Gaussian 09 GINC-KIMIK2075 CBGUSER 000288850 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.2023999999997 0 1 AuxInfo=1/0/N:19,20,21,22,13,14,17,18,15,16,23,24,9,10,11,12,25,26,7,8,1,2,3,5,4,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:38O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;;s7s9;s8s10;s9;s10;s9;s10;s11;s12;s13;s14;s17s19;s18s20;s15;s16;s1s23;s2s24s25;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11155.inp" -scrdir="/scratch/" chk=000288850.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 000288850 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 16 16 14 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 0 0 2 2 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 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 2 3 4 5 6 7 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 7 8 7 8 11 12 11 13 15 12 14 16 17 18 19 27 20 28 23 29 24 30 21 31 22 32 21 33 22 34 35 36 25 37 26 38 26 1.2065 1.2065 1.2197 1.2197 1.2214 1.2214 1.4797 1.4797 1.41 1.404 1.4758 1.41 1.404 1.4758 1.4062 1.4062 1.3965 1.0923 1.3965 1.0923 1.3384 1.1023 1.3384 1.1023 1.3933 1.0972 1.3933 1.0972 1.4007 1.0924 1.4006 1.0924 1.0909 1.0909 1.4795 1.0934 1.4795 1.0934 1.5517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 11 11 13 12 12 14 7 7 9 8 8 10 9 9 19 10 10 20 9 9 23 10 10 24 11 11 21 12 12 22 13 13 21 14 14 22 17 17 19 18 18 20 15 15 25 16 16 26 1 1 23 2 2 24 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 5 11 11 6 12 12 13 15 15 14 16 16 9 17 17 10 18 18 19 27 27 20 28 28 23 29 29 24 30 30 21 31 31 22 32 32 21 33 33 22 34 34 19 35 35 20 36 36 25 37 37 26 38 38 23 26 26 24 25 25 124.5399 117.4648 117.9946 124.5399 117.4648 117.9946 118.6124 121.7342 119.6473 118.6124 121.7342 119.6473 121.3201 117.8865 120.7924 121.32 117.8865 120.7924 120.5447 119.4128 120.0424 120.5446 119.4128 120.0425 122.8666 115.4277 121.7008 122.8666 115.4276 121.7009 119.7265 119.4147 120.8588 119.7265 119.4146 120.8589 120.4013 119.757 119.8415 120.4013 119.7569 119.8416 119.9217 119.9545 120.1236 119.9218 119.9545 120.1236 121.1628 122.9339 115.8954 121.1628 122.9338 115.8954 125.7102 120.6679 113.621 125.7102 120.6679 113.621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 4 4 6 6 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 7 7 9 9 8 8 10 10 9 9 27 27 10 10 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 37 37 16 16 38 38 1 1 23 23 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 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 23 23 23 23 24 24 24 24 25 25 25 25 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 26 9 17 9 17 10 18 10 18 7 17 7 17 19 27 19 27 23 29 23 29 8 18 8 18 20 28 20 28 24 30 24 30 21 31 21 31 22 32 22 32 21 33 21 33 22 34 22 34 25 37 25 37 26 38 26 38 19 35 19 35 20 36 20 36 17 35 17 35 18 36 18 36 1 26 1 26 2 25 2 25 2 24 2 24 179.7269 -0.6363 0.0158 179.6526 179.7306 -0.6325 0.0188 179.6557 179.8546 0.2283 -1.0473 179.3264 0.046 179.9303 -179.0714 0.813 120.8389 -58.3647 -60.0722 120.7243 179.8547 0.2283 -1.0472 179.3264 0.046 179.9305 -179.0713 0.8131 120.8358 -58.3678 -60.0752 120.7212 -179.9985 -0.0346 -0.3596 179.6042 -179.9986 -0.0349 -0.3597 179.6041 -0.1896 179.9702 179.9267 0.0865 -0.1897 179.9701 179.9266 0.0864 -179.3384 -0.4081 -0.1838 178.7465 -179.3384 -0.408 -0.1838 178.7466 0.2137 -179.9144 -179.7496 0.1223 0.2137 -179.9143 -179.7494 0.1225 0.0582 -179.8135 179.8983 0.0266 0.0582 -179.8135 179.8983 0.0266 -25.1999 154.4418 155.7981 -24.5601 -25.1988 154.442 155.7991 -24.5601 -106.2633 74.0758 74.0749 -105.586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 228 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= 16290 NPrTT= 85660 LenC2= 12843 LenP2D= 39758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.42D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00315 0.00638 0.00744 0.00939 0.01037 0.01086 0.01596 0.01614 0.01712 0.01720 0.01979 0.01987 0.02014 0.02043 0.02051 0.02064 0.02069 0.02081 0.02092 0.02093 0.02106 0.02109 0.02114 0.02119 0.02128 0.02139 0.02162 0.02402 0.02770 0.02866 0.03259 0.04102 0.09152 0.09347 0.15276 0.15850 0.15951 0.15976 0.15990 0.15993 0.15998 0.15999 0.16000 0.16001 0.16006 0.16016 0.19077 0.21576 0.21999 0.22003 0.22005 0.22014 0.22195 0.22465 0.22528 0.22916 0.24456 0.24588 0.24957 0.24995 0.24998 0.25000 0.25019 0.25045 0.25882 0.26704 0.27310 0.28096 0.32712 0.33429 0.33477 0.33997 0.34174 0.34428 0.34445 0.34534 0.34534 0.34548 0.34568 0.34606 0.34628 0.34715 0.34718 0.34785 0.35061 0.35584 0.38893 0.41139 0.41279 0.41616 0.44155 0.44497 0.45118 0.45395 0.45707 0.45715 0.46377 0.46825 0.56976 0.57559 0.60144 0.69575 0.90322 0.94750 0.95365 0.95513 1.01613 RFO step: Lambda=-3.90828402D-07. 1 2 3 0.00181136 0.00000231 0.00000000 0.00000216 0.00000091 0.00000091 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 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 2.40120 2.40120 2.44081 2.44081 2.44306 2.44307 2.81134 2.81135 2.70291 2.69633 2.78334 2.70292 2.69633 2.78335 2.66793 2.66793 2.65948 2.06757 2.65948 2.06757 2.59124 2.07157 2.59123 2.07156 2.65986 2.06528 2.65986 2.06528 2.67566 2.06885 2.67566 2.06885 2.06784 2.06784 2.78729 2.06966 2.78728 2.06967 2.93046 2.15788 2.05388 2.07117 2.15787 2.05388 2.07118 2.02557 2.16391 2.09176 2.02557 2.16393 2.09174 2.12162 2.02222 2.13875 2.12163 2.02221 2.13875 2.12968 2.06869 2.08424 2.12968 2.06868 2.08424 2.17201 2.06893 2.04222 2.17200 2.06894 2.04223 2.08768 2.07196 2.12348 2.08768 2.07195 2.12348 2.09844 2.08848 2.09617 2.09844 2.08847 2.09618 2.08599 2.09352 2.10367 2.08599 2.09352 2.10367 2.11094 2.15141 2.02013 2.11093 2.15140 2.02015 2.17493 2.08889 2.01926 2.17491 2.08888 2.01928 2.79446 -0.38335 -0.37091 2.73446 2.79434 -0.38344 -0.37072 2.73468 3.09149 -0.01144 -0.11731 3.06294 -0.00888 3.09608 -3.08622 0.01874 2.74913 -0.39894 -0.46208 2.67304 3.09148 -0.01148 -0.11734 3.06288 -0.00886 3.09608 -3.08618 0.01876 2.74879 -0.39930 -0.46244 2.67266 -3.08351 0.04525 0.02148 -3.13295 -3.08350 0.04523 0.02151 -3.13295 0.01905 -3.13783 -3.08560 0.04071 0.01905 -3.13784 -3.08558 0.04072 3.10015 -0.08362 -0.03506 3.06436 3.10017 -0.08363 -0.03502 3.06437 -0.01092 3.12910 -3.13929 0.00074 -0.01093 3.12909 -3.13926 0.00076 -0.00876 3.13441 -3.13501 0.00817 -0.00877 3.13440 -3.13500 0.00818 -0.03802 3.11913 -3.14046 0.01669 -0.03845 3.11951 -3.14086 0.01709 -3.00329 0.12280 0.12357 -3.03353 0.00007 0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00011 -0.00012 -0.00006 -0.00006 -0.00001 -0.00007 -0.00006 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00004 -0.00002 0.00003 -0.00002 0.00003 0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00003 0.00016 -0.00007 -0.00008 0.00016 -0.00007 -0.00009 0.00004 -0.00011 0.00007 0.00004 -0.00012 0.00008 -0.00005 0.00005 0.00001 -0.00007 0.00006 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00005 0.00006 0.00000 0.00000 0.00004 0.00005 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00016 -0.00016 -0.00004 -0.00004 -0.00001 -0.00001 0.00010 0.00009 -0.00009 -0.00001 -0.00003 -0.00010 -0.00001 -0.00003 -0.00009 -0.00009 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00004 0.00003 0.00002 0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00004 -0.00001 0.00029 0.00021 -0.00013 -0.00008 0.00021 -0.00013 -0.00008 -0.00002 -0.00003 0.00006 -0.00002 -0.00004 0.00007 -0.00011 -0.00002 0.00014 -0.00012 -0.00001 0.00014 -0.00005 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00002 -0.00004 0.00005 -0.00002 -0.00003 0.00006 -0.00009 0.00007 0.00003 -0.00010 0.00007 0.00003 0.00003 -0.00004 0.00000 0.00003 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00004 -0.00002 0.00009 0.00040 0.00026 0.00058 0.00010 0.00040 0.00038 0.00068 0.00040 0.00007 0.00054 0.00021 -0.00011 0.00002 -0.00024 -0.00011 -0.00021 -0.00032 -0.00007 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0.00297 -0.00010 -0.00006 0.00028 0.00032 0.00015 0.00039 -0.00021 0.00003 -0.00054 -0.00107 -0.00014 -0.00068 -0.00006 -0.00002 0.00034 0.00038 0.00013 0.00039 -0.00025 0.00001 -0.00046 -0.00099 -0.00004 -0.00057 -0.00007 -0.00006 -0.00011 -0.00010 -0.00010 -0.00007 -0.00015 -0.00011 -0.00006 0.00004 -0.00030 -0.00020 -0.00007 0.00005 -0.00033 -0.00021 -0.00018 -0.00020 0.00035 0.00033 -0.00020 -0.00020 0.00033 0.00032 0.00019 0.00013 0.00018 0.00012 0.00020 0.00015 0.00016 0.00011 -0.00012 -0.00006 -0.00022 -0.00016 -0.00010 -0.00005 -0.00022 -0.00017 -0.00079 0.00028 -0.00078 0.00029 -0.00011 -0.00043 -0.00011 -0.00042 0.00223 0.00253 0.00122 0.00152 2.40128 2.40128 2.44069 2.44069 2.44293 2.44293 2.81109 2.81108 2.70293 2.69621 2.78340 2.70291 2.69621 2.78340 2.66796 2.66796 2.65951 2.06758 2.65952 2.06758 2.59120 2.07160 2.59120 2.07161 2.65980 2.06534 2.65980 2.06534 2.67571 2.06884 2.67571 2.06884 2.06784 2.06783 2.78736 2.06970 2.78735 2.06970 2.93030 2.15818 2.05367 2.07108 2.15819 2.05368 2.07107 2.02571 2.16379 2.09177 2.02572 2.16378 2.09177 2.12174 2.02223 2.13861 2.12171 2.02226 2.13862 2.12964 2.06869 2.08429 2.12963 2.06868 2.08430 2.17198 2.06878 2.04241 2.17197 2.06878 2.04242 2.08774 2.07191 2.12347 2.08774 2.07191 2.12347 2.09841 2.08851 2.09617 2.09841 2.08851 2.09617 2.08600 2.09351 2.10367 2.08600 2.09351 2.10368 2.11101 2.15139 2.02008 2.11099 2.15138 2.02011 2.17487 2.08896 2.01924 2.17486 2.08896 2.01926 2.79702 -0.38083 -0.36790 2.73744 2.79718 -0.38065 -0.36770 2.73765 3.09139 -0.01150 -0.11703 3.06326 -0.00874 3.09647 -3.08644 0.01877 2.74859 -0.40001 -0.46222 2.67236 3.09141 -0.01150 -0.11701 3.06327 -0.00873 3.09647 -3.08643 0.01877 2.74833 -0.40028 -0.46248 2.67209 -3.08358 0.04519 0.02137 -3.13305 -3.08360 0.04516 0.02136 -3.13306 0.01899 -3.13779 -3.08590 0.04051 0.01898 -3.13779 -3.08590 0.04051 3.09997 -0.08382 -0.03471 3.06469 3.09998 -0.08383 -0.03469 3.06469 -0.01073 3.12923 -3.13910 0.00086 -0.01072 3.12924 -3.13910 0.00087 -0.00888 3.13435 -3.13522 0.00801 -0.00887 3.13435 -3.13522 0.00801 -0.03881 3.11941 -3.14124 0.01698 -0.03856 3.11908 -3.14097 0.01667 -3.00105 0.12533 0.12479 -3.03201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000036 0.007584 0.001811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.091477e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 7 8 7 8 11 12 11 13 15 12 14 16 17 18 19 27 20 28 23 29 24 30 21 31 22 32 21 33 22 34 35 36 25 37 26 38 26 1.2707 1.2707 1.2916 1.2916 1.2928 1.2928 1.4877 1.4877 1.4303 1.4268 1.4729 1.4303 1.4268 1.4729 1.4118 1.4118 1.4073 1.0941 1.4073 1.0941 1.3712 1.0962 1.3712 1.0962 1.4075 1.0929 1.4075 1.0929 1.4159 1.0948 1.4159 1.0948 1.0943 1.0943 1.475 1.0952 1.475 1.0952 1.5507 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 4 4 6 11 11 13 12 12 14 7 7 9 8 8 10 9 9 19 10 10 20 9 9 23 10 10 24 11 11 21 12 12 22 13 13 21 14 14 22 17 17 19 18 18 20 15 15 25 16 16 26 1 1 23 2 2 24 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 5 11 11 6 12 12 13 15 15 14 16 16 9 17 17 10 18 18 19 27 27 20 28 28 23 29 29 24 30 30 21 31 31 22 32 32 21 33 33 22 34 34 19 35 35 20 36 36 25 37 37 26 38 38 23 26 26 24 25 25 123.6372 117.6787 118.6691 123.6366 117.6787 118.6699 116.0566 123.983 119.8493 116.0567 123.9842 119.8479 121.5596 115.8646 122.5416 121.5604 115.8642 122.5413 122.0218 118.5274 119.418 122.0219 118.5269 119.4183 124.4471 118.5412 117.0107 124.4463 118.5414 117.0114 119.615 118.7145 121.6663 119.6153 118.7141 121.6663 120.2315 119.6608 120.1019 120.2315 119.6606 120.1021 119.5187 119.95 120.5313 119.5185 119.95 120.5314 120.948 123.2665 115.7449 120.9472 123.2662 115.746 124.6144 119.6843 115.6953 124.6133 119.6839 115.6963 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 5 4 4 6 6 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 7 7 9 9 8 8 10 10 9 9 27 27 10 10 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 37 37 16 16 38 38 1 1 23 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 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 23 23 23 23 24 24 24 24 25 25 25 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 9 17 9 17 10 18 10 18 7 17 7 17 19 27 19 27 23 29 23 29 8 18 8 18 20 28 20 28 24 30 24 30 21 31 21 31 22 32 22 32 21 33 21 33 22 34 22 34 25 37 25 37 26 38 26 38 19 35 19 35 20 36 20 36 17 35 17 35 18 36 18 36 1 26 1 26 2 25 2 25 2 24 2 160.1108 -21.9642 -21.2518 156.6733 160.1039 -21.9698 -21.2407 156.6857 177.1295 -0.6556 -6.7212 175.4937 -0.5088 177.3924 -176.8277 1.0736 157.5136 -22.8575 -26.4751 153.1539 177.1286 -0.6578 -6.7234 175.4902 -0.5074 177.3925 -176.8252 1.0748 157.4943 -22.8779 -26.4956 153.1322 -176.6719 2.5925 1.2307 -179.5049 -176.6715 2.5913 1.2325 -179.5048 1.0913 -179.7842 -176.7918 2.3327 1.0913 -179.7851 -176.7904 2.3332 177.6256 -4.791 -2.0086 175.5748 177.6267 -4.7918 -2.0063 175.5753 -0.6259 179.2842 -179.8679 0.0421 -0.6262 179.2837 -179.8665 0.0433 -0.502 179.5885 -179.6226 0.4679 -0.5026 179.5882 -179.6223 0.4685 -2.1783 178.713 -179.9351 0.9562 -2.2032 178.7345 -179.9583 0.9794 -172.0758 7.036 7.0799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2023999999997 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0.09020 0.24579 1.15949 0.83051 0.90043 0.56452 0.99482 0.98168 1.00814 0.18517 0.09010 0.24587 1.17434 0.81382 0.75906 0.41625 0.87508 0.89559 0.84391 0.02414 -0.14923 0.05593 1.17434 0.81382 0.75906 0.41624 0.87508 0.89575 0.84375 0.02415 -0.14954 0.05624 1.17434 0.81380 0.76038 0.41522 0.85788 0.91608 0.81670 0.04496 -0.06951 0.11678 1.17434 0.81380 0.76038 0.41522 0.85787 0.91597 0.81682 0.04498 -0.06970 0.11695 1.17437 0.81398 0.75493 0.54769 0.86142 0.93668 0.82745 0.09018 0.20875 0.14130 1.17437 0.81398 0.75493 0.54769 0.86141 0.93686 0.82727 0.09017 0.20875 0.14131 1.17443 0.81386 0.76276 0.53189 0.84585 0.77915 0.96793 0.05059 0.14659 0.12705 1.17443 0.81386 0.76276 0.53189 0.84583 0.77912 0.96798 0.05060 0.14662 0.12701 1.17437 0.81399 0.75550 0.56243 0.84574 0.94291 0.83324 0.11938 0.16862 0.14810 1.17437 0.81399 0.75550 0.56243 0.84574 0.94318 0.83297 0.11938 0.16856 0.14816 1.17441 0.81408 0.76020 0.52488 0.86563 0.90590 0.83850 0.12957 0.01802 0.19492 1.17441 0.81408 0.76020 0.52488 0.86563 0.90614 0.83827 0.12959 0.01794 0.19498 1.17438 0.81411 0.75627 0.52995 0.87640 0.90931 0.83766 0.16142 0.01623 0.12721 1.17438 0.81411 0.75627 0.52995 0.87640 0.90945 0.83754 0.16141 0.01579 0.12766 1.17436 0.81398 0.75743 0.50261 0.86708 0.82849 0.94066 0.07069 0.18435 0.12743 1.17436 0.81398 0.75743 0.50261 0.86707 0.82842 0.94074 0.07070 0.18430 0.12746 1.17455 0.81371 0.79419 0.37155 0.92233 0.76041 0.82219 0.13416 0.12506 0.05760 1.17455 0.81371 0.79419 0.37155 0.92232 0.76008 0.82254 0.13416 0.12529 0.05737 0.51344 0.21887 0.51344 0.21887 0.50457 0.20735 0.50457 0.20735 0.50525 0.20941 0.50525 0.20941 0.51534 0.23957 0.51534 0.23957 0.51536 0.23743 0.51536 0.23743 0.51143 0.21737 0.51143 0.21737 0.0001 0.6596 -0.0005 0.6596 -85.1510 -167.7693 -155.6167 -0.0224 -26.7928 0.0118 51.0280 -31.5903 -19.4377 -0.0224 -26.7928 0.0118 -0.1825 27.5792 -0.3528 -0.1508 29.3848 -0.1366 -0.1284 -14.6051 -0.2009 -15.2371 -10426.2954 -3036.0139 -1314.0831 -0.8325 -760.1776 -0.6006 0.6239 3.1674 1.0809 -2405.6845 -2141.0031 -807.3998 0.2593 -146.5317 0.2103 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 0 340.2023999999997 AuxInfo=1/0/N:19,20,21,22,13,14,17,18,15,16,23,24,9,10,11,12,25,26,7,8,1,2,3,5,4,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:38O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;;s7s9;s8s10;s9;s10;s9;s10;s11;s12;s13;s14;s17s19;s18s20;s15;s16;s1s23;s2s24s25;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.569738 0.000000 6.353228 8.406990 0.000000 8.406849 6.353334 14.189752 0.000000 4.380002 6.555992 2.278068 12.029808 0.000000 6.555754 4.380172 12.029798 2.278064 9.881158 0.000000 5.236364 7.128106 1.291622 12.930350 1.292814 10.763446 0.000000 7.127959 5.236523 12.930357 1.291622 10.763462 1.292816 11.677432 0.000000 4.376794 5.173569 3.668789 11.384906 2.890494 9.245413 2.546856 10.189454 0.000000 5.173528 4.376755 11.384943 3.668784 9.245500 2.890496 10.189470 2.546869 8.884652 0.000000 5.312867 6.529399 2.380483 12.633217 2.393750 10.459826 1.487699 11.419222 1.430320 10.071522 0.000000 6.529298 5.312901 12.633231 2.380484 10.459872 2.393763 11.419219 1.487700 10.071507 1.430324 11.272958 0.000000 5.229595 5.141080 4.792761 11.451839 4.289558 9.353813 3.812743 10.328811 1.426837 9.231106 2.423755 10.344737 0.000000 5.141112 5.229467 11.451890 4.792757 9.353936 4.289571 10.328833 3.812751 9.231120 1.426835 10.344760 2.423757 9.710513 0.000000 2.905164 4.203246 4.269852 10.254226 2.762388 8.157514 3.036084 9.021828 1.472880 7.547850 2.563250 8.783750 2.509425 7.817102 0.000000 4.203219 2.905127 10.254273 4.269865 8.157613 2.762394 9.021857 3.036135 7.547849 1.472883 8.783769 2.563270 7.817078 2.509408 6.272160 0.000000 6.684669 7.588841 2.745219 13.769170 3.600864 11.583452 2.457432 12.586354 2.492280 11.346771 1.411805 12.518752 2.818024 11.672577 3.858034 10.015640 0.000000 7.588749 6.684672 13.769185 2.745232 11.583505 3.600903 12.586350 2.457427 11.346758 2.492279 12.518751 1.411805 11.672556 2.818021 10.015624 3.858045 13.795658 0.000000 6.612616 6.414110 4.991667 12.674595 5.062205 10.574986 4.287539 11.587527 2.479102 10.594457 2.802868 11.674542 1.407336 11.104492 3.813833 9.164743 2.439221 13.018557 0.000000 6.414128 6.612496 12.674642 4.991669 10.575105 5.062237 11.587543 4.287542 10.594470 2.479102 11.674563 2.802872 11.104495 1.407337 9.164765 3.813823 13.018576 2.439218 12.500822 0.000000 7.245607 7.540295 4.147475 13.788617 4.791104 11.635818 3.762662 12.663813 2.876928 11.584896 2.436874 12.703311 2.447844 12.020012 4.347757 10.186934 1.407538 14.027290 1.415900 13.400387 0.000000 7.540255 7.245545 13.788650 4.147485 11.635906 4.791148 12.663819 3.762661 11.584898 2.876930 12.703322 2.436878 12.020005 2.447845 10.186939 4.347759 14.027300 1.407538 13.400380 1.415899 14.351031 0.000000 2.432977 2.832444 5.603704 8.944344 3.896053 6.861391 4.341472 7.731571 2.516831 6.377035 3.801819 7.562850 3.009759 6.792104 1.371223 5.031753 4.996360 8.840199 4.409375 8.177670 5.242390 9.112436 0.000000 2.832419 2.432961 8.944350 5.603644 6.861429 3.895924 7.731554 4.341420 6.377040 2.516822 7.562854 3.801781 6.792116 3.009789 5.031759 1.371221 8.840206 4.996330 8.177682 4.409396 9.112445 5.242385 3.879859 0.000000 1.270658 2.443554 6.488917 7.959017 4.545581 5.981250 5.263736 6.704572 3.863205 5.077232 5.024729 6.343799 4.458542 5.371484 2.477094 3.841663 6.315900 7.552527 5.864374 6.741504 6.671143 7.724962 1.474972 2.561998 0.000000 2.443557 1.270661 7.959024 6.488879 5.981284 4.545474 6.704561 5.263717 5.077235 3.863188 6.343805 5.024704 5.371492 4.458535 3.841662 2.477077 7.552537 6.315875 6.741514 5.864366 7.724972 6.671128 2.561990 1.474965 1.550735 0.000000 4.998190 4.336299 5.767213 10.642147 4.992267 8.610570 4.709196 9.557636 2.173487 8.536608 3.418648 9.611120 1.094108 9.082489 2.701095 7.100755 3.911294 10.951280 2.165704 10.482706 3.434523 11.348107 2.695118 6.179381 4.062586 4.728870 0.000000 4.336422 4.997988 10.642218 5.767203 8.610730 4.992268 9.557671 4.709204 8.536632 2.173482 9.611153 3.418649 9.082494 1.094111 7.100798 2.701059 10.951308 3.911293 10.482705 2.165711 11.348116 3.434528 6.179361 2.695185 4.728860 4.062586 8.506786 0.000000 2.552526 4.807402 3.926086 10.557363 2.277690 8.512952 2.788109 9.291392 2.216749 7.598740 2.836794 8.898471 3.451432 7.682354 1.096226 6.454000 4.222115 10.043812 4.654869 8.966512 4.968470 10.075183 2.108865 5.125230 2.643660 4.174116 3.731860 6.879361 0.000000 4.807385 2.552500 10.557451 3.926209 8.513108 2.277920 9.291471 2.788326 7.598741 2.216753 8.898515 2.836881 7.682305 3.451360 6.454002 1.096224 10.043847 4.222163 8.966467 4.654813 10.075176 4.968463 5.125229 2.108870 4.174121 2.643649 6.879264 3.731732 6.809669 0.000000 7.436702 8.586694 2.376232 14.699322 3.856161 12.496615 2.614184 13.501842 3.465233 12.223051 2.161073 13.406918 3.910459 12.498530 4.721975 10.926255 1.092899 14.661182 3.442680 13.820030 2.188770 14.853561 5.933349 9.718097 7.185225 8.482179 5.003687 11.754053 4.912661 11.002096 0.000000 8.586570 7.436741 14.699320 2.376253 12.496642 3.856200 13.501825 2.614170 12.223028 3.465231 13.406907 2.161070 12.498502 3.910456 10.926224 4.721990 14.661172 1.092899 13.820004 3.442678 14.853542 2.188771 9.718089 5.933305 8.482165 7.185194 11.754018 5.003686 11.002034 4.912739 15.536385 0.000000 7.345200 6.686702 6.060036 12.849316 6.135796 10.810595 5.382144 11.825941 3.462790 10.979399 3.897627 11.998304 2.168885 11.565113 4.677555 9.527381 3.432920 13.360747 1.094788 12.966361 2.181333 13.809891 5.058570 8.647722 6.491239 7.185570 2.486811 10.991724 5.586193 9.218507 4.354781 14.121386 0.000000 6.686761 7.345037 12.849372 6.060040 10.810736 6.135830 11.825961 5.382147 10.979418 3.462788 11.998328 3.897631 11.565120 2.168884 9.527415 4.677537 13.360768 3.432919 12.966364 1.094788 13.809900 2.181334 8.647704 5.058603 7.185554 6.491234 10.991732 2.486816 9.218581 5.586108 14.121413 4.354783 13.476483 0.000000 8.338341 8.523216 4.792471 14.747137 5.731354 12.598142 4.627957 13.646171 3.971179 12.632393 3.429741 13.730030 3.441418 13.090866 5.441831 11.221394 2.171733 15.065763 2.185481 14.475041 1.094252 15.413793 6.314402 10.173360 7.752471 8.770002 4.339772 12.425520 6.045878 11.067965 2.527641 15.876355 2.520884 14.891335 0.000000 8.523178 8.338275 14.747170 4.792482 12.598231 5.731404 13.646177 4.627952 12.632396 3.971180 13.730041 3.429743 13.090861 3.441419 11.221400 5.441832 15.065774 2.171733 14.475036 2.185482 15.413794 1.094252 10.173351 6.314398 8.769991 7.752456 12.425513 4.339779 11.067974 6.045868 15.876373 2.527642 14.891328 2.520889 16.480335 0.000000 3.357419 2.403722 6.241805 8.671563 4.664843 6.567833 4.977718 7.524343 2.822369 6.487864 4.192015 7.550678 2.819037 7.102301 2.174241 5.053109 5.190889 8.895077 4.140706 8.507978 5.170877 9.320658 1.095219 4.113945 2.185958 2.655132 2.232290 6.615858 3.110621 4.909231 6.200596 9.698310 4.601740 9.084038 6.182405 10.404491 0.000000 2.403705 3.357418 8.671549 6.241660 6.567822 4.664609 7.524294 4.977560 6.487891 2.822348 7.550681 4.191915 7.102359 2.819138 5.053140 2.174237 8.895089 5.190808 8.508033 4.140775 9.320691 5.170867 4.113969 1.095220 2.655169 2.185965 6.615949 2.232552 4.909258 3.110623 9.698310 6.200480 9.084113 4.601859 10.404525 6.182396 4.602084 0.000000 0.5284499 0.0578997 0.0541891 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= 261 261 261 261 261 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 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= 16290 NPrTT= 85660 LenC2= 11537 LenP2D= 36044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.67D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 258 258 258 258 259 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1251.50022336534 -1251.48910606416 0.011117301177 -1246.25889748905 5.230208575118 -1251.62513042426 -5.366232935218 -1251.83246119164 -0.207330767374 -1251.85002154768 -0.017560356046 -1252.06316596170 -0.213144414020 -1252.14524723534 -0.082081273641 -1252.14856692653 -0.003319691191 -1252.14939795490 -0.000831028367 -1252.14946375668 -0.000065801773 -1252.14947488761 -0.000011130931 -1252.14964575383 -0.000170866224 -1252.14962225068 0.000023503152 -1252.14965299012 -0.000030739437 -1252.14965251925 0.000000470870 -1252.14965308597 -0.000000566726 -1252.14965411268 -0.000001026712 -1252.14965412753 -0.000000014852 -1252.14965412828 -0.000000000742 -1252.14965412855 -0.000000000272 -1252.14965412859 -0.000000000037 -1252.14965413 22 1.248382460024e+03 -7.088749795908e+03 2.507127910502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264002 IEndB= 264002 NGot= 402653184 MDV= 402486763 LenX= 402486763 LenY= 402405666 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. 4.84731964e-05 2.59525996e-01 -1.92585465e-04 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 8 8 7 7 6 6 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 -0.004288453 -0.041604424 -0.075200770 0.004292166 -0.041453219 0.075282944 -0.020306458 0.090122529 -0.024527465 0.020292923 0.090176371 0.024342280 0.072616574 -0.052251758 -0.035860325 -0.072606981 -0.052188450 0.035968150 -0.043455122 -0.027813714 0.049683020 0.043458092 -0.027910432 -0.049626381 0.011253882 -0.002975004 -0.007941543 -0.011253960 -0.002960873 0.007947640 -0.013952217 -0.000324143 0.008826427 0.013952768 -0.000339339 -0.008824366 0.000359908 -0.006606178 0.006121180 -0.000359620 -0.006618289 -0.006105762 -0.019284966 0.008996285 -0.018954271 0.019282696 0.009035206 0.018936431 0.002233824 0.013754902 -0.008908060 -0.002233835 0.013773114 0.008877065 -0.007770481 -0.004838574 0.009168499 0.007770609 -0.004857578 -0.009158526 -0.008369399 0.005108100 0.004485773 0.008369048 0.005100532 -0.004496535 0.013877189 -0.018091575 0.014471555 -0.013874315 -0.018120630 -0.014435040 0.006816024 0.038520074 0.069585620 -0.006819823 0.038381422 -0.069661227 0.001020427 -0.001453392 -0.000909014 -0.001020594 -0.001451204 0.000911937 0.005175165 -0.003714495 0.004469565 -0.005175035 -0.003723850 -0.004461650 0.001488476 -0.002406419 0.000160743 -0.001488076 -0.002407520 -0.000155965 -0.001115775 -0.000910956 0.001204732 0.001116149 -0.000913484 -0.001203221 -0.001681612 0.001604321 0.000699275 0.001681382 0.001603206 -0.000702279 0.000076973 0.004881608 0.001606518 -0.000077552 0.004877834 -0.001616954 0.090176371 0.026521194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1252.20511699552 -1252.20529483883 -0.000177843318 -1252.20528122662 0.000013612214 -1252.20529830094 -0.000017074320 -1252.20531419880 -0.000015897863 -1252.20528716588 0.000027032925 -1252.20531832699 -0.000031161107 -1252.20531579685 0.000002530138 -1252.20531889655 -0.000003099701 -1252.20531932872 -0.000000432176 -1252.20531932911 -0.000000000385 -1252.20531932929 -0.000000000179 -1252.20531932936 -0.000000000070 -1252.20531932936 0.000000000000 -1252.20531933 14 1.246527998806e+03 -6.851061734675e+03 2.389484260843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264002 IEndB= 264002 NGot= 402653184 MDV= 402486763 LenX= 402486763 LenY= 402405666 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 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 V V V V V V V V V V V V V -18.812548 -18.812547 -18.811013 -18.811012 -18.779511 -18.779510 -14.222468 -14.222467 -10.005878 -10.005807 -9.994541 -9.994538 -9.972001 -9.971997 -9.952449 -9.952446 -9.950950 -9.950947 -9.950443 -9.950439 -9.950253 -9.950251 -9.949617 -9.949615 -9.931966 -9.931961 -1.120819 -1.120815 -0.976949 -0.964982 -0.964975 -0.961617 -0.836471 -0.836357 -0.763174 -0.762051 -0.755719 -0.755671 -0.711750 -0.710105 -0.665952 -0.660627 -0.639555 -0.617112 -0.594848 -0.575357 -0.559321 -0.552493 -0.527634 -0.504832 -0.498627 -0.490002 -0.486025 -0.474725 -0.473475 -0.470904 -0.465529 -0.459874 -0.452818 -0.436207 -0.434316 -0.433790 -0.425956 -0.419950 -0.408857 -0.399455 -0.396914 -0.396376 -0.376011 -0.372795 -0.371389 -0.364757 -0.351202 -0.348202 -0.348118 -0.342495 -0.341115 -0.302236 -0.302036 -0.279328 -0.279269 -0.275750 -0.275735 -0.265747 -0.264947 -0.261709 -0.246904 -0.245855 -0.245591 -0.243187 -0.206945 -0.159949 -0.151074 -0.141622 -0.118456 -0.080878 -0.069476 -0.065899 -0.048042 -0.009227 0.037911 0.040614 0.041930 0.069972 0.070379 0.087213 0.088836 0.096786 0.100618 0.104346 0.106547 0.111501 0.121344 0.123228 0.125803 0.139083 0.143604 0.150466 0.150858 0.167238 0.174646 0.177514 0.186513 0.192671 0.197221 0.201835 0.203166 0.205139 0.210468 0.219688 0.228885 0.231844 0.235399 0.235762 0.241057 0.249379 0.255460 0.269833 0.276809 0.280330 0.288304 0.291244 0.300414 0.304561 0.309171 0.314281 0.316709 0.319952 0.323997 0.327252 0.329921 0.340158 0.342240 0.342618 0.343865 0.347286 0.352048 0.358468 0.364634 0.366338 0.369797 0.372982 0.376220 0.376623 0.389857 0.391044 0.401751 0.413116 0.413264 0.428139 0.439864 0.445589 0.449719 0.460143 0.469013 0.470768 0.471915 0.481120 0.484737 0.485717 0.496266 0.518192 0.526207 0.529967 0.536310 0.545037 0.550722 0.556585 0.571975 0.579424 0.582094 0.583512 0.586437 0.589597 0.614980 0.622457 0.626862 0.637462 0.646146 0.650182 0.659546 0.683194 0.689859 0.689868 0.707834 0.709130 0.719740 0.734969 0.740272 0.748942 0.770475 0.781351 0.796835 0.798969 0.808826 0.812430 0.859520 0.859867 0.862490 0.873972 0.887911 0.908902 0.934667 0.937565 0.943958 0.947005 0.948836 0.961123 0.962773 0.971065 0.992386 1.002959 1.015828 1.051272 1.067162 1.076777 1.117136 1.120704 1.130579 1.131837 1.197749 1.199452 1.257694 1.260017 1.288442 1.316945 1.347063 1.354507 1.384172 1.401197 1.435542 1.439959 1.535493 1.538101 1.641355 1.644989 1.715843 1.716376 22.219791 22.320006 22.418071 22.468435 22.487283 22.508797 22.535754 22.536643 22.563722 22.603498 22.624404 22.627527 22.654608 22.659612 22.716996 22.720900 22.740703 22.748172 31.325371 31.326561 41.437032 41.437437 41.513164 41.517914 41.534717 41.534805 29.116603 29.116603 29.116812 29.116812 29.117130 29.117212 22.046939 22.046945 15.955708 15.953377 15.953639 15.954007 15.954087 15.954450 15.953609 15.953930 15.954941 15.955244 15.953632 15.954023 15.955612 15.955624 15.954167 15.954339 15.952755 15.953094 2.494910 2.494999 2.564290 2.818604 2.818922 2.708533 1.572217 1.575248 1.576427 1.619323 1.823472 1.826678 1.756197 1.656171 1.916483 1.947655 1.786779 1.565029 1.535189 1.535958 1.771884 1.813158 1.587024 1.935122 1.883896 1.450187 1.656353 1.580751 1.713039 1.531986 1.880239 2.134169 1.516185 1.930062 1.889094 1.389942 1.350149 1.360490 2.172044 1.356123 1.599192 1.597843 1.295328 1.246253 1.150030 1.636543 1.437790 1.409250 1.494305 1.687649 1.713304 1.246121 1.352571 2.233894 2.240575 1.604285 1.599996 2.297739 2.292523 2.328851 1.395990 2.413727 2.528416 1.587335 2.408215 2.081825 2.366338 2.333846 1.646439 1.527505 1.698616 1.791168 1.651155 1.629633 2.029082 2.650449 2.696238 1.880980 1.837614 1.856187 2.015105 1.460152 1.394647 1.257070 1.353447 1.542797 1.477815 1.535196 1.829137 2.026524 1.265594 1.727241 1.768641 2.012191 2.101136 2.200146 1.858671 1.931682 2.163785 2.128066 1.298600 1.099912 1.906498 1.764406 1.556837 1.357336 1.366877 1.388547 1.513421 1.735974 1.317487 1.559932 1.371817 1.478185 1.325376 2.296909 1.443154 1.568057 1.644701 1.535292 1.553503 1.973652 2.350958 2.082360 2.090192 1.602782 1.525024 1.507118 1.783418 1.975210 1.552706 1.586336 1.974200 1.625246 1.748974 2.131552 1.821604 2.000749 1.853765 1.719440 1.871997 2.481398 1.686475 2.303063 1.731354 2.089393 2.185809 1.969900 2.118771 1.872021 2.131887 1.833254 2.027102 2.148484 2.681967 2.128465 2.293217 2.420752 2.548522 2.647078 2.184349 2.173643 2.803038 2.094107 3.315129 3.392433 2.061991 2.058861 1.851601 2.190479 2.194939 2.302925 2.651389 2.629525 2.426272 2.600875 2.487139 2.338862 2.520231 2.606214 2.576262 2.364277 2.322065 2.238106 2.464675 2.527473 2.635541 2.577503 2.266538 2.298888 2.668727 2.484748 2.754060 2.504242 2.849482 2.890667 2.873279 2.878756 2.855418 2.850421 2.741042 2.915718 2.793468 2.878492 2.886663 2.818565 2.874610 2.805517 3.015257 2.951598 2.608645 2.647141 2.870969 2.866772 2.743056 2.707264 2.688890 2.696657 3.151227 3.366084 3.198486 3.558135 2.984125 2.877559 3.040577 2.999154 4.864799 4.867064 5.140502 5.123740 5.342052 5.338583 57.412469 57.408274 57.416068 57.405088 57.410152 57.408835 57.403489 57.403079 57.402295 57.395608 57.396555 57.394917 57.400260 57.393604 57.394032 57.393763 57.381302 57.384794 80.066945 80.067033 105.852072 105.851979 105.844347 105.844807 105.839276 105.839191 1.246527998806D+03 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13257 0.85912 0.97953 0.86967 1.33952 0.94657 1.06752 0.45006 0.34658 0.21286 1.13257 0.85912 0.97953 0.86968 1.33952 0.94655 1.06754 0.45007 0.34660 0.21284 1.13277 0.85882 0.99209 0.93219 1.01775 1.12759 1.13819 0.26485 0.38942 0.34288 1.13277 0.85882 0.99209 0.93219 1.01780 1.12803 1.13770 0.26487 0.38951 0.34277 1.13278 0.85880 0.99305 0.93547 0.95093 1.03641 1.29367 0.21766 0.34458 0.42509 1.13278 0.85880 0.99305 0.93547 0.95088 1.03677 1.29336 0.21763 0.34464 0.42507 1.15967 0.83047 0.89382 0.65433 0.94364 0.96797 0.99442 0.07024 0.27619 0.19658 1.15967 0.83047 0.89383 0.65434 0.94364 0.96803 0.99435 0.07022 0.27604 0.19675 1.17437 0.81384 0.75743 0.45085 0.91050 0.79818 0.88940 -0.15991 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-0.000000436 0.000005160 -0.000007016 0.000000372 0.000005574 0.000006782 -0.000001971 -0.000001804 -0.000009424 0.000001985 -0.000002053 0.000009490 0.000005287 -0.000005165 0.000014189 -0.000004477 -0.000003795 -0.000013198 340.2023999999997 AuxInfo=1/0/N:19,20,21,22,13,14,17,18,15,16,23,24,9,10,11,12,25,26,7,8,1,2,3,5,4,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:38O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;;s7s9;s8s10;s9;s10;s9;s10;s11;s12;s13;s14;s17s19;s18s20;s15;s16;s1s23;s2s24s25;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000288850 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H12N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2023999999997 0 1 AuxInfo=1/0/N:19,20,21,22,13,14,17,18,15,16,23,24,9,10,11,12,25,26,7,8,1,2,3,5,4,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:38O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;;s7s9;s8s10;s9;s10;s9;s10;s11;s12;s13;s14;s17s19;s18s20;s15;s16;s1s23;s2s24s25;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27827.inp" -scrdir="/scratch/" chk=000288850-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 000288850 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 16 16 14 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 0 0 2 2 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 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| 0.000131 0.000054 0.076916 0.027870 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.082214e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1962.8441263471 284 672 284 91 91 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 0 340.2023999999997 AuxInfo=1/0/N:19,20,21,22,13,14,17,18,15,16,23,24,9,10,11,12,25,26,7,8,1,2,3,5,4,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:38O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;;s7s9;s8s10;s9;s10;s9;s10;s11;s12;s13;s14;s17s19;s18s20;s15;s16;s1s23;s2s24s25;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.569738 0.000000 6.353228 8.406990 0.000000 8.406850 6.353335 14.189753 0.000000 4.380002 6.555991 2.278068 12.029809 0.000000 6.555753 4.380171 12.029798 2.278065 9.881158 0.000000 5.236364 7.128106 1.291622 12.930351 1.292813 10.763446 0.000000 7.127959 5.236523 12.930358 1.291622 10.763463 1.292816 11.677432 0.000000 4.376794 5.173568 3.668789 11.384907 2.890494 9.245412 2.546857 10.189454 0.000000 5.173528 4.376755 11.384944 3.668785 9.245500 2.890496 10.189470 2.546869 8.884652 0.000000 5.312867 6.529398 2.380482 12.633217 2.393749 10.459826 1.487699 11.419221 1.430320 10.071522 0.000000 6.529298 5.312902 12.633231 2.380485 10.459873 2.393763 11.419220 1.487700 10.071508 1.430324 11.272958 0.000000 5.229595 5.141080 4.792761 11.451839 4.289558 9.353813 3.812744 10.328811 1.426837 9.231105 2.423755 10.344737 0.000000 5.141112 5.229468 11.451890 4.792758 9.353936 4.289571 10.328833 3.812751 9.231120 1.426835 10.344760 2.423757 9.710513 0.000000 2.905164 4.203246 4.269852 10.254227 2.762388 8.157514 3.036084 9.021828 1.472880 7.547851 2.563249 8.783750 2.509425 7.817102 0.000000 4.203219 2.905128 10.254273 4.269865 8.157614 2.762393 9.021858 3.036134 7.547849 1.472883 8.783770 2.563270 7.817078 2.509409 6.272161 0.000000 6.684669 7.588842 2.745219 13.769171 3.600864 11.583452 2.457432 12.586354 2.492280 11.346772 1.411806 12.518752 2.818025 11.672577 3.858034 10.015641 0.000000 7.588749 6.684673 13.769186 2.745233 11.583505 3.600904 12.586350 2.457428 11.346759 2.492279 12.518751 1.411805 11.672557 2.818022 10.015625 3.858045 13.795659 0.000000 6.612616 6.414110 4.991667 12.674595 5.062205 10.574986 4.287540 11.587527 2.479102 10.594457 2.802869 11.674542 1.407336 11.104492 3.813833 9.164743 2.439221 13.018557 0.000000 6.414128 6.612497 12.674643 4.991670 10.575105 5.062237 11.587544 4.287542 10.594471 2.479103 11.674563 2.802872 11.104495 1.407338 9.164766 3.813824 13.018576 2.439219 12.500822 0.000000 7.245607 7.540295 4.147475 13.788618 4.791103 11.635818 3.762662 12.663813 2.876928 11.584896 2.436874 12.703311 2.447845 12.020012 4.347757 10.186935 1.407538 14.027290 1.415900 13.400387 0.000000 7.540255 7.245545 13.788650 4.147485 11.635906 4.791147 12.663819 3.762660 11.584898 2.876929 12.703321 2.436877 12.020005 2.447845 10.186939 4.347758 14.027300 1.407538 13.400379 1.415899 14.351031 0.000000 2.432977 2.832443 5.603704 8.944344 3.896053 6.861391 4.341472 7.731571 2.516831 6.377035 3.801819 7.562850 3.009759 6.792104 1.371224 5.031753 4.996361 8.840199 4.409376 8.177670 5.242390 9.112435 0.000000 2.832419 2.432961 8.944350 5.603645 6.861429 3.895924 7.731554 4.341420 6.377040 2.516823 7.562853 3.801781 6.792116 3.009790 5.031759 1.371222 8.840206 4.996330 8.177682 4.409397 9.112444 5.242385 3.879858 0.000000 1.270658 2.443554 6.488917 7.959018 4.545581 5.981249 5.263736 6.704572 3.863205 5.077233 5.024729 6.343799 4.458542 5.371484 2.477094 3.841663 6.315900 7.552527 5.864374 6.741504 6.671143 7.724962 1.474972 2.561997 0.000000 2.443557 1.270660 7.959024 6.488880 5.981284 4.545474 6.704561 5.263717 5.077235 3.863189 6.343804 5.024705 5.371492 4.458536 3.841662 2.477078 7.552537 6.315876 6.741514 5.864367 7.724972 6.671128 2.561990 1.474966 1.550735 0.000000 4.998190 4.336299 5.767213 10.642148 4.992267 8.610569 4.709197 9.557636 2.173487 8.536608 3.418648 9.611120 1.094108 9.082489 2.701095 7.100755 3.911294 10.951281 2.165704 10.482706 3.434524 11.348106 2.695118 6.179380 4.062586 4.728870 0.000000 4.336423 4.997988 10.642219 5.767203 8.610731 4.992267 9.557672 4.709203 8.536633 2.173481 9.611153 3.418648 9.082494 1.094110 7.100799 2.701059 10.951308 3.911292 10.482706 2.165711 11.348117 3.434527 6.179361 2.695185 4.728860 4.062586 8.506786 0.000000 2.552526 4.807401 3.926086 10.557364 2.277690 8.512952 2.788109 9.291392 2.216749 7.598740 2.836794 8.898471 3.451431 7.682354 1.096225 6.454001 4.222115 10.043812 4.654869 8.966513 4.968470 10.075182 2.108865 5.125229 2.643660 4.174116 3.731860 6.879362 0.000000 4.807385 2.552500 10.557451 3.926210 8.513108 2.277919 9.291471 2.788327 7.598741 2.216753 8.898514 2.836882 7.682305 3.451360 6.454002 1.096224 10.043847 4.222164 8.966466 4.654814 10.075176 4.968463 5.125228 2.108870 4.174121 2.643649 6.879264 3.731732 6.809669 0.000000 7.436702 8.586694 2.376231 14.699323 3.856160 12.496615 2.614185 13.501842 3.465233 12.223052 2.161074 13.406918 3.910459 12.498530 4.721975 10.926255 1.092899 14.661183 3.442680 13.820030 2.188770 14.853561 5.933349 9.718097 7.185225 8.482178 5.003687 11.754053 4.912661 11.002096 0.000000 8.586570 7.436742 14.699321 2.376253 12.496642 3.856200 13.501826 2.614170 12.223028 3.465231 13.406907 2.161070 12.498502 3.910457 10.926225 4.721990 14.661173 1.092900 13.820005 3.442678 14.853543 2.188771 9.718089 5.933306 8.482166 7.185195 11.754019 5.003686 11.002035 4.912740 15.536385 0.000000 7.345200 6.686702 6.060036 12.849316 6.135796 10.810595 5.382144 11.825941 3.462790 10.979399 3.897628 11.998304 2.168885 11.565112 4.677555 9.527381 3.432920 13.360747 1.094787 12.966361 2.181333 13.809890 5.058570 8.647722 6.491239 7.185569 2.486811 10.991724 5.586193 9.218506 4.354782 14.121387 0.000000 6.686761 7.345037 12.849373 6.060040 10.810737 6.135830 11.825961 5.382147 10.979419 3.462789 11.998328 3.897631 11.565120 2.168885 9.527415 4.677537 13.360769 3.432920 12.966364 1.094788 13.809901 2.181335 8.647704 5.058603 7.185555 6.491235 10.991732 2.486816 9.218581 5.586108 14.121413 4.354784 13.476483 0.000000 8.338341 8.523216 4.792470 14.747138 5.731354 12.598142 4.627957 13.646172 3.971178 12.632393 3.429741 13.730030 3.441418 13.090866 5.441831 11.221394 2.171733 15.065764 2.185481 14.475042 1.094252 15.413793 6.314402 10.173359 7.752471 8.770001 4.339772 12.425520 6.045878 11.067964 2.527642 15.876356 2.520884 14.891335 0.000000 8.523178 8.338275 14.747170 4.792483 12.598231 5.731404 13.646176 4.627952 12.632396 3.971180 13.730040 3.429743 13.090861 3.441419 11.221400 5.441832 15.065774 2.171732 14.475036 2.185481 15.413793 1.094252 10.173350 6.314398 8.769990 7.752456 12.425513 4.339778 11.067974 6.045869 15.876373 2.527643 14.891327 2.520888 16.480335 0.000000 3.357419 2.403722 6.241805 8.671564 4.664843 6.567833 4.977718 7.524343 2.822369 6.487864 4.192015 7.550679 2.819036 7.102301 2.174241 5.053110 5.190889 8.895078 4.140706 8.507979 5.170877 9.320658 1.095219 4.113946 2.185958 2.655132 2.232290 6.615858 3.110621 4.909231 6.200596 9.698311 4.601740 9.084039 6.182404 10.404491 0.000000 2.403705 3.357418 8.671549 6.241660 6.567822 4.664609 7.524294 4.977560 6.487892 2.822348 7.550681 4.191915 7.102359 2.819138 5.053141 2.174237 8.895089 5.190808 8.508033 4.140775 9.320691 5.170866 4.113969 1.095220 2.655169 2.185965 6.615949 2.232552 4.909258 3.110623 9.698310 6.200481 9.084113 4.601859 10.404525 6.182396 4.602085 0.000000 C18H12N2O6 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 0 340.2023999999997 AuxInfo=1/0/N:19,20,21,22,13,14,17,18,15,16,23,24,9,10,11,12,25,26,7,8,1,2,3,5,4,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:38O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;;s7s9;s8s10;s9;s10;s9;s10;s11;s12;s13;s14;s17s19;s18s20;s15;s16;s1s23;s2s24s25;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5284499 0.0578997 0.0541891 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= 16290 NPrTT= 85660 LenC2= 11537 LenP2D= 36044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.67D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 258 259 259 259 259 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1251.52206534371 -1251.47344851183 0.048616831885 -1246.70405487578 4.769393636051 -1251.53648978239 -4.832434906608 -1251.35803944636 0.178450336026 -1252.14690241453 -0.788862968175 -1252.17021699023 -0.023314575696 -1252.20273368711 -0.032516696880 -1252.20479082854 -0.002057141426 -1252.20520457907 -0.000413750529 -1252.20523646579 -0.000031886720 -1252.20524590931 -0.000009443522 -1252.20527195295 -0.000026043644 -1252.20523262277 0.000039330178 -1252.20527372661 -0.000041103839 -1252.20527580889 -0.000002082275 -1252.20527647156 -0.000000662676 -1252.20527649784 -0.000000026276 -1252.20527650662 -0.000000008779 -1252.20527650777 -0.000000001153 -1252.20527650782 -0.000000000046 -1252.20527650799 -0.000000000171 -1252.20527651 22 1.246528235704e+03 -6.851061749832e+03 2.389484111273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769571. IVT= 264466 IEndB= 264466 NGot= 939524096 MDV= 120328946 LenX= 120328946 LenY= 120247849 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= 40470 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830516747. 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= 40470 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= 1.76D-14 1.00D-09 XBig12= 1.82D+03 2.59D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 2.12D+03 1.14D+01. 114 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 3.56D+00 1.56D-01. 114 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 4.78D-03 5.08D-03. 101 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 1.47D-06 7.72D-05. 23 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 1.10D-10 7.78D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.22D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 583 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 500.417 35.396 245.128 0.000 -0.001 117.390 993.340 73.559 576.598 -0.010 -0.015 210.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3576.800S 2018-04-14T04:02:31.000+02:00 -18.81254 -18.81254 -18.81102 -18.81102 -18.77952 -18.77952 -14.22247 -14.22246 -10.00588 -10.00581 -9.99454 -9.99453 -9.97200 -9.97199 -9.95245 -9.95244 -9.95095 -9.95094 -9.95044 -9.95044 -9.95025 -9.95025 -9.94961 -9.94961 -9.93197 -9.93197 -1.12082 -1.12082 -0.97695 -0.96498 -0.96498 -0.96162 -0.83646 -0.83635 -0.76317 -0.76205 -0.75572 -0.75567 -0.71175 -0.71011 -0.66595 -0.66063 -0.63956 -0.61711 -0.59485 -0.57536 -0.55932 -0.55249 -0.52763 -0.50483 -0.49863 -0.49000 -0.48603 -0.47473 -0.47348 -0.47090 -0.46553 -0.45987 -0.45282 -0.43621 -0.43432 -0.43379 -0.42596 -0.41995 -0.40886 -0.39946 -0.39692 -0.39638 -0.37601 -0.37279 -0.37139 -0.36476 -0.35120 -0.34820 -0.34812 -0.34250 -0.34112 -0.30224 -0.30204 -0.27933 -0.27927 -0.27575 -0.27574 -0.26575 -0.26495 -0.26172 -0.24691 -0.24586 -0.24559 -0.24319 -0.20695 -0.15995 -0.15107 -0.14162 -0.11846 -0.08088 -0.06948 -0.06590 -0.04804 -0.00923 0.03791 0.04062 0.04194 0.06997 0.07038 0.08721 0.08884 0.09679 0.10062 0.10435 0.10655 0.11150 0.12135 0.12323 0.12580 0.13909 0.14360 0.15046 0.15087 0.16724 0.17464 0.17751 0.18651 0.19266 0.19722 0.20184 0.20316 0.20513 0.21046 0.21969 0.22888 0.23183 0.23539 0.23575 0.24103 0.24937 0.25544 0.26982 0.27681 0.28034 0.28829 0.29124 0.30042 0.30457 0.30918 0.31431 0.31671 0.31995 0.32400 0.32726 0.32993 0.34017 0.34224 0.34264 0.34389 0.34730 0.35204 0.35847 0.36465 0.36637 0.36981 0.37299 0.37624 0.37663 0.38984 0.39104 0.40175 0.41310 0.41324 0.42813 0.43986 0.44560 0.44972 0.46016 0.46903 0.47077 0.47191 0.48113 0.48473 0.48574 0.49626 0.51819 0.52622 0.52997 0.53632 0.54505 0.55073 0.55660 0.57198 0.57945 0.58210 0.58351 0.58647 0.58961 0.61498 0.62248 0.62687 0.63746 0.64615 0.65019 0.65953 0.68318 0.68986 0.68986 0.70783 0.70912 0.71973 0.73497 0.74028 0.74893 0.77048 0.78135 0.79683 0.79894 0.80882 0.81243 0.85950 0.85987 0.86248 0.87398 0.88792 0.90890 0.93464 0.93754 0.94395 0.94700 0.94883 0.96109 0.96277 0.97105 0.99237 1.00295 1.01580 1.05129 1.06714 1.07674 1.11712 1.12068 1.13056 1.13181 1.19774 1.19944 1.25769 1.26001 1.28844 1.31695 1.34706 1.35448 1.38416 1.40120 1.43555 1.43996 1.53550 1.53811 1.64137 1.64500 1.71586 1.71639 22.21979 22.32001 22.41807 22.46843 22.48729 22.50880 22.53576 22.53665 22.56372 22.60350 22.62441 22.62753 22.65461 22.65961 22.71699 22.72090 22.74070 22.74817 31.32537 31.32656 41.43703 41.43744 41.51316 41.51791 41.53472 41.53480 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 O O N N C C 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 -0.203974 -0.203986 -0.196552 -0.196553 -0.188449 -0.188449 0.012667 0.012667 0.343520 0.343477 0.214045 0.214037 -0.348347 -0.348338 -0.201774 -0.201749 -0.355722 -0.355727 -0.242853 -0.242849 -0.207763 -0.207764 -0.289790 -0.289815 0.057352 0.057362 0.260408 0.260424 0.292377 0.292364 0.286511 0.286508 0.245283 0.245283 0.248359 0.248358 0.274713 0.274738 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 22 23 24 25 26 O O O O O O N N C C C C C C C C C C C C C C C C C C -0.203974 -0.203986 -0.196552 -0.196553 -0.188449 -0.188449 0.012667 0.012667 0.343520 0.343477 0.214045 0.214037 -0.087939 -0.087914 0.090604 0.090614 -0.069211 -0.069219 0.002429 0.002434 0.040596 0.040595 -0.015076 -0.015077 0.057352 0.057362 0.00000 4.53126840e-05 5.25837883e-05 -1.57747901e+00 5.00417178e+02 3.53958312e+01 2.45128323e+02 -1.18498233e-04 -1.21820458e-03 1.17389673e+02 -6.9087 -5.0666 -0.3197 -0.0010 -0.0005 -0.0001 9.8789 12.6506 24.0741 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 9.8784 12.4282 23.9607 27.1460 42.8536 60.5921 75.5545 76.4544 83.6107 109.3883 118.8314 137.9434 149.0198 156.8500 184.7142 225.6326 244.8283 277.6686 282.0024 302.5526 314.4271 374.1049 374.2857 388.2159 404.8656 435.1590 439.0208 452.5313 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