Gaussian 09 GINC-KIMIK2035 CBGUSER 000237137 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:16,17,6,7,18,19,9,10,13,12,15,5,20,8,14,11,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,13.3,15.3,16.3,19.1,20.1/rA:38OO1O1OCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1;s6s8;s7s8;s2s5;s11;s12;s3s13;s14;s15;s15;s16;s17;s4s18s19;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s1;s12;s13;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22635.inp" -scrdir="/scratch/" chk=000237137.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 8 31 11 14 20 38 6 7 11 21 9 22 23 10 24 25 9 10 26 27 28 29 30 12 13 32 14 33 15 16 17 18 34 19 35 20 36 20 37 1.4338 0.9778 1.2107 1.2141 1.3668 0.9916 1.5386 1.5408 1.5272 1.1186 1.5301 1.1099 1.1074 1.531 1.1066 1.109 1.537 1.5382 1.1164 1.1067 1.1092 1.1091 1.1066 1.496 1.3316 1.0919 1.4995 1.0962 1.4821 1.4091 1.4075 1.3886 1.0941 1.3929 1.0963 1.4087 1.0887 1.4045 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 20 6 6 6 7 7 11 5 5 5 9 9 22 5 5 5 10 10 24 1 1 1 9 9 10 6 6 6 8 8 27 7 7 7 8 8 29 2 2 5 11 11 13 12 12 14 3 3 13 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 4 4 18 1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 38 7 11 21 11 21 21 9 22 23 22 23 23 10 24 25 24 25 25 9 10 26 10 26 26 8 27 28 27 28 28 8 29 30 29 30 30 5 12 12 13 32 32 14 33 33 13 15 15 16 17 17 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 110.9849 112.5771 110.8023 110.1235 108.6667 108.7989 108.9784 109.4488 111.3781 109.6567 109.9593 110.4858 109.9041 105.2819 111.0422 110.3736 109.8362 109.6617 109.7742 106.0295 110.5717 110.3063 101.2873 112.7529 110.7657 110.5849 112.8726 110.1127 109.5313 109.2627 108.8307 105.9909 112.7635 109.5424 110.1708 108.7501 109.2522 106.136 123.1956 121.8644 114.9381 121.5116 115.7321 122.7551 122.8867 122.651 114.4521 120.7787 122.6965 116.5139 122.1603 118.055 119.7839 120.5768 120.127 119.296 120.7989 118.9555 120.2456 118.3832 121.9899 119.6269 118.0953 120.648 121.2567 115.1131 122.5252 122.3617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 D105 31 31 31 38 38 7 7 7 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 7 7 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 1 10 10 10 26 26 26 1 1 1 9 9 9 26 26 26 2 2 5 5 11 11 32 32 12 12 33 33 3 3 13 13 14 14 17 17 14 14 16 16 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 37 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 10 26 18 19 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 2 12 2 12 2 12 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 13 32 13 32 14 33 14 33 3 15 3 15 16 17 16 17 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 4 19 4 19 4 18 4 18 59.9458 -65.4593 177.4022 179.8926 -0.1512 56.7203 -65.8898 178.802 177.1404 54.5303 -60.7778 -62.9859 174.404 59.0959 -57.0126 -178.8448 64.5971 -178.2175 59.9503 -56.6078 62.5067 -59.3255 -175.8836 -30.7624 149.739 90.8573 -88.6413 -150.1612 30.3402 -52.9596 69.4377 -174.3825 69.1725 -168.4301 -52.2504 -175.0733 -52.676 63.5038 53.6395 174.8942 -68.7103 175.8862 -62.8592 53.5364 -68.0064 53.2483 169.6438 -74.7096 162.4181 47.1091 49.3019 -73.5704 171.1206 173.8277 50.9554 -64.3536 74.437 -47.2669 -162.6987 -49.7206 -171.4245 73.1437 -174.3454 63.9506 -51.4812 39.7982 -140.5864 -140.6958 38.9195 178.9279 0.1548 -0.66 -179.4332 -76.5264 104.6413 102.3388 -76.4935 176.2545 -3.4284 -4.9376 175.3795 -179.7635 0.1038 -0.0859 179.7814 179.857 -0.1313 0.1663 -179.822 -0.0417 -179.986 -179.91 0.1457 -0.1139 179.9007 179.8743 -0.1111 -179.9486 0.0951 -0.003 -179.9593 -179.9706 -0.0175 0.0147 179.9678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 9909 LenP2D= 31566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.15D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00322 0.00433 0.00508 0.00584 0.00627 0.00710 0.01237 0.01716 0.01822 0.01870 0.01937 0.01980 0.01987 0.02016 0.02063 0.02069 0.02103 0.02120 0.02127 0.02136 0.02157 0.02923 0.03354 0.03649 0.03849 0.04047 0.04353 0.04590 0.04705 0.04723 0.04775 0.05238 0.05455 0.05680 0.06050 0.06419 0.07650 0.08040 0.08193 0.08214 0.08272 0.08311 0.09226 0.12058 0.13434 0.14935 0.15530 0.15782 0.15964 0.15999 0.16000 0.16008 0.16029 0.16160 0.16991 0.17948 0.20620 0.21382 0.21920 0.22099 0.22933 0.23350 0.24259 0.24760 0.24973 0.25022 0.25711 0.27091 0.27352 0.28070 0.28464 0.28821 0.29239 0.29645 0.31115 0.31678 0.31924 0.32337 0.32539 0.32694 0.32694 0.32768 0.32882 0.32914 0.32959 0.32969 0.33433 0.34092 0.34127 0.34410 0.34646 0.34976 0.35412 0.35975 0.40533 0.41121 0.42235 0.44597 0.45232 0.45962 0.48139 0.49233 0.51341 0.51862 0.59261 0.83474 0.98380 RFO step: Lambda=-2.43664861D-08. 1 2 0.00123427 0.00000096 0.00000042 0.00000005 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 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 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 D99 D100 D101 D102 D103 D104 D105 2.79844 1.87285 2.39715 2.41346 2.64012 1.87073 2.91781 2.95871 2.89101 2.10175 2.92530 2.09468 2.08945 2.92332 2.09039 2.09629 2.92219 2.92312 2.08612 2.09606 2.08932 2.08909 2.09611 2.82749 2.57745 2.07540 2.82855 2.07052 2.82134 2.69494 2.69097 2.65449 2.06680 2.65011 2.06884 2.67484 2.06629 2.68492 2.07421 1.90144 1.94508 1.93078 1.97026 1.90973 1.90122 1.86482 1.88348 1.94435 1.90086 1.92034 1.94001 1.91931 1.83593 1.93669 1.93186 1.89826 1.91646 1.92259 1.85628 1.94578 1.94073 1.79423 1.94217 1.92093 1.91463 1.96170 1.90914 1.92401 1.89537 1.90097 1.87020 1.95950 1.91888 1.90948 1.90006 1.89911 1.87478 2.13178 2.12216 2.02887 2.13636 2.07333 2.07343 2.11680 2.05809 2.10829 2.09237 2.10709 2.08373 2.16338 2.05416 2.06565 2.11213 2.10985 2.06120 2.11619 2.05503 2.11196 2.08620 2.12191 2.07507 2.08277 2.09972 2.10070 2.03702 2.14274 2.10342 0.94913 -1.22930 3.00635 3.14113 -0.00076 0.97268 -1.17334 3.10595 3.10819 0.96218 -1.04172 -1.07727 3.05990 1.05600 -0.97494 -3.10732 1.14256 3.13286 1.00048 -1.03283 1.10240 -1.02998 -3.06329 -0.32898 2.84153 1.82302 -1.28966 -2.44168 0.72882 -0.95820 1.14855 -3.08249 1.16523 -3.01120 -0.95906 -3.09206 -0.98531 1.06683 0.96010 3.07812 -1.15017 3.10142 -1.06375 0.99114 -1.14303 0.97498 3.02987 -1.25133 2.91719 0.88603 0.92628 -1.18837 3.06365 3.05254 0.93788 -1.09328 1.24874 -0.88002 -2.91821 -0.93171 -3.06047 1.18453 -3.06162 1.09280 -0.94539 -0.00312 3.12559 3.10973 -0.04474 3.13155 -0.00749 0.00283 -3.13621 -0.02095 3.11992 3.11801 -0.02430 3.12460 -0.01402 -0.01627 3.12831 -3.13831 0.00098 0.00029 3.13957 3.13953 -0.00167 0.00074 -3.14045 -0.00097 3.14061 -3.14032 0.00126 -0.00105 3.14077 3.14013 -0.00124 -3.14123 0.00066 0.00037 -3.14092 -3.14093 0.00034 0.00043 -3.14148 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00001 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00001 -0.00003 0.00003 -0.00003 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00048 0.00043 0.00049 0.00010 0.00012 -0.00014 -0.00014 -0.00010 -0.00023 -0.00023 -0.00019 -0.00014 -0.00014 -0.00010 0.00014 0.00016 0.00022 0.00025 0.00027 0.00033 0.00017 0.00018 0.00024 -0.00015 0.00029 -0.00021 0.00023 -0.00019 0.00025 0.00004 0.00009 0.00003 0.00000 0.00004 -0.00001 0.00002 0.00007 0.00001 -0.00002 0.00002 -0.00007 -0.00004 0.00001 -0.00009 -0.00007 -0.00002 -0.00012 -0.00001 -0.00004 -0.00002 0.00007 0.00004 0.00006 0.00004 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00006 -0.00008 -0.00006 -0.00008 -0.00010 -0.00007 -0.00128 -0.00103 -0.00172 -0.00147 0.00051 0.00001 0.00026 -0.00024 0.00127 0.00124 0.00178 0.00176 0.00080 0.00069 0.00082 0.00072 0.00000 -0.00012 0.00011 -0.00001 0.00003 0.00005 -0.00007 -0.00005 -0.00006 -0.00012 0.00006 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00006 0.00003 0.00003 0.00006 0.00000 0.00003 0.00006 0.00000 0.00003 0.00006 -0.00002 -0.00001 0.00010 -0.00005 -0.00009 -0.00002 -0.00005 -0.00005 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00005 0.00001 -0.00003 0.00003 -0.00005 -0.00002 0.00001 0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00011 0.00001 -0.00001 -0.00007 0.00000 0.00007 -0.00001 0.00003 0.00004 -0.00007 0.00000 0.00001 0.00003 -0.00001 0.00005 0.00000 -0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00003 -0.00008 0.00003 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00004 0.00002 -0.00006 0.00000 0.00001 -0.00003 0.00004 0.00005 -0.00007 -0.00004 -0.00001 0.00004 -0.00002 0.00003 -0.00001 -0.00006 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00007 0.00004 0.00003 0.00000 -0.00004 0.00004 -0.00003 0.00004 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00050 0.00044 0.00051 0.00011 0.00014 -0.00008 -0.00007 -0.00002 -0.00006 -0.00004 0.00001 -0.00006 -0.00005 0.00000 0.00007 0.00007 0.00013 0.00012 0.00012 0.00018 0.00005 0.00006 0.00011 0.00004 0.00043 0.00003 0.00041 0.00007 0.00045 0.00007 0.00012 0.00005 0.00001 0.00006 -0.00001 0.00002 0.00007 0.00000 -0.00001 0.00004 -0.00006 0.00000 0.00005 -0.00004 -0.00005 0.00001 -0.00009 -0.00009 -0.00013 -0.00009 -0.00003 -0.00006 -0.00002 -0.00002 -0.00006 -0.00002 0.00007 0.00003 0.00007 0.00001 -0.00002 0.00001 -0.00003 -0.00006 -0.00003 -0.00151 -0.00127 -0.00189 -0.00165 0.00050 0.00000 0.00026 -0.00024 0.00125 0.00118 0.00176 0.00169 0.00110 0.00101 0.00117 0.00108 0.00002 -0.00007 0.00011 0.00001 -0.00001 0.00001 -0.00009 -0.00007 -0.00003 -0.00009 0.00006 0.00000 0.00000 0.00005 -0.00002 0.00003 -0.00002 -0.00006 0.00003 -0.00001 0.00004 0.00007 -0.00001 0.00003 2.79850 1.87284 2.39717 2.41352 2.64010 1.87071 2.91791 2.95866 2.89092 2.10174 2.92525 2.09464 2.08946 2.92329 2.09040 2.09631 2.92221 2.92311 2.08608 2.09606 2.08933 2.08911 2.09610 2.82751 2.57746 2.07540 2.82849 2.07053 2.82131 2.69497 2.69093 2.65447 2.06682 2.65013 2.06884 2.67488 2.06629 2.68492 2.07422 1.90133 1.94510 1.93077 1.97019 1.90973 1.90128 1.86481 1.88351 1.94440 1.90079 1.92034 1.94002 1.91934 1.83592 1.93674 1.93186 1.89824 1.91643 1.92263 1.85624 1.94578 1.94076 1.79416 1.94219 1.92096 1.91459 1.96169 1.90915 1.92401 1.89540 1.90099 1.87014 1.95950 1.91889 1.90945 1.90010 1.89917 1.87470 2.13174 2.12215 2.02892 2.13634 2.07336 2.07342 2.11675 2.05813 2.10831 2.09236 2.10708 2.08374 2.16331 2.05420 2.06567 2.11213 2.10981 2.06124 2.11616 2.05507 2.11195 2.08619 2.12193 2.07507 2.08279 2.09970 2.10069 2.03701 2.14276 2.10342 0.94963 -1.22886 3.00686 3.14124 -0.00062 0.97259 -1.17340 3.10593 3.10814 0.96214 -1.04171 -1.07733 3.05985 1.05600 -0.97487 -3.10725 1.14269 3.13298 1.00060 -1.03265 1.10245 -1.02992 -3.06318 -0.32894 2.84195 1.82305 -1.28925 -2.44162 0.72927 -0.95813 1.14867 -3.08244 1.16525 -3.01114 -0.95906 -3.09204 -0.98524 1.06684 0.96009 3.07816 -1.15023 3.10142 -1.06370 0.99110 -1.14308 0.97499 3.02978 -1.25143 2.91707 0.88594 0.92626 -1.18843 3.06363 3.05252 0.93783 -1.09330 1.24881 -0.87999 -2.91814 -0.93169 -3.06049 1.18454 -3.06165 1.09274 -0.94542 -0.00463 3.12433 3.10784 -0.04639 3.13204 -0.00749 0.00309 -3.13645 -0.01970 3.12110 3.11978 -0.02261 3.12569 -0.01301 -0.01510 3.12939 -3.13829 0.00090 0.00039 3.13958 3.13952 -0.00166 0.00065 -3.14052 -0.00101 3.14052 -3.14027 0.00126 -0.00105 3.14082 3.14011 -0.00121 -3.14126 0.00060 0.00040 -3.14093 -3.14089 0.00042 0.00043 -3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.006353 0.001234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.751561e-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 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 8 31 11 14 20 38 6 7 11 21 9 22 23 10 24 25 9 10 26 27 28 29 30 12 13 32 14 33 15 16 17 18 34 19 35 20 36 20 37 1.4809 0.9911 1.2685 1.2771 1.3971 0.9899 1.544 1.5657 1.5299 1.1122 1.548 1.1085 1.1057 1.547 1.1062 1.1093 1.5464 1.5468 1.1039 1.1092 1.1056 1.1055 1.1092 1.4962 1.3639 1.0983 1.4968 1.0957 1.493 1.4261 1.424 1.4047 1.0937 1.4024 1.0948 1.4155 1.0934 1.4208 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 20 6 6 6 7 7 11 5 5 5 9 9 22 5 5 5 10 10 24 1 1 1 9 9 10 6 6 6 8 8 27 7 7 7 8 8 29 2 2 5 11 11 13 12 12 14 3 3 13 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 4 4 18 1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 38 7 11 21 11 21 21 9 22 23 22 23 23 10 24 25 24 25 25 9 10 26 10 26 26 8 27 28 27 28 28 8 29 30 29 30 30 5 12 12 13 32 32 14 33 33 13 15 15 16 17 17 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 108.9447 111.4451 110.6254 112.8879 109.4197 108.9316 106.8466 107.9155 111.4033 108.911 110.0273 111.1546 109.9683 105.191 110.9641 110.6872 108.7622 109.8051 110.1565 106.357 111.4847 111.1955 102.8021 111.278 110.061 109.6999 112.397 109.3857 110.2377 108.5965 108.9175 107.1543 112.2712 109.9438 109.405 108.8654 108.8111 107.4168 122.1419 121.5908 116.2459 122.4044 118.7928 118.7987 121.2839 117.9198 120.7961 119.8839 120.7271 119.3889 123.9524 117.6946 118.3527 121.0162 120.8856 118.098 121.2488 117.7446 121.0066 119.5307 121.5764 118.8929 119.3341 120.3049 120.361 116.7124 122.7702 120.5174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 D102 D103 D104 31 31 31 38 38 7 7 7 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 7 7 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 1 10 10 10 26 26 26 1 1 1 9 9 9 26 26 26 2 2 5 5 11 11 32 32 12 12 33 33 3 3 13 13 14 14 17 17 14 14 16 16 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 10 26 18 19 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 2 12 2 12 2 12 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 13 32 13 32 14 33 14 33 3 15 3 15 16 17 16 17 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 4 19 4 19 4 18 4 54.381 -70.4335 172.2513 179.9737 -0.0438 55.7303 -67.2272 177.9576 178.0865 55.129 -59.6863 -61.7231 175.3194 60.5042 -55.8599 -178.0362 65.4639 179.4996 57.3233 -59.1767 63.1628 -59.0135 -175.5135 -18.8491 162.8074 104.4512 -73.8923 -139.8982 41.7583 -54.9008 65.807 -176.6138 66.763 -172.5291 -54.95 -177.1621 -56.4543 61.1249 55.01 176.3631 -65.9 177.6983 -60.9486 56.7883 -65.491 55.8621 173.599 -71.6961 167.1429 50.7658 53.0722 -68.0888 175.5341 174.8978 53.7368 -62.6403 71.5476 -50.4215 -167.2011 -53.383 -175.352 67.8684 -175.4181 62.6128 -54.1668 -0.179 179.0834 178.1744 -2.5632 179.4244 -0.4293 0.1621 -179.6916 -1.2006 178.7581 178.649 -1.3924 179.0263 -0.803 -0.932 179.2387 -179.8119 0.0559 0.0164 179.8841 179.8816 -0.0954 0.0425 -179.9345 -0.0558 179.9435 -179.9272 0.0722 -0.0602 179.9528 179.916 -0.071 -179.9793 0.0378 0.0213 -179.9616 -179.9622 0.0196 0.0248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:16,17,6,7,18,19,9,10,13,12,15,5,20,8,14,11,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,13.3,15.3,16.3,19.1,20.1/rA:38OO1O1OCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1;s6s8;s7s8;s2s5;s11;s12;s3s13;s14;s15;s15;s16;s17;s4s18s19;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s1;s12;s13;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.030451 0.000000 9.040118 5.230161 0.000000 12.633208 8.245980 6.350139 0.000000 3.717962 2.413033 5.346709 9.629358 0.000000 3.120472 2.827229 6.492822 10.792368 1.538594 0.000000 3.112903 3.227389 6.181227 9.856013 1.540849 2.534837 0.000000 1.433786 4.868386 8.162720 12.344169 2.973375 2.555727 2.555927 0.000000 2.442731 4.313984 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1.548001 2.987328 1.546356 0.000000 2.498424 4.743235 6.673268 12.351840 2.564677 2.987267 1.546956 1.546850 2.553435 0.000000 4.893588 1.268516 4.338199 9.024461 1.529856 2.561629 2.519140 4.424556 3.928783 3.899022 0.000000 6.060640 2.415868 2.842093 7.964462 2.569774 3.907328 3.190415 5.459962 5.111129 4.583390 1.496243 0.000000 7.213152 2.892548 2.403426 6.621010 3.846928 5.051694 4.418841 6.742249 6.368528 5.876595 2.507253 1.363930 0.000000 8.444826 4.388345 1.277149 5.725243 5.058006 6.382698 5.466492 7.882093 7.594849 6.839898 3.889103 2.494188 1.496802 0.000000 9.700934 5.314850 2.410114 4.233023 6.394888 7.628850 6.812802 9.244749 8.929128 8.240206 5.087834 3.835754 2.581227 1.492988 0.000000 9.952886 5.232137 3.722530 3.686010 6.804912 7.855706 7.304413 9.662346 9.273816 8.809710 5.348652 4.390118 3.026501 2.577024 1.426100 0.000000 10.877943 6.687761 2.812143 3.734938 7.554466 8.864403 7.885755 10.349295 10.089837 9.238955 6.350197 4.989655 3.863603 2.496591 1.424002 2.447521 0.000000 11.279476 6.518898 4.874063 2.394423 8.196881 9.208833 8.678620 11.040190 10.648196 10.191295 6.725415 5.794711 4.431126 3.855844 2.464018 1.404694 2.826599 0.000000 12.107081 7.741865 4.214490 2.473736 8.831285 10.086657 9.174889 11.648212 11.368569 10.565309 7.549868 6.262657 5.042665 3.801440 2.462996 2.829304 1.402380 2.462653 0.000000 12.287124 7.664846 5.067072 1.397093 9.110909 10.237013 9.524169 11.959547 11.618415 10.993304 7.707225 6.597263 5.266629 4.328749 2.837219 2.436538 2.436717 1.415463 1.420799 0.000000 4.426196 3.240215 4.943271 10.596763 1.112199 2.182427 2.167412 3.363894 2.808782 2.791466 2.150409 2.687282 4.020499 5.022497 6.440139 7.028216 7.478780 8.428697 8.808513 9.225890 0.000000 2.910614 2.632371 7.058504 11.505079 2.173046 1.108457 2.843123 2.895513 2.205327 3.423909 2.763612 4.233889 5.219587 6.641244 7.773419 7.829948 9.080180 9.134831 10.231750 10.252569 3.091808 0.000000 4.130296 2.926530 6.791537 11.457605 2.185396 1.105691 3.520038 3.523652 2.188125 3.991097 2.815396 4.110141 5.136856 6.470242 7.650287 7.814397 8.896345 9.134960 10.079993 10.183146 2.522287 1.758847 0.000000 4.118111 3.779289 4.684380 10.280744 2.213295 3.521378 1.106184 3.521288 3.993502 2.185477 2.750318 2.865123 4.019454 4.829844 6.196963 6.840496 7.152022 8.200587 8.462492 8.924019 2.502526 3.847948 4.369189 0.000000 2.871059 3.242122 5.939435 10.828502 2.190709 2.830885 1.109311 2.867794 3.400731 2.192328 2.736867 3.570319 4.602846 5.746832 6.960388 7.275073 8.106248 8.599717 9.316483 9.532561 3.082991 2.666857 3.838640 1.773520 0.000000 2.033744 6.066016 8.687143 14.311454 3.990892 3.522019 3.517388 1.103928 2.186548 2.182350 5.461510 6.424213 7.737809 8.814268 10.211925 10.692263 11.266395 12.078154 12.590673 12.960305 4.155148 3.907299 4.351957 4.346139 3.877687 0.000000 3.434262 4.897341 7.575477 13.128656 2.842023 2.183219 3.416400 2.171512 1.109185 2.847887 4.262479 5.241122 6.542094 7.646942 9.034327 9.502985 10.111201 10.890870 11.426840 11.778240 2.643135 3.110150 2.496865 4.247835 4.095455 2.466481 0.000000 2.675495 4.964465 8.666597 13.727489 3.512785 2.191523 3.980450 2.173059 1.105619 3.501342 4.743024 6.033447 7.228539 8.520057 9.803484 10.045664 11.010748 11.393660 12.256449 12.427902 3.828213 2.518768 2.538108 5.031110 4.209910 2.527166 1.782159 0.000000 2.666907 5.501751 7.145202 12.766170 3.524402 3.980060 2.186747 2.172727 3.500581 1.105499 4.699828 5.266214 6.483921 7.357680 8.721884 9.310444 9.663685 10.661556 10.971877 11.423739 3.806683 4.235241 5.028850 2.529302 2.503748 2.521196 3.850261 4.321425 0.000000 3.433553 5.240577 6.505119 12.504450 2.848128 3.412605 2.182571 2.174763 2.849270 1.109211 4.229147 4.692570 6.031334 6.848198 8.309187 9.019501 9.207313 10.413878 10.576315 11.121374 2.619649 4.111286 4.240169 2.496060 3.102253 2.467389 2.696014 3.852185 1.785090 0.000000 0.991068 4.371011 8.130616 12.816427 3.365684 2.762547 2.869631 2.031786 2.643890 2.762550 4.274135 5.517596 6.573536 7.870479 9.051880 9.200388 10.281681 10.498943 11.462724 11.557912 4.231825 2.241608 3.748684 3.883237 2.350753 2.868525 3.691448 2.860264 3.041215 3.782897 0.000000 6.180933 3.377606 2.506431 8.399954 2.733115 4.217516 3.128839 5.387533 5.163516 4.316280 2.242283 1.098254 2.123602 2.688978 4.170870 5.008217 5.093246 6.389379 6.455231 7.006431 2.485270 4.737965 4.496768 2.562950 3.770933 6.239739 5.117036 6.180906 4.960478 4.202501 5.793730 0.000000 7.361686 2.562324 3.384377 6.386316 4.201440 5.164834 4.862203 7.062529 6.606820 6.371135 2.695007 2.111938 1.095672 2.262792 2.813646 2.701580 4.225694 4.047585 5.196016 5.118635 4.574119 5.138624 5.170186 4.642438 4.842347 8.112540 6.906887 7.351923 6.989422 6.664047 6.614445 3.084802 0.000000 9.237910 4.386086 4.102753 4.542058 6.215939 7.129083 6.785408 9.038174 8.599421 8.315128 4.704933 4.007402 2.702546 2.837254 2.198012 1.093706 3.449592 2.148608 3.922774 3.416913 6.566060 7.005990 7.068477 6.465108 6.663191 10.098582 8.912959 9.301601 8.851649 8.618372 8.436435 4.818294 2.016945 0.000000 10.886521 7.034626 2.431843 4.644332 7.548536 8.939606 7.804899 10.249292 10.049660 9.051812 6.506046 5.051794 4.142711 2.651147 2.162829 3.429690 1.094783 3.921070 2.178761 3.439117 7.343266 9.262991 9.013133 6.985037 8.144126 11.099816 9.978937 11.024177 9.448046 8.908568 10.374690 4.915985 4.741368 4.345054 0.000000 11.644043 6.804578 5.857954 2.588166 8.708390 9.592836 9.226979 11.510497 11.079108 10.762441 7.196546 6.443453 5.095864 4.758164 3.463247 2.185707 3.919742 1.093436 3.444089 2.166741 9.033816 9.415432 9.482615 8.840781 9.049249 12.575759 11.393968 11.750477 11.239632 11.063721 10.809897 7.152541 4.508810 2.492593 5.014345 0.000000 13.014572 8.769277 4.859416 2.741265 9.727971 11.028125 10.024554 12.508584 12.262956 11.366060 8.506152 7.162274 6.005802 4.670120 3.456906 3.926924 2.173684 3.457342 1.097625 2.190877 9.637523 11.218877 11.030899 9.251933 10.212109 13.418131 12.270238 13.179865 11.739846 11.316528 12.404996 7.242281 6.242130 5.020355 2.520223 4.347914 0.000000 14.238808 9.648447 6.735689 0.989945 11.068517 12.215393 11.443336 13.906006 13.585225 12.893203 9.682752 8.533686 7.222422 6.178192 4.715408 4.417178 3.932477 3.242713 2.542790 1.985742 11.142792 12.237962 12.149762 10.789776 11.456726 14.893791 13.717293 14.405407 13.284314 12.987656 13.514573 8.866398 7.104278 5.358698 4.676414 3.563163 2.386943 0.000000 1.1851137 0.0946009 0.0910375 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 9680 LenP2D= 30825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.56D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 220 220 220 220 220 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -919.769171147595 -919.776280709149 -0.007109561554 -920.061519374684 -0.285238665535 -920.109186161611 -0.047666786927 -920.172084462722 -0.062898301112 -920.174115293677 -0.002030830955 -920.174569835944 -0.000454542267 -920.174628460440 -0.000058624496 -920.174640944370 -0.000012483930 -920.174868647686 -0.000227703316 -920.174868587461 0.000000060225 -920.174868909049 -0.000000321588 -920.174868971251 -0.000000062202 -920.174868995800 -0.000000024549 -920.174868997278 -0.000000001478 -920.174868997347 -0.000000000069 -920.174868997377 -0.000000000029 -920.174868997 17 9.167025611778e+02 -4.998945586176e+03 1.736654003241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50473238e+00 5.84878738e-01 4.20662423e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015266416 -0.021769159 0.011877084 0.005158614 -0.076421021 -0.017554411 -0.003188109 0.076252087 -0.028301309 0.024477719 -0.007910966 0.010778039 -0.000038598 0.000220520 -0.008436006 0.000395105 -0.004576547 -0.003491208 0.003409721 0.000493352 0.007056366 -0.008196927 0.014791565 -0.001728884 -0.008399837 0.005740856 -0.007756038 -0.004653750 0.010024780 0.006687144 -0.003293153 0.072469479 0.013605905 -0.021236890 -0.003106039 0.013331700 0.021657618 -0.002137792 -0.012703644 0.002233185 -0.063304791 0.023719372 -0.003814778 0.003680986 -0.003159791 -0.010029865 -0.006779184 -0.000503483 0.003385462 0.011251586 -0.004128358 0.001182292 -0.001680412 0.000871226 -0.003727028 0.001780947 -0.001797878 -0.003974682 -0.004087714 0.000749394 0.001173870 -0.004782388 0.003236205 0.001823175 0.001013448 0.000568353 -0.000279309 -0.000131570 0.000647000 -0.000081044 -0.000006403 0.001228731 0.001004846 -0.001035974 -0.001538697 0.008563161 0.001534357 -0.002972216 0.001552727 0.001984474 0.000155403 -0.000041125 0.001161925 0.002279744 -0.001092060 -0.000331625 -0.002017004 0.001370941 0.001358625 -0.001856215 0.008426218 -0.006838345 -0.001634706 0.002036279 0.006514546 0.000221222 -0.004644962 -0.004597297 0.000657308 -0.001182243 0.000219016 -0.000135268 -0.001670018 -0.000931670 -0.000130608 0.001433187 -0.002282488 0.001486411 0.007183730 0.003674261 0.000513904 -0.001657056 -0.001455428 0.000175209 0.076421021 0.015491262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -920.201117697281 -920.201218948804 -0.000101251523 -920.201217860859 0.000001087945 -920.201559082146 -0.000341221287 -920.201558574794 0.000000507353 -920.201559443506 -0.000000868712 -920.201559692192 -0.000000248686 -920.201559723782 -0.000000031590 -920.201559725494 -0.000000001712 -920.201559726012 -0.000000000518 -920.201559726094 -0.000000000082 -920.201559726120 -0.000000000026 -920.201559726 12 9.157013162763e+02 -4.943796447717e+03 1.709734616905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13237 0.85944 0.94737 0.91325 1.14737 1.03681 1.24687 0.39454 0.28099 0.48532 1.13255 0.85914 0.97783 0.86503 1.34314 1.06250 0.95525 0.44897 0.21470 0.35015 1.13254 0.85916 0.97534 0.86844 1.33163 1.05576 0.97362 0.46209 0.22506 0.36047 1.13231 0.85943 0.95028 0.89696 0.98603 1.16853 1.29957 0.21978 0.38450 0.51819 1.17430 0.81401 0.72237 0.60194 0.86509 0.90147 0.86636 0.02042 0.09015 0.06275 1.17427 0.81422 0.71954 0.64188 0.85244 0.89436 0.91867 0.07225 0.14070 0.25168 1.17431 0.81420 0.72224 0.64127 0.88444 0.91624 0.85032 0.14103 0.23021 0.10426 1.17449 0.81411 0.74184 0.57022 0.93337 0.76595 0.82853 0.15826 0.05232 0.04978 1.17428 0.81421 0.72239 0.63293 0.88166 0.90988 0.87339 0.12230 0.20667 0.09977 1.17429 0.81420 0.72413 0.63218 0.85249 0.88793 0.92231 0.04762 0.14772 0.21104 1.17465 0.81371 0.78855 0.39717 0.93962 0.85300 0.66103 0.06321 0.00636 0.18129 1.17444 0.81387 0.76024 0.55576 0.92457 0.94698 0.72094 -0.00144 0.13321 0.22032 1.17444 0.81384 0.76092 0.56435 0.92660 0.95031 0.71455 0.01244 0.11441 0.21751 1.17458 0.81375 0.78668 0.37849 0.93253 0.85697 0.69194 0.03599 0.05610 0.18573 1.17434 0.81386 0.75078 0.46905 0.90258 0.91017 0.79959 -0.09795 -0.27255 0.23564 1.17441 0.81398 0.75471 0.56073 0.93630 0.92796 0.73857 0.09581 0.07305 0.23332 1.17441 0.81399 0.75657 0.55735 0.91251 0.96381 0.72392 0.04070 0.17740 0.20526 1.17433 0.81408 0.74799 0.55172 0.90662 0.93740 0.78834 0.04735 0.15815 0.24168 1.17432 0.81411 0.74372 0.55278 0.93472 0.89748 0.80444 0.15283 0.04427 0.27115 1.17451 0.81399 0.78123 0.32093 0.78311 0.94409 0.78604 -0.02051 -0.06706 0.19092 0.51164 0.26581 0.51150 0.27270 0.51303 0.26025 0.51534 0.24936 0.51252 0.27228 0.52048 0.25379 0.51206 0.29396 0.51204 0.25795 0.51154 0.25674 0.51168 0.29534 0.49054 0.17994 0.50807 0.22349 0.51147 0.23745 0.51717 0.24936 0.50869 0.20953 0.51014 0.23039 0.51229 0.25930 0.48223 0.15437 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.444336 -0.209258 -0.244108 -0.415586 -0.118864 -0.480007 -0.478525 -0.088870 -0.437488 -0.413927 0.121412 -0.248881 -0.249374 0.087217 0.314500 -0.308823 -0.325919 -0.367661 -0.389823 0.292750 0.222551 0.215804 0.226724 0.235304 0.215204 0.225731 0.193977 0.230015 0.231715 0.192983 0.329516 0.268434 0.251076 0.233474 0.281780 0.259473 0.228410 0.363400 0.00000 1.57535834e+00 6.78988828e-01 -2.15402059e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0042 1.7258 -0.5475 4.3945 -100.2260 -123.6730 -121.5693 -2.8200 11.0080 -0.2033 14.9301 -8.5169 -6.4132 -2.8200 11.0080 -0.2033 475.4832 -15.1232 -3.7092 15.5748 141.5433 -47.0729 14.9015 1.4961 5.0440 1.9506 -12502.5494 -905.6794 -452.2927 280.0412 725.3251 -37.5145 -78.1833 38.1715 -62.4596 -2366.0057 -2468.1797 -225.9402 76.3479 -10.5126 -14.3373 0 -920.2015597 6.853E-9 1.351E-5 11.100198,-6.3321256,-4.7680724,-2.0966015,8.1841629,-0.151168 C01 [X(C16H18O4)] 1.5753583 0.6789888 -0.2154021 @ -0.000024575 -0.000015891 0.000006250 -0.000009112 0.000002383 0.000008997 -0.000000200 0.000000365 -0.000002619 -0.000009971 0.000010164 -0.000009145 0.000048499 0.000031692 0.000027375 -0.000041524 -0.000039330 0.000002556 -0.000018762 -0.000006791 -0.000018334 0.000009811 0.000006586 0.000004220 0.000013531 -0.000002154 -0.000004045 0.000003666 0.000002598 -0.000008097 -0.000018395 -0.000011303 -0.000023427 0.000022230 0.000015302 0.000013143 -0.000021085 -0.000000671 -0.000012580 0.000001093 -0.000005781 -0.000001374 0.000022663 0.000022207 0.000006881 0.000012417 -0.000016734 -0.000021379 -0.000036558 -0.000004421 -0.000003400 -0.000025350 -0.000010240 -0.000007929 0.000000483 -0.000013438 -0.000008993 0.000033931 0.000010740 0.000003240 -0.000006470 -0.000013013 0.000010910 0.000003623 0.000024007 -0.000004094 0.000002029 0.000001387 -0.000000350 0.000006245 0.000006355 0.000003155 0.000006110 0.000001083 0.000005307 0.000011785 -0.000004676 0.000014834 -0.000004242 -0.000004448 -0.000000329 -0.000004480 -0.000002348 -0.000001002 0.000001946 0.000010044 0.000009861 0.000004041 0.000000683 0.000011706 0.000010529 0.000009039 0.000009025 -0.000002559 0.000002219 -0.000009124 0.000007623 -0.000001457 0.000010727 -0.000005149 0.000000315 0.000003322 0.000005648 0.000001089 -0.000003914 0.000002327 -0.000001192 0.000000013 0.000001764 0.000002865 -0.000006129 -0.000003561 -0.000007234 -0.000005256 256.16879999999986 AuxInfo=1/0/N:16,17,6,7,18,19,9,10,13,12,15,5,20,8,14,11,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,13.3,15.3,16.3,19.1,20.1/rA:38OO1O1OCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1;s6s8;s7s8;s2s5;s11;s12;s3s13;s14;s15;s15;s16;s17;s4s18s19;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s1;s12;s13;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000237137 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:16,17,6,7,18,19,9,10,13,12,15,5,20,8,14,11,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,13.3,15.3,16.3,19.1,20.1/rA:38OO1O1OCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1;s6s8;s7s8;s2s5;s11;s12;s3s13;s14;s15;s15;s16;s17;s4s18s19;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s1;s12;s13;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12327.inp" -scrdir="/scratch/" chk=000237137-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000237137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000299 0.000064 0.109681 0.028046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.697075e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.1589685614 236 552 236 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:16,17,6,7,18,19,9,10,13,12,15,5,20,8,14,11,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,13.3,15.3,16.3,19.1,20.1/rA:38OO1O1OCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1;s6s8;s7s8;s2s5;s11;s12;s3s13;s14;s15;s15;s16;s17;s4s18s19;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s1;s12;s13;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.158513 0.000000 8.576612 5.117345 0.000000 13.574525 8.896018 6.444571 0.000000 3.750983 2.452449 5.200265 10.454903 0.000000 3.143740 2.855638 6.640957 11.537530 1.544040 0.000000 3.134576 3.391119 5.471755 10.869045 1.565683 2.557063 0.000000 1.480871 4.986097 7.855320 13.297936 3.006770 2.571318 2.568969 0.000000 2.502319 4.377587 7.664424 12.945905 2.554382 1.548002 2.987329 1.546356 0.000000 2.498424 4.743235 6.673268 12.351840 2.564677 2.987268 1.546956 1.546849 2.553435 0.000000 4.893587 1.268515 4.338200 9.024461 1.529856 2.561628 2.519140 4.424556 3.928782 3.899022 0.000000 6.060640 2.415867 2.842093 7.964462 2.569774 3.907328 3.190415 5.459962 5.111129 4.583391 1.496244 0.000000 7.213152 2.892548 2.403426 6.621009 3.846929 5.051694 4.418841 6.742250 6.368529 5.876596 2.507253 1.363930 0.000000 8.444825 4.388345 1.277149 5.725243 5.058006 6.382697 5.466492 7.882093 7.594849 6.839898 3.889104 2.494188 1.496802 0.000000 9.700934 5.314850 2.410115 4.233023 6.394888 7.628850 6.812802 9.244750 8.929129 8.240206 5.087835 3.835754 2.581227 1.492988 0.000000 9.952885 5.232137 3.722530 3.686011 6.804911 7.855705 7.304413 9.662346 9.273816 8.809710 5.348652 4.390117 3.026500 2.577024 1.426100 0.000000 10.877942 6.687761 2.812143 3.734938 7.554466 8.864403 7.885755 10.349295 10.089838 9.238955 6.350197 4.989655 3.863603 2.496591 1.424002 2.447521 0.000000 11.279475 6.518898 4.874063 2.394423 8.196881 9.208833 8.678619 11.040189 10.648196 10.191295 6.725415 5.794710 4.431125 3.855844 2.464017 1.404694 2.826598 0.000000 12.107081 7.741865 4.214490 2.473737 8.831284 10.086657 9.174889 11.648211 11.368569 10.565309 7.549869 6.262657 5.042664 3.801440 2.462996 2.829304 1.402379 2.462653 0.000000 12.287124 7.664847 5.067072 1.397094 9.110909 10.237013 9.524169 11.959547 11.618415 10.993304 7.707226 6.597262 5.266629 4.328749 2.837219 2.436538 2.436717 1.415463 1.420798 0.000000 4.426196 3.240215 4.943270 10.596763 1.112200 2.182427 2.167412 3.363895 2.808782 2.791466 2.150409 2.687283 4.020500 5.022497 6.440139 7.028215 7.478780 8.428697 8.808512 9.225889 0.000000 2.910614 2.632371 7.058504 11.505078 2.173046 1.108458 2.843123 2.895514 2.205327 3.423909 2.763611 4.233889 5.219587 6.641244 7.773419 7.829947 9.080179 9.134831 10.231749 10.252569 3.091808 0.000000 4.130296 2.926531 6.791537 11.457606 2.185396 1.105690 3.520038 3.523652 2.188125 3.991098 2.815396 4.110141 5.136857 6.470243 7.650288 7.814398 8.896345 9.134960 10.079993 10.183147 2.522287 1.758847 0.000000 4.118110 3.779288 4.684380 10.280744 2.213294 3.521378 1.106184 3.521287 3.993502 2.185477 2.750318 2.865123 4.019455 4.829844 6.196964 6.840496 7.152022 8.200586 8.462492 8.924019 2.502526 3.847947 4.369189 0.000000 2.871059 3.242122 5.939435 10.828502 2.190709 2.830885 1.109312 2.867794 3.400732 2.192328 2.736867 3.570319 4.602847 5.746832 6.960389 7.275073 8.106248 8.599717 9.316483 9.532562 3.082992 2.666856 3.838640 1.773520 0.000000 2.033744 6.066015 8.687142 14.311453 3.990892 3.522018 3.517388 1.103928 2.186548 2.182350 5.461509 6.424213 7.737810 8.814268 10.211925 10.692263 11.266395 12.078153 12.590672 12.960305 4.155148 3.907299 4.351956 4.346138 3.877687 0.000000 3.434262 4.897341 7.575477 13.128656 2.842023 2.183219 3.416400 2.171512 1.109185 2.847888 4.262478 5.241122 6.542095 7.646942 9.034328 9.502984 10.111202 10.890870 11.426840 11.778240 2.643135 3.110150 2.496864 4.247835 4.095455 2.466480 0.000000 2.675495 4.964464 8.666597 13.727488 3.512784 2.191523 3.980449 2.173059 1.105618 3.501342 4.743023 6.033447 7.228540 8.520057 9.803484 10.045664 11.010748 11.393659 12.256449 12.427902 3.828213 2.518768 2.538108 5.031110 4.209910 2.527165 1.782159 0.000000 2.666906 5.501750 7.145201 12.766170 3.524402 3.980060 2.186747 2.172727 3.500582 1.105498 4.699828 5.266214 6.483921 7.357680 8.721884 9.310444 9.663685 10.661555 10.971877 11.423739 3.806684 4.235241 5.028850 2.529302 2.503747 2.521196 3.850261 4.321425 0.000000 3.433553 5.240576 6.505119 12.504450 2.848128 3.412606 2.182571 2.174763 2.849270 1.109212 4.229147 4.692570 6.031334 6.848198 8.309187 9.019501 9.207313 10.413878 10.576314 11.121374 2.619649 4.111287 4.240169 2.496060 3.102253 2.467389 2.696014 3.852185 1.785091 0.000000 0.991068 4.371011 8.130615 12.816426 3.365683 2.762548 2.869631 2.031786 2.643891 2.762549 4.274135 5.517595 6.573537 7.870478 9.051880 9.200388 10.281681 10.498942 11.462723 11.557912 4.231825 2.241608 3.748684 3.883236 2.350752 2.868525 3.691448 2.860264 3.041215 3.782897 0.000000 6.180933 3.377606 2.506431 8.399954 2.733115 4.217516 3.128839 5.387533 5.163517 4.316280 2.242284 1.098255 2.123603 2.688978 4.170870 5.008217 5.093246 6.389379 6.455231 7.006431 2.485270 4.737965 4.496769 2.562951 3.770934 6.239739 5.117036 6.180906 4.960478 4.202501 5.793730 0.000000 7.361686 2.562324 3.384376 6.386316 4.201440 5.164834 4.862204 7.062530 6.606820 6.371136 2.695008 2.111937 1.095671 2.262792 2.813645 2.701579 4.225693 4.047584 5.196015 5.118635 4.574119 5.138624 5.170186 4.642438 4.842347 8.112540 6.906887 7.351923 6.989422 6.664048 6.614445 3.084802 0.000000 9.237910 4.386086 4.102754 4.542058 6.215939 7.129083 6.785408 9.038174 8.599421 8.315129 4.704933 4.007402 2.702546 2.837255 2.198012 1.093706 3.449592 2.148607 3.922774 3.416914 6.566060 7.005990 7.068478 6.465109 6.663191 10.098582 8.912960 9.301601 8.851650 8.618373 8.436435 4.818295 2.016945 0.000000 10.886521 7.034627 2.431844 4.644333 7.548536 8.939606 7.804899 10.249292 10.049661 9.051813 6.506047 5.051795 4.142712 2.651147 2.162830 3.429690 1.094783 3.921071 2.178761 3.439117 7.343266 9.262991 9.013134 6.985037 8.144127 11.099816 9.978937 11.024177 9.448046 8.908568 10.374690 4.915985 4.741368 4.345055 0.000000 11.644043 6.804577 5.857953 2.588165 8.708389 9.592835 9.226978 11.510497 11.079108 10.762441 7.196546 6.443453 5.095863 4.758163 3.463247 2.185707 3.919741 1.093436 3.444089 2.166741 9.033815 9.415432 9.482616 8.840781 9.049249 12.575759 11.393968 11.750476 11.239632 11.063720 10.809897 7.152541 4.508809 2.492592 5.014345 0.000000 13.014572 8.769277 4.859416 2.741265 9.727972 11.028125 10.024555 12.508584 12.262956 11.366061 8.506153 7.162274 6.005802 4.670121 3.456906 3.926924 2.173684 3.457343 1.097625 2.190877 9.637523 11.218877 11.030900 9.251934 10.212110 13.418131 12.270238 13.179865 11.739847 11.316528 12.404996 7.242281 6.242130 5.020355 2.520223 4.347914 0.000000 14.238808 9.648447 6.735689 0.989946 11.068517 12.215392 11.443336 13.906006 13.585225 12.893203 9.682752 8.533686 7.222421 6.178192 4.715408 4.417178 3.932477 3.242713 2.542790 1.985742 11.142792 12.237962 12.149762 10.789776 11.456726 14.893790 13.717293 14.405407 13.284313 12.987656 13.514572 8.866397 7.104277 5.358698 4.676414 3.563163 2.386943 0.000000 C16H18O4 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 0 256.16879999999986 AuxInfo=1/0/N:16,17,6,7,18,19,9,10,13,12,15,5,20,8,14,11,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,13.3,15.3,16.3,19.1,20.1/rA:38OO1O1OCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1;s6s8;s7s8;s2s5;s11;s12;s3s13;s14;s15;s15;s16;s17;s4s18s19;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s1;s12;s13;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1851137 0.0946009 0.0910375 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= 12246 NPrTT= 62602 LenC2= 9680 LenP2D= 30825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.56D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 220 220 220 220 220 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -919.808770957936 -919.933659503509 -0.124888545573 -920.032636365316 -0.098976861807 -917.834790702550 2.197845662766 -918.293538873248 -0.458748170698 -920.016812012051 -1.723273138803 -920.194227299930 -0.177415287879 -920.200752713649 -0.006525413719 -920.201380635729 -0.000627922079 -920.201604870410 -0.000224234681 -920.201626683593 -0.000021813184 -920.201465800821 0.000160882772 -920.201464364427 0.000001436394 -920.201466152208 -0.000001787781 -920.201466138742 0.000000013466 -920.201466182014 -0.000000043273 -920.201466186288 -0.000000004274 -920.201466186505 -0.000000000217 -920.201466186570 -0.000000000065 -920.201466186583 -0.000000000013 -920.201466187 20 9.157018012988e+02 -4.943797166679e+03 1.709734930632e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729791. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 9.12D+02 2.05D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 2.19D+02 3.35D+00. 114 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 6.90D-01 8.46D-02. 114 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.79D-04 1.97D-03. 78 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 8.50D-08 2.44D-05. 8 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 5.93D-12 2.15D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.46D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 544 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.267 -9.254 173.907 13.302 -7.383 107.476 566.302 -41.836 395.777 33.842 -37.636 176.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2621.900S 2018-01-10T10:50:56.000+01:00 -18.81947 -18.76349 -18.75596 -18.75148 -9.99693 -9.99646 -9.99530 -9.94744 -9.93447 -9.93304 -9.93256 -9.93108 -9.93000 -9.92880 -9.92602 -9.91985 -9.91177 -9.90012 -9.89936 -9.89718 -0.99852 -0.95593 -0.94871 -0.91903 -0.79985 -0.76334 -0.73831 -0.70709 -0.70358 -0.68578 -0.68049 -0.62775 -0.59838 -0.58093 -0.56214 -0.55277 -0.51820 -0.51635 -0.50002 -0.48167 -0.47035 -0.45178 -0.44065 -0.42355 -0.41544 -0.40636 -0.40371 -0.39894 -0.39343 -0.38730 -0.38444 -0.38252 -0.36596 -0.36402 -0.35738 -0.34959 -0.34446 -0.34337 -0.33423 -0.33167 -0.31455 -0.31294 -0.30567 -0.29636 -0.29244 -0.27866 -0.26383 -0.25709 -0.25131 -0.22211 -0.21322 -0.21268 -0.20971 -0.13751 -0.07777 -0.05992 -0.01762 0.01238 0.02834 0.03573 0.06877 0.08466 0.08996 0.09701 0.09968 0.10084 0.10700 0.11873 0.12218 0.12914 0.13773 0.14209 0.14287 0.15359 0.15989 0.16579 0.16978 0.17299 0.17402 0.17927 0.18870 0.19698 0.20284 0.20512 0.20917 0.21336 0.22144 0.22570 0.23258 0.23733 0.24558 0.25669 0.26235 0.27038 0.27749 0.28605 0.29302 0.29724 0.30019 0.30274 0.30439 0.32243 0.32585 0.32810 0.33402 0.33834 0.34550 0.34700 0.35366 0.35787 0.36634 0.37396 0.37565 0.37916 0.38649 0.39297 0.39825 0.40205 0.41064 0.41318 0.42453 0.42862 0.44077 0.44865 0.45342 0.45877 0.47177 0.47825 0.48707 0.49458 0.50625 0.51240 0.51955 0.53132 0.53994 0.55525 0.57952 0.58777 0.61189 0.62969 0.64598 0.65083 0.66277 0.67213 0.68280 0.69206 0.70209 0.72249 0.74262 0.76342 0.77242 0.77519 0.80899 0.82069 0.82339 0.83242 0.85001 0.85887 0.89032 0.90654 0.92690 0.92792 0.94241 0.95221 0.95355 0.96975 0.99128 0.99982 1.00447 1.01969 1.02372 1.03300 1.05102 1.06039 1.08085 1.10915 1.12216 1.14266 1.16016 1.17542 1.18107 1.19488 1.19931 1.20921 1.23541 1.30407 1.36421 1.38228 1.38863 1.42457 1.45645 1.48416 1.66037 1.66662 1.69574 1.73214 22.27330 22.42252 22.47021 22.49345 22.53816 22.55008 22.57360 22.59415 22.61967 22.65911 22.66576 22.67531 22.69014 22.69124 22.74434 22.76090 41.49136 41.51388 41.53840 41.54404 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.444379 -0.209274 -0.244098 -0.415566 -0.118717 -0.479968 -0.478555 -0.088708 -0.437527 -0.413843 0.121473 -0.248913 -0.249419 0.087302 0.314417 -0.308701 -0.325913 -0.367681 -0.389722 0.292672 0.222469 0.215753 0.226712 0.235290 0.215172 0.225704 0.193945 0.230014 0.231665 0.192933 0.329496 0.268446 0.251083 0.233449 0.281752 0.259472 0.228365 0.363399 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 O O O O C C C C C C C C C C C C C C C C -0.114883 -0.209274 -0.244098 -0.052166 0.103753 -0.037503 -0.028093 0.136996 -0.013568 0.010756 0.121473 0.019533 0.001664 0.087302 0.314417 -0.075252 -0.044161 -0.108210 -0.161357 0.292672 0.00000 1.57955322e+00 6.00912860e-01 -3.64885155e-01 3.44267072e+02 -9.25436616e+00 1.73907383e+02 1.33022558e+01 -7.38345209e+00 1.07475808e+02 -12.8604 -7.0665 -4.8590 -0.0003 0.0008 0.0010 9.2420 20.8312 32.2540 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0655 20.4109 32.0873 39.6025 70.6035 93.8587 108.1011 129.0756 149.3895 180.7624 202.6123 212.6626 221.5684 228.7889 291.0396 295.1942 308.4314 360.6885 377.1388 380.7424 392.2377 403.6698 416.1665 445.7265 469.1683 499.4334 511.0233 587.6639 615.0672 630.6369 633.3682 681.5332 705.6469 751.5085 768.6357 774.7718 798.8778 812.1499 819.6356 842.7988 843.5880 894.8410 917.2432 922.2184 924.5010 927.5779 961.7197 984.7734 986.0043 997.0690 1006.0731 1016.8128 1042.0005 1063.7071 1074.1451 1079.0519 1104.6364 1110.9264 1146.6011 1147.1625 1175.4555 1178.9017 1192.6193 1220.7395 1239.3641 1255.7929 1257.9899 1270.6215 1288.1718 1289.5442 1303.7617 1318.3048 1325.7080 1338.6764 1339.8960 1350.3801 1361.1432 1371.3259 1392.7180 1433.5613 1444.9534 1455.3091 1465.8301 1477.9319 1500.6223 1519.7431 1565.0357 1585.2587 1622.2123 1647.9381 2949.2808 2972.5480 2975.7809 2980.3095 2983.2383 3036.8361 3043.4584 3049.9494 3050.9276 3054.4290 3120.0867 3123.4368 3144.0518 3160.1246 3162.4457 3180.2810 3555.7782 3575.1830 6.0704 4.3218 5.4236 5.2672 5.1453 4.8382 7.0634 4.6127 4.1351 2.7176 4.4709 3.0782 1.5630 1.9539 4.2833 5.3069 7.6098 4.1507 2.5251 2.6595 2.7932 1.6673 1.5698 2.9674 3.5132 2.7956 4.0442 7.3508 3.4373 6.4472 3.0317 3.8632 5.3680 3.8036 1.5475 4.0720 3.1884 3.7887 1.2615 1.7534 4.0478 2.4407 2.5614 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