.5302 1.1036 1.1014 1.1058 1.1033 1.1034 1.1061 1.1035 1.1036 1.0961 1.1028 1.1036 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 10 1 1 1 8 8 10 7 7 7 9 9 23 8 8 11 5 5 6 9 9 15 9 9 16 2 2 2 18 18 27 3 3 3 19 19 29 11 11 20 12 12 20 5 5 5 21 21 33 13 13 13 35 35 36 14 14 14 38 38 39 15 15 16 17 17 17 42 42 43 1 1 1 1 1 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 3 4 7 4 7 7 13 14 17 8 10 22 10 22 22 9 23 24 23 24 24 11 12 12 6 7 7 15 25 25 16 26 26 18 27 28 27 28 28 19 29 30 29 30 30 20 31 31 20 32 32 21 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 16 41 41 42 43 44 43 44 44 101.3613 115.2297 95.3478 114.6668 106.335 120.7388 118.3209 118.5125 116.5041 113.4456 110.971 102.4022 112.9854 107.8246 108.5114 116.316 107.4769 106.2402 110.8683 108.7594 106.6832 122.0718 119.1328 118.7868 124.1348 109.6901 126.168 120.2262 119.8776 119.8941 120.9486 119.3531 119.6982 106.4393 108.9676 108.5492 111.9337 111.7053 109.1305 106.0932 107.9094 108.8769 112.5184 112.2574 109.0063 120.6338 119.397 119.9692 119.9303 119.9106 120.1591 110.5655 108.2195 103.3305 111.7109 112.3599 110.2696 109.9596 110.6528 110.6357 108.5271 108.4884 108.5138 109.7051 110.7492 110.9406 108.4202 108.513 108.4423 119.4727 120.2902 120.237 110.8428 111.0202 109.55 108.9659 108.163 108.2154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 17 17 10 10 10 1 1 1 10 10 10 22 22 22 1 1 8 8 22 22 7 7 23 23 24 24 8 8 12 12 8 8 11 11 9 9 25 25 9 9 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 11 11 31 31 12 12 32 32 5 5 5 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 13 13 13 14 14 14 10 10 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 13 13 13 14 14 14 8 10 22 8 10 22 8 10 22 18 27 28 19 29 30 6 7 21 33 34 9 23 24 9 23 24 9 23 24 5 6 5 6 5 6 11 12 11 12 11 12 15 25 15 25 16 26 16 26 20 31 20 31 20 32 20 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 16 41 16 41 15 41 15 41 42 43 44 42 43 44 42 43 77.1617 -47.258 -174.9636 -147.1882 -22.389 113.7237 75.5541 -155.9795 -40.3579 179.0641 -52.4695 63.152 -48.0711 80.3953 -163.9831 173.7586 52.8796 -65.8615 166.7454 -72.4483 45.7297 -1.7808 177.3043 86.871 -35.7755 -152.7001 90.6762 -34.2388 -148.1421 -36.7475 -161.6625 84.4342 -156.6584 78.4266 -35.4767 167.5209 -13.4172 -63.7653 115.2966 55.7506 -125.1875 -63.4317 117.6459 59.7374 -119.1849 176.7348 -2.1875 -178.7014 1.828 0.2245 -179.2461 178.5343 -1.4171 -0.4237 179.6249 0.1226 -179.9031 179.5931 -0.4326 0.2746 -179.6509 -179.7741 0.3004 179.5983 59.7196 -60.5819 -61.4452 178.6762 58.3746 61.2754 -58.6032 -178.9048 179.1569 59.5133 -60.9637 61.3764 -58.2671 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.1312609999998 AuxInfo=1/0/N:21,18,19,17,13,14,20,15,16,11,12,8,9,7,10,6,4,5,2,3,1/E:(2,3)(5,6)(8,9)(10,11)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.1,17.1,21.4/rA:44P4OOO1OO1CCC3C3C3C3CCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s5s6s7;s9;s9;s2;s3;s11;s12;s5;s13;s14;s15s16;s17;s7;s8;s8;s11;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.647452 0.000000 1.650918 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6.808052 4.919810 6.034324 7.466093 7.951609 5.715328 7.600695 9.089086 6.101347 2.165550 8.462562 9.825376 7.151267 7.444120 1.106142 9.543604 6.744752 6.236118 7.715523 8.189410 6.854689 9.548484 6.315418 5.328382 2.548886 2.550135 8.455116 10.763587 6.936446 8.246887 7.850610 7.495199 8.223720 0.000000 4.372925 5.174231 2.658642 5.201034 5.748580 4.343994 5.140452 6.685837 7.412237 4.848219 7.386167 8.470121 5.599090 2.176822 8.414247 9.384669 6.173881 6.772682 1.103476 9.362823 5.600832 5.075968 7.008680 7.221316 6.770191 8.739979 6.097272 4.869410 2.543909 3.110927 8.636516 10.263132 6.220961 7.229958 7.327902 6.593292 7.542138 1.792370 0.000000 4.240442 4.775224 2.673808 4.788518 6.789374 5.231238 5.569142 6.987474 7.762469 5.681749 7.560539 8.996635 4.721557 2.179359 8.635423 9.920785 7.460413 5.928478 1.103640 9.761782 7.124237 5.558902 7.040671 7.663196 6.741991 9.365497 5.098617 3.807429 3.113628 2.541262 8.731628 10.894086 7.446498 8.502662 6.261614 5.913447 6.812521 1.793548 1.790589 0.000000 7.107964 8.228817 8.350038 6.502562 6.212127 6.066099 6.352828 5.471122 3.944736 6.047188 3.449137 3.442608 9.251866 8.494215 2.183122 2.181787 6.369833 10.155894 9.963768 1.096074 7.830920 7.326668 5.952840 5.898920 4.351492 4.347168 8.855464 9.902194 7.844925 8.372517 2.514792 2.516289 5.713315 6.302843 10.996380 10.647687 9.693285 10.301718 10.226847 10.634604 0.000000 5.309118 6.422875 4.703885 6.289488 2.796089 2.882325 4.366518 5.519192 5.828538 3.058217 6.310980 6.156380 7.672352 4.831054 7.036700 6.905168 2.181362 8.665235 5.237049 7.318061 1.102778 4.405340 6.450370 5.588624 6.406785 6.134287 8.160279 7.555321 4.074460 5.787796 7.631896 7.416459 2.519768 3.111565 9.617048 8.398878 8.947905 5.677085 4.568945 6.140838 8.090072 0.000000 6.043591 6.811309 5.675987 7.224941 2.728156 4.031271 4.685317 5.585484 6.054135 3.640086 6.884834 6.115145 8.169846 6.177054 7.662633 6.986005 2.184187 8.903766 6.581623 7.716795 1.103555 4.433418 6.545881 5.297206 7.151849 5.774224 8.780826 8.179910 5.571661 7.146412 8.439975 7.321706 3.109736 2.550961 9.924581 8.491141 9.072254 7.180805 5.823249 7.340092 8.527946 1.795829 0.000000 6.813780 7.905454 6.422237 7.713698 3.445845 4.155913 5.577643 6.412049 6.489291 4.206477 7.087549 6.428141 9.242988 6.549872 7.582775 6.977590 2.167203 10.160139 6.992571 7.539433 1.105839 5.637320 7.453604 6.285171 7.421815 6.265697 9.709415 9.222667 5.708329 7.450883 8.247522 7.236837 2.553865 2.542667 11.161350 9.872270 10.330256 7.352452 6.315140 7.919536 8.178273 1.788655 1.789876 0.000000 0.3236615 0.1980853 0.1564935 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= 257 257 257 257 257 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 77537 LenC2= 13626 LenP2D= 41393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.00D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 254 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1300.77415325851 -1300.65656653080 0.117586727711 -1301.11512378902 -0.458557258221 -1301.29390446019 -0.178780671179 -1301.40816361507 -0.114259154876 -1301.41740738531 -0.009243770236 -1301.41842232478 -0.001014939476 -1301.41898712702 -0.000564802234 -1301.41900384806 -0.000016721045 -1301.41902925885 -0.000025410785 -1301.41902933057 -0.000000071724 -1301.41903097377 -0.000001643197 -1301.41903192780 -0.000000954029 -1301.41903211771 -0.000000189916 -1301.41903212286 -0.000000005149 -1301.41903212321 -0.000000000352 -1301.41903212333 -0.000000000119 -1301.41903212332 0.000000000018 -1301.41903212 18 1.297205295826e+03 -7.133909940372e+03 2.495991646621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.38750697e-01 4.61066555e-01 -5.03938157e-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 36 37 38 39 40 41 42 43 44 15 8 8 8 8 8 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 1 1 1 1 1 -0.010014149 0.056670038 -0.096354760 -0.000458910 -0.015845123 -0.020874133 0.025677967 0.012517533 -0.000692889 -0.032406091 -0.045479091 0.113702925 -0.007530238 -0.010600877 -0.012430898 0.038080248 0.030698905 0.038214318 0.010323611 -0.005602351 -0.015407947 -0.012070303 0.001540109 -0.022962417 0.000951769 0.005114093 -0.007536688 -0.030569324 -0.014721676 -0.025552740 0.002598908 -0.003182726 -0.004413576 -0.004626075 0.005430157 0.004412477 0.008303714 -0.011016860 -0.008290732 0.011742832 0.018754594 0.004240783 0.002604780 -0.008619477 -0.001566234 -0.005289686 0.001561632 0.006682255 -0.008998861 -0.002887848 0.004241870 0.002194010 -0.007048653 -0.003590652 0.005972880 0.002484342 0.002013696 -0.003429908 -0.007169206 0.005996926 0.004647874 0.009716168 -0.001632852 -0.001844289 -0.006377849 0.012515453 0.000765860 0.000745422 0.007345128 0.006188940 -0.001506811 0.002857437 -0.000105972 0.001157950 -0.002899482 -0.001158034 0.000228618 -0.000766813 0.001126784 0.001703061 -0.000968702 0.000090995 -0.003030973 0.002277320 0.003794589 -0.003960737 0.005542935 -0.000889540 0.001037414 -0.002183200 0.001438991 -0.005660567 -0.001041301 -0.003677970 0.000789903 0.003851862 -0.001499457 0.002065743 0.000174806 -0.000414143 0.006036650 0.004347043 0.004295520 -0.004865315 0.001431724 0.002658470 0.002724799 -0.001578675 -0.002178150 -0.001375274 0.002325222 0.001599126 0.004141065 0.005332194 -0.001147212 0.002803581 -0.002697896 0.001188790 -0.005106790 0.001777832 -0.002118445 -0.004434770 0.003103557 0.001519121 -0.000380977 0.001658650 -0.003334214 -0.001831925 -0.003938199 -0.004004805 0.002784099 0.003334371 0.113702925 0.017306022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1301.46249696416 -1301.46252495368 -0.000027989515 -1301.46252474551 0.000000208167 -1301.46252507730 -0.000000331793 -1301.46252509440 -0.000000017091 -1301.46252510555 -0.000000011158 -1301.46252510608 -0.000000000523 -1301.46252510609 -0.000000000013 -1301.46252510613 -0.000000000040 -1301.46252511 9 1.295651325118e+03 -6.954806312265e+03 2.407489674933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.484697 -18.814674 -18.783049 -18.779696 -18.771698 -18.736716 -10.043376 -9.962365 -9.952513 -9.948772 -9.942379 -9.919832 -9.910165 -9.900133 -9.899296 -9.899243 -9.898843 -9.896096 -9.891516 -9.888514 -9.886671 -6.455545 -4.672478 -4.672257 -4.669869 -1.017810 -0.954905 -0.940781 -0.916953 -0.867478 -0.774285 -0.746366 -0.704829 -0.694590 -0.679290 -0.671810 -0.664410 -0.612409 -0.599471 -0.568033 -0.553689 -0.537512 -0.525074 -0.520918 -0.493738 -0.470418 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41.551084 41.565690 166.699187 106.132806 29.115494 29.117665 29.117878 29.116548 29.118840 15.956536 15.959602 15.960459 15.954414 15.960204 15.956904 15.955636 15.955901 15.955009 15.956782 15.956281 15.955824 15.956718 15.954002 15.956750 15.606817 14.672137 14.670966 14.674632 2.485200 2.488598 2.811120 2.649852 2.826402 1.471436 1.520798 1.544031 1.564973 1.555121 1.597407 1.607471 1.588956 1.711593 1.610580 1.541774 1.427093 1.578364 1.648371 1.761887 1.293351 1.461431 1.304534 1.346019 1.742114 1.196461 1.121806 1.150084 1.578386 1.573367 1.494417 1.424947 1.622931 1.303168 1.414355 1.316343 1.311704 1.407746 1.366749 1.322068 1.361665 1.393220 1.509045 1.226628 1.265181 1.066849 1.743080 1.735975 1.623020 1.537921 2.125742 2.318418 2.080930 2.342146 2.186862 2.269114 2.246323 1.155697 1.200038 2.283410 2.003039 1.461363 2.546701 2.589086 2.257824 2.200549 1.973512 1.579756 1.735029 1.318336 1.406521 1.470660 1.222445 1.303743 1.313955 1.274465 1.392230 1.288543 1.270506 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2.695164 2.633507 2.807129 2.709203 2.770668 2.863468 2.752377 2.901744 2.722679 2.721916 2.960896 2.856162 2.783118 2.846002 2.916514 2.960478 3.115063 2.992834 3.090214 4.922895 4.635215 5.057588 5.339071 5.301779 11.509317 11.479131 11.470723 25.505981 57.409833 57.405801 57.406063 57.405468 57.405154 57.409102 57.406043 57.389538 57.393815 57.384111 57.381066 57.396340 57.385263 57.391313 57.382304 105.850360 105.847476 105.848197 105.842478 105.840157 431.528859 1.295651325118D+03 PT38230S 2018-03-17T16:10:35.000+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 36 37 38 39 40 41 42 43 44 P O O O O O 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 H H H H H 1.304632 -0.533252 -0.516807 -0.602386 -0.273281 -0.216009 -0.596388 -0.520031 0.414299 0.324024 -0.379479 -0.364184 -0.219543 -0.240740 -0.236303 -0.231271 -0.254708 -0.685273 -0.676766 -0.248494 -0.688097 0.318158 0.234336 0.241486 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0.43085 1.13246 0.85935 0.93795 0.96796 1.20440 1.13471 1.05147 0.47343 0.43811 0.32228 1.13270 0.85907 0.96054 1.02000 1.19659 1.05288 1.06775 0.50982 0.41545 0.42067 1.13241 0.85925 0.95111 0.90495 1.10758 1.11440 1.19099 0.29168 0.31563 0.39244 1.13253 0.85914 0.97434 0.86567 1.15179 1.17698 1.04908 0.39787 0.41091 0.22031 1.17427 0.81397 0.70235 0.81499 0.85847 0.87615 0.91719 0.12540 0.14218 0.17804 1.17427 0.81413 0.72182 0.68780 0.88202 0.88451 0.90131 0.12305 0.18511 0.15691 1.17440 0.81398 0.75403 0.40329 0.90346 0.80169 0.87475 -0.18899 0.12266 -0.13863 1.17463 0.81387 0.80335 0.24489 0.77203 0.80434 0.85656 0.07883 0.07851 0.05097 1.17439 0.81397 0.75239 0.58806 0.96657 0.77470 0.87226 0.21853 0.18658 0.05638 1.17441 0.81405 0.75326 0.54891 0.91287 0.79933 0.89542 0.07561 0.23759 0.21950 1.17445 0.81426 0.74875 0.60013 0.74419 0.89242 0.93329 0.07285 0.13720 0.09079 1.17445 0.81424 0.74951 0.61583 0.93916 0.94587 0.68361 0.12303 0.12650 0.05212 1.17442 0.81413 0.75598 0.52569 0.91358 0.79027 0.89861 -0.03079 0.22594 0.16899 1.17442 0.81415 0.75487 0.51752 0.93362 0.79112 0.87966 0.15074 0.19077 0.02108 1.17445 0.81418 0.75198 0.60989 0.87275 0.79559 0.90267 0.13669 0.04482 0.15431 1.17423 0.81437 0.72741 0.67567 0.92530 0.92726 0.86335 0.21353 0.22032 0.11889 1.17423 0.81437 0.72735 0.67410 0.89099 0.90139 0.92306 0.16537 0.17971 0.21002 1.17442 0.81417 0.75509 0.53401 0.92331 0.79020 0.88804 0.05207 0.20542 0.10632 1.17423 0.81440 0.72763 0.67640 0.91853 0.86753 0.93346 0.20457 0.12419 0.22207 0.49968 0.18312 0.50759 0.23228 0.51286 0.25269 0.50572 0.18507 0.51685 0.25795 0.51299 0.25609 0.51450 0.26697 0.51212 0.23820 0.51285 0.25727 0.51601 0.25698 0.51658 0.26034 0.50991 0.24836 0.51574 0.25887 0.50708 0.28408 0.50872 0.26072 0.50872 0.26266 0.50692 0.28438 0.50898 0.26254 0.50916 0.26792 0.51621 0.25851 0.50837 0.24208 0.50853 0.26361 0.50667 0.27341 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 P O O O O O 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 H H H H H 1.290533 -0.527962 -0.522110 -0.635471 -0.260456 -0.238613 -0.603018 -0.530929 0.479367 0.322030 -0.403834 -0.430939 -0.208325 -0.224323 -0.236814 -0.227956 -0.257345 -0.660323 -0.660586 -0.243056 -0.663007 0.317202 0.260128 0.234445 0.309206 0.225205 0.230920 0.218537 0.249683 0.229880 0.227017 0.223081 0.241732 0.225387 0.208838 0.230554 0.228620 0.208694 0.228483 0.222925 0.225283 0.249543 0.227858 0.219915 0.00000 -1.59522612e-01 1.02440724e+00 -6.12620021e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4055 2.6038 -1.5571 3.0608 -114.9897 -127.4144 -129.7712 -6.8763 -2.3500 3.9536 9.0687 -3.3559 -5.7128 -6.8763 -2.3500 3.9536 -50.4935 59.0100 61.7222 -29.5016 1.9932 21.2641 -15.0602 -10.3854 23.4822 30.5432 -5123.8350 -2940.6405 -1584.1590 -177.7117 339.2914 -233.2197 -194.8438 400.7309 -224.8018 -1377.8765 -1108.1968 -736.0311 -18.9811 73.2304 -10.0190 0 -1301.4625251 7.27E-9 5.798E-6 6.7423637,-2.4950527,-4.2473111,-5.1123255,-1.7471413,2.9393908 C01 [X(C15H23O5P1)] -0.1595226 1.0244072 -0.61262 @ 0.000006767 -0.000005150 -0.000008051 0.000001248 0.000005606 0.000012257 -0.000012346 0.000010739 -0.000009177 0.000007019 -0.000008289 0.000004640 0.000016799 -0.000009797 -0.000004223 0.000001859 0.000000943 0.000004206 -0.000010145 -0.000010027 -0.000012092 0.000014994 0.000017929 -0.000006742 -0.000008470 -0.000000630 0.000005496 -0.000010872 0.000007320 -0.000012077 0.000001015 -0.000002866 -0.000007963 -0.000000352 -0.000000941 -0.000003148 0.000001321 -0.000014259 0.000001124 0.000013501 0.000000226 0.000018881 -0.000005204 0.000000528 0.000001325 -0.000000720 0.000003416 -0.000001453 -0.000002224 0.000010262 -0.000005555 -0.000000175 -0.000004053 0.000007107 -0.000006843 -0.000005481 0.000000730 -0.000006337 0.000002582 -0.000002816 0.000000172 -0.000005425 -0.000002528 0.000005091 -0.000003532 0.000007947 0.000001433 -0.000003158 0.000001217 0.000000128 0.000000829 0.000003100 0.000002839 0.000000894 0.000002658 -0.000000115 0.000000750 -0.000000917 0.000002659 -0.000002064 0.000004781 0.000000486 0.000000379 0.000001555 -0.000003984 0.000002047 -0.000001763 -0.000005520 0.000000511 0.000003842 -0.000001926 0.000003619 0.000001516 -0.000002030 0.000001586 -0.000005296 0.000000048 0.000004358 -0.000002617 -0.000001519 0.000005874 -0.000001321 0.000001977 -0.000003279 0.000005583 0.000004837 -0.000001872 0.000003024 -0.000000071 -0.000004428 0.000003890 -0.000003464 -0.000002079 0.000001456 0.000000487 0.000002173 0.000001493 0.000001055 -0.000003025 0.000000686 -0.000003348 0.000003979 -0.000001291 0.000000701 0.000000662 -0.000003398 0.000001075 -0.000000650 -0.000003267 -0.000001846 0.000003796 -0.000002819 291.1312609999998 AuxInfo=1/0/N:21,18,19,17,13,14,20,15,16,11,12,8,9,7,10,6,4,5,2,3,1/E:(2,3)(5,6)(8,9)(10,11)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.1,17.1,21.4/rA:44P4OOO1OO1CCC3C3C3C3CCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s5s6s7;s9;s9;s2;s3;s11;s12;s5;s13;s14;s15s16;s17;s7;s8;s8;s11;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000270089 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H23O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.1312609999998 0 1 AuxInfo=1/0/N:21,18,19,17,13,14,20,15,16,11,12,8,9,7,10,6,4,5,2,3,1/E:(2,3)(5,6)(8,9)(10,11)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.1,17.1,21.4/rA:44P4OOO1OO1CCC3C3C3C3CCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s5s6s7;s9;s9;s2;s3;s11;s12;s5;s13;s14;s15s16;s17;s7;s8;s8;s11;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5709.inp" -scrdir="/scratch/" chk=000270089-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 000270089 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 31 16 16 16 16 16 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 1 1 1 1 1 30.9737634 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000233 0.000059 0.087031 0.026044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.326852e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1950.2028107806 264 608 264 84 84 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.1312609999998 AuxInfo=1/0/N:21,18,19,17,13,14,20,15,16,11,12,8,9,7,10,6,4,5,2,3,1/E:(2,3)(5,6)(8,9)(10,11)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.1,17.1,21.4/rA:44P4OOO1OO1CCC3C3C3C3CCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s5s6s7;s9;s9;s2;s3;s11;s12;s5;s13;s14;s15s16;s17;s7;s8;s8;s11;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.734696 0.000000 1.734666 2.683990 0.000000 1.596792 2.814300 2.805493 0.000000 4.054620 4.969926 4.423133 5.030456 0.000000 3.049581 4.581318 3.109774 3.604848 2.333593 0.000000 1.891202 2.682786 2.903629 3.035364 2.380119 2.477214 0.000000 2.898764 3.314290 4.319779 3.523878 2.983089 3.552706 1.569686 0.000000 3.732949 4.545024 5.156587 3.806728 3.330924 3.622031 2.630802 1.527062 0.000000 2.820204 4.029205 3.233740 3.718685 1.387553 1.252787 1.522018 2.578045 2.972312 0.000000 3.724168 4.807288 5.150018 3.211240 4.220854 3.698191 3.282692 2.579152 1.420205 3.502069 0.000000 5.069386 5.810066 6.381903 5.209930 3.570228 4.416700 3.691038 2.540645 1.418895 3.722288 2.443567 0.000000 2.771906 1.490386 3.371904 3.314305 6.426224 5.783427 4.128281 4.668835 5.778988 5.404997 5.818908 7.097104 0.000000 2.781271 4.022793 1.498340 3.165039 5.123696 3.233894 3.980079 5.344242 5.856937 3.872014 5.555847 7.060562 4.469356 0.000000 5.043996 6.199541 6.359093 4.329964 5.106988 4.538658 4.604020 3.870551 2.456385 4.542368 1.412957 2.814877 7.144491 6.549590 0.000000 6.109277 7.009026 7.396520 5.968617 4.591736 5.147922 4.909316 3.851038 2.464687 4.721356 2.829989 1.413637 8.221429 7.870871 2.442653 0.000000 5.269132 6.360812 5.381156 6.092396 1.500961 2.777545 3.782740 4.356189 4.345624 2.457032 5.058617 4.290674 7.780131 5.765454 5.636035 4.966595 0.000000 4.056447 2.416138 4.681732 4.695621 7.239710 6.989703 5.012172 5.310168 6.556293 6.415963 6.796105 7.755875 1.526136 5.896101 8.137557 8.956515 8.671832 0.000000 4.047379 4.931463 2.416689 4.589386 6.101315 4.405342 5.167244 6.633720 7.275495 5.010314 7.061955 8.438037 5.169855 1.525760 8.058845 9.292595 6.619218 6.466832 0.000000 6.102410 7.178103 7.390276 5.608026 5.273661 5.204387 5.286022 4.375116 2.848667 5.072452 2.456398 2.447610 8.245417 7.649363 1.414462 1.413613 5.603693 9.128189 9.125487 0.000000 5.801467 6.824305 5.455193 6.798799 2.491562 3.349392 4.536482 5.447709 5.685921 3.234728 6.345452 5.769148 8.173407 5.742676 7.003608 6.493235 1.530171 9.062587 6.257772 7.079207 0.000000 2.386958 2.559770 3.026537 3.817232 2.596666 3.188918 1.105743 2.179258 3.508644 2.146593 4.327931 4.399742 4.031136 4.324982 5.655738 5.716074 4.041165 4.684192 5.265337 6.249609 4.542569 0.000000 2.853613 2.821247 4.459533 3.329194 4.028948 4.355367 2.175490 1.106904 2.182065 3.481208 2.902000 3.267919 3.996803 5.566627 4.226352 4.489795 5.436457 4.501572 6.846378 4.878205 6.457898 2.607124 0.000000 3.765721 3.906671 5.008423 4.585262 2.888429 4.139748 2.156965 1.104159 2.153040 2.985604 3.464620 2.580586 5.301884 6.130792 4.608421 3.992713 4.258017 5.713052 7.310885 4.826016 5.333830 2.308521 1.773736 0.000000 3.017696 4.170689 4.461725 2.193882 4.567048 3.602763 3.153653 2.798885 2.184778 3.560976 1.097185 3.440945 5.016315 4.805625 2.178434 3.927124 5.497927 6.116530 6.324485 3.447688 6.618164 4.204577 2.870857 3.852754 0.000000 5.486508 6.020813 6.718338 5.892493 3.438718 4.832853 3.868811 2.726611 2.178020 3.936356 3.437751 1.097309 7.377833 7.539773 3.912179 2.177034 4.179232 7.882060 8.827273 3.440087 5.602793 4.328118 3.491832 2.297679 4.348232 0.000000 2.939950 2.125554 3.790493 2.905364 6.820822 5.963053 4.461238 4.809154 5.686485 5.702518 5.489739 7.051933 1.106613 4.643343 6.718633 8.047691 8.144233 2.194393 5.504088 7.906545 8.668347 4.615330 4.051830 5.587767 4.591920 7.473172 0.000000 3.037597 2.120335 3.034067 3.642264 6.713235 5.861495 4.555764 5.380691 6.477418 5.640093 6.459130 7.812757 1.106816 3.983838 7.765493 8.925639 7.970400 2.191697 4.409736 8.908381 8.177802 4.404573 4.861267 6.020294 5.601599 8.102378 1.803449 0.000000 3.093288 4.589975 2.116967 3.405329 4.554123 2.447410 3.857217 5.194982 5.497164 3.350054 5.183620 6.579209 5.273231 1.104114 6.046001 7.283108 4.979786 6.690152 2.199400 7.050690 4.986293 4.343755 5.613395 5.958534 4.580713 7.084313 5.408834 4.929057 0.000000 2.897617 4.127482 2.130672 2.728223 5.815701 3.810027 4.411172 5.576373 5.961189 4.474298 5.429454 7.245812 4.320117 1.105748 6.351766 7.964295 6.511720 5.824515 2.197423 7.574881 6.657231 4.897469 5.649924 6.485937 4.537819 7.844234 4.240963 3.872523 1.799155 0.000000 5.436386 6.667911 6.671854 4.438736 5.959144 5.024906 5.326754 4.748854 3.445003 5.244240 2.172079 3.910851 7.449827 6.661309 1.095993 3.437301 6.419202 8.530748 8.165154 2.179611 7.707851 6.412795 4.990740 5.582840 2.497783 5.008149 6.895996 8.012111 6.174693 6.308626 0.000000 7.119086 7.965779 8.360553 7.051374 5.159533 5.980294 5.790412 4.718457 3.454244 5.518528 3.926137 2.178382 9.214419 8.847765 3.438879 1.096167 5.347164 9.880678 10.235699 2.181029 6.868282 6.505701 5.381871 4.660532 5.023282 2.503887 9.079560 9.930486 8.214825 8.993436 4.347354 0.000000 5.283566 6.598245 5.435163 5.839044 2.122917 2.458202 4.017895 4.545687 4.223854 2.570219 4.654679 4.208797 7.957066 5.578543 5.037952 4.637829 1.103647 8.983495 6.533763 5.038334 2.192918 4.528923 5.611906 4.668515 5.097664 4.357127 8.188017 8.136611 4.668492 6.214183 5.710751 5.074228 0.000000 6.057612 7.016619 6.334744 6.867716 2.056256 3.764134 4.395670 4.650614 4.542482 3.269837 5.419363 4.146106 8.478799 6.813177 5.882429 4.743940 1.101362 9.255248 7.690999 5.592101 2.199239 4.593547 5.748644 4.337516 6.026512 3.829291 8.845360 8.762366 6.050680 7.530218 6.755518 4.911633 1.809208 0.000000 4.913708 3.391515 5.412760 5.356442 8.298928 7.906136 6.044878 6.345290 7.524187 7.418580 7.648765 8.752925 2.168862 6.485843 8.946240 9.908240 9.713135 1.105778 6.936053 9.997725 10.069837 5.755960 5.495629 6.789183 6.895810 8.923321 2.546040 2.541670 7.369271 6.299665 9.249341 10.851860 9.988435 10.327067 0.000000 4.351514 2.661342 4.729774 5.293219 7.100067 7.070341 5.062024 5.496794 6.878267 6.413443 7.291721 7.999081 2.175800 6.048884 8.677970 9.282366 8.516736 1.103296 6.457651 9.586929 8.771378 4.504681 4.820064 5.732633 6.693595 7.994172 3.108222 2.533962 6.829662 6.167137 9.159653 10.156593 8.948384 9.077664 1.793133 0.000000 4.288003 2.668340 5.246867 4.822472 7.206110 7.158739 4.982294 4.947424 6.149230 6.472770 6.459195 7.267940 2.175628 6.502090 7.766231 8.452377 8.683546 1.103355 7.246351 8.675084 9.232150 4.713960 4.012766 5.284516 5.884643 7.365099 2.535647 3.106350 7.184716 6.405796 8.212117 9.337043 8.999870 9.162367 1.792745 1.791016 0.000000 4.908810 5.925447 3.392623 5.201051 6.808051 4.919810 6.034323 7.466093 7.951609 5.715327 7.600695 9.089085 6.101346 2.165550 8.462561 9.825376 7.151267 7.444120 1.106142 9.543604 6.744752 6.236117 7.715522 8.189410 6.854689 9.548484 6.315417 5.328382 2.548886 2.550135 8.455117 10.763587 6.936446 8.246886 7.850610 7.495199 8.223719 0.000000 4.372925 5.174231 2.658643 5.201034 5.748580 4.343994 5.140452 6.685837 7.412238 4.848219 7.386167 8.470122 5.599090 2.176823 8.414248 9.384669 6.173881 6.772682 1.103476 9.362824 5.600833 5.075968 7.008680 7.221316 6.770191 8.739979 6.097273 4.869411 2.543909 3.110927 8.636517 10.263132 6.220961 7.229958 7.327902 6.593292 7.542138 1.792370 0.000000 4.240442 4.775223 2.673809 4.788518 6.789375 5.231238 5.569142 6.987474 7.762469 5.681749 7.560539 8.996635 4.721556 2.179359 8.635423 9.920785 7.460414 5.928478 1.103640 9.761782 7.124237 5.558902 7.040670 7.663196 6.741991 9.365497 5.098617 3.807428 3.113629 2.541262 8.731629 10.894086 7.446498 8.502662 6.261614 5.913447 6.812520 1.793548 1.790590 0.000000 7.107965 8.228817 8.350038 6.502562 6.212127 6.066099 6.352828 5.471122 3.944736 6.047189 3.449137 3.442608 9.251867 8.494215 2.183122 2.181788 6.369833 10.155895 9.963769 1.096075 7.830920 7.326668 5.952840 5.898921 4.351492 4.347169 8.855464 9.902195 7.844925 8.372518 2.514792 2.516290 5.713316 6.302843 10.996380 10.647687 9.693285 10.301718 10.226848 10.634604 0.000000 5.309118 6.422875 4.703884 6.289488 2.796090 2.882325 4.366518 5.519193 5.828538 3.058216 6.310980 6.156380 7.672352 4.831053 7.036700 6.905168 2.181363 8.665234 5.237049 7.318061 1.102779 4.405340 6.450370 5.588624 6.406785 6.134287 8.160279 7.555321 4.074459 5.787796 7.631896 7.416460 2.519768 3.111565 9.617048 8.398878 8.947905 5.677085 4.568944 6.140838 8.090072 0.000000 6.043591 6.811309 5.675987 7.224941 2.728157 4.031271 4.685317 5.585485 6.054136 3.640086 6.884834 6.115146 8.169845 6.177054 7.662632 6.986005 2.184187 8.903767 6.581623 7.716795 1.103555 4.433418 6.545881 5.297206 7.151849 5.774223 8.780826 8.179911 5.571661 7.146413 8.439976 7.321707 3.109736 2.550961 9.924581 8.491141 9.072254 7.180805 5.823249 7.340092 8.527947 1.795830 0.000000 6.813780 7.905454 6.422237 7.713698 3.445845 4.155912 5.577643 6.412049 6.489291 4.206476 7.087549 6.428141 9.242988 6.549872 7.582774 6.977590 2.167202 10.160139 6.992572 7.539433 1.105839 5.637320 7.453603 6.285170 7.421814 6.265696 9.709415 9.222667 5.708328 7.450883 8.247523 7.236836 2.553864 2.542666 11.161350 9.872270 10.330255 7.352452 6.315140 7.919536 8.178273 1.788655 1.789876 0.000000 C15H23O5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.1312609999998 AuxInfo=1/0/N:21,18,19,17,13,14,20,15,16,11,12,8,9,7,10,6,4,5,2,3,1/E:(2,3)(5,6)(8,9)(10,11)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.1,17.1,21.4/rA:44P4OOO1OO1CCC3C3C3C3CCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s5s6s7;s9;s9;s2;s3;s11;s12;s5;s13;s14;s15s16;s17;s7;s8;s8;s11;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3236615 0.1980853 0.1564935 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= 15576 NPrTT= 77537 LenC2= 13626 LenP2D= 41393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.00D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 254 254 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1300.81998023789 -1300.47000076538 0.349979472514 -1300.97862935019 -0.508628584806 -1300.00174901527 0.976880334915 -1301.42150167914 -1.419752663873 -1301.42116516531 0.000336513837 -1301.45982168318 -0.038656517870 -1301.46238540283 -0.002563719649 -1301.46249977142 -0.000114368589 -1301.46251662559 -0.000016854171 -1301.46249004678 0.000026578810 -1301.46249069573 -0.000000648957 -1301.46249059833 0.000000097407 -1301.46249215899 -0.000001560664 -1301.46249233215 -0.000000173156 -1301.46249233465 -0.000000002507 -1301.46249233484 -0.000000000189 -1301.46249233482 0.000000000020 -1301.46249233481 0.000000000009 -1301.46249233 19 1.295651366893e+03 -6.954806529438e+03 2.407489859430e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 3.09D+02 7.88D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.66D+02 3.84D+00. 132 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 3.74D-01 7.17D-02. 132 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.23D-04 6.96D-04. 83 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.11D-08 1.35D-05. 6 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.22D-12 8.01D-08. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 8.55D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 619 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.333 -0.876 176.678 0.166 -3.080 185.236 367.499 -0.215 262.945 7.259 -22.578 393.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6138.900S 2018-03-17T16:36:26.000+01:00 -76.48469 -18.81466 -18.78305 -18.77971 -18.77168 -18.73671 -10.04336 -9.96235 -9.95252 -9.94876 -9.94238 -9.91983 -9.91017 -9.90014 -9.89931 -9.89923 -9.89885 -9.89611 -9.89152 -9.88852 -9.88667 -6.45554 -4.67247 -4.67225 -4.66986 -1.01780 -0.95491 -0.94077 -0.91696 -0.86748 -0.77429 -0.74636 -0.70482 -0.69459 -0.67929 -0.67181 -0.66441 -0.61240 -0.59947 -0.56803 -0.55369 -0.53751 -0.52507 -0.52092 -0.49373 -0.47042 -0.45403 -0.44456 -0.44173 -0.42706 -0.42208 -0.41781 -0.41117 -0.40155 -0.39761 -0.39169 -0.38395 -0.37593 -0.36419 -0.36182 -0.35617 -0.35421 -0.35287 -0.34271 -0.34086 -0.33685 -0.33324 -0.32846 -0.32389 -0.31357 -0.30980 -0.30160 -0.29578 -0.29267 -0.28586 -0.28461 -0.26542 -0.24988 -0.23989 -0.23765 -0.22996 -0.22852 -0.21716 -0.21367 -0.05855 -0.03543 -0.02951 -0.02554 0.00927 0.02543 0.04964 0.06984 0.08035 0.08693 0.09071 0.09537 0.10006 0.10756 0.11045 0.11302 0.11636 0.12372 0.12993 0.13798 0.14229 0.14468 0.14796 0.15372 0.15510 0.16187 0.16811 0.17067 0.17503 0.17624 0.17673 0.18383 0.18806 0.18998 0.19046 0.19645 0.19758 0.20080 0.20367 0.20531 0.22271 0.23466 0.23889 0.24291 0.24784 0.26278 0.26739 0.27347 0.27476 0.27918 0.28112 0.28455 0.29073 0.29275 0.29546 0.30178 0.30641 0.31015 0.31943 0.32337 0.33326 0.34100 0.34235 0.35267 0.35676 0.35748 0.36568 0.37478 0.37593 0.38877 0.39858 0.40627 0.41393 0.41816 0.42663 0.43101 0.44040 0.45088 0.45946 0.47221 0.47435 0.48690 0.51752 0.52370 0.52894 0.53375 0.54397 0.57023 0.58336 0.59052 0.60012 0.61157 0.63498 0.63701 0.66541 0.67223 0.69974 0.71402 0.72677 0.74153 0.75361 0.77327 0.78560 0.79577 0.81015 0.83394 0.83770 0.85611 0.86241 0.87525 0.88524 0.89281 0.90577 0.92061 0.92202 0.92998 0.93537 0.94279 0.94538 0.97305 0.98981 1.00137 1.00925 1.02347 1.03991 1.05298 1.06155 1.07076 1.07324 1.07939 1.08120 1.08827 1.09096 1.10536 1.10836 1.11955 1.14569 1.15359 1.18301 1.18732 1.20719 1.21322 1.25883 1.27127 1.27543 1.29957 1.34541 1.38938 1.42727 1.49896 1.56223 1.61626 1.70677 1.75222 1.78496 4.72504 4.77742 4.81322 6.32554 22.31029 22.43584 22.48188 22.48833 22.49998 22.55775 22.56596 22.60932 22.61207 22.61906 22.62804 22.65252 22.68147 22.69962 22.79309 41.46151 41.50940 41.51174 41.55109 41.56570 166.69919 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 P O O O O O 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 H H H H H 1.290413 -0.527985 -0.522051 -0.635447 -0.260513 -0.238686 -0.602956 -0.530818 0.479356 0.322176 -0.403973 -0.430972 -0.208315 -0.224346 -0.236912 -0.227955 -0.257166 -0.660305 -0.660588 -0.243038 -0.663082 0.317155 0.260077 0.234415 0.309274 0.225274 0.230895 0.218571 0.249725 0.229871 0.227068 0.223099 0.241668 0.225336 0.208834 0.230548 0.228623 0.208694 0.228482 0.222916 0.225287 0.249562 0.227863 0.219926 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 20 21 P O O O O O C C C C C C C C C C C C C C C 1.290413 -0.527985 -0.522051 -0.635447 -0.260513 -0.238686 -0.285801 -0.036327 0.479356 0.322176 -0.094699 -0.205697 0.241152 0.255250 -0.009844 -0.004857 0.209838 0.007700 -0.000496 -0.017751 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