Gaussian 09 GINC-KIMIK2152 CBGUSER 000158314 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.16879999999986 0 1 AuxInfo=1/0/N:17,18,19,14,15,13,16,11,12,7,8,6,9,20,5,10,3,4,1,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:38OOOO1CC3C3C3C3CC3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;s7;;s2s9;s6s7;s8s9;s6;s8s13;s7;s9s15;s5;s5;s10;s3s4s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10145.inp" -scrdir="/scratch/" chk=000158314.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158314 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 19 5 36 10 37 20 38 20 6 17 18 11 13 8 11 15 12 14 10 12 16 19 20 21 22 14 23 24 16 25 26 27 28 29 30 31 32 33 34 35 1.4471 0.9726 1.435 0.9725 1.3557 0.9809 1.2263 1.4918 1.5519 1.5254 1.3951 1.3918 1.4154 1.4044 1.4043 1.4044 1.4044 1.4916 1.3952 1.3918 1.5511 1.5441 1.0885 1.087 1.3951 1.0849 1.0881 1.3952 1.0881 1.0867 1.0964 1.0946 1.0968 1.0968 1.0965 1.0958 1.0947 1.0964 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 20 1 1 1 6 6 17 5 5 11 8 8 11 7 7 12 10 10 12 2 2 2 9 9 19 6 6 7 8 8 9 6 6 14 8 8 13 7 7 16 9 9 15 5 5 5 27 27 28 5 5 5 30 30 31 10 10 10 33 33 34 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 36 37 38 6 17 18 17 18 18 11 13 13 11 15 15 12 14 14 12 16 16 9 19 20 19 20 20 7 21 21 9 22 22 14 23 23 13 24 24 16 25 25 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 4 10 10 108.1845 108.2427 111.9349 109.8811 104.7228 107.3266 115.2764 110.4447 108.7775 119.9949 119.9593 120.0458 119.2765 119.2721 121.4514 119.2776 119.2696 121.4528 119.9819 119.9865 120.0316 107.7405 105.254 110.044 116.847 110.8949 105.8412 120.6788 120.2931 119.0235 120.6828 118.535 120.7777 120.0481 122.2308 117.7145 120.6811 120.5318 118.7867 120.6764 120.5355 118.7877 120.0596 121.7603 118.1724 110.7064 112.5245 110.8066 108.6733 106.3895 107.4942 111.2288 111.2755 111.8854 106.0887 107.9358 108.1773 113.0553 110.559 110.7516 108.4311 107.1128 106.6627 122.3731 114.6364 122.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 37 37 37 38 38 1 1 17 17 18 18 1 1 1 6 6 6 18 18 18 1 1 1 6 6 6 17 17 17 5 5 13 13 5 5 11 11 11 11 15 15 8 8 15 15 8 8 11 11 7 7 14 14 7 7 12 12 12 12 12 16 16 16 10 10 16 16 10 10 12 12 2 2 2 9 9 9 20 20 20 2 2 9 9 19 19 6 6 23 23 7 7 25 25 1 1 1 2 2 2 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 5 5 5 10 10 10 20 20 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 11 13 13 13 13 8 8 8 8 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 10 10 10 10 10 10 12 12 12 12 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 14 14 14 14 16 16 16 16 6 17 18 9 19 20 4 10 11 13 11 13 11 13 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 7 21 7 21 14 23 14 23 12 14 12 14 6 21 6 21 16 25 16 25 9 22 9 22 13 24 13 24 2 19 20 2 19 20 8 22 8 22 15 26 15 26 33 34 35 33 34 35 33 34 35 3 4 3 4 3 4 8 24 8 24 9 26 9 26 -174.2001 61.4334 -54.0734 -179.9452 -54.5849 59.0357 0.1426 179.8038 31.9246 -148.0188 149.9341 -30.0093 -86.291 93.7657 67.0406 -171.1356 -50.7559 -53.818 68.0058 -171.6146 -178.4667 -56.6429 63.7368 -59.9741 58.0799 179.2241 59.7935 177.8474 -61.0084 -172.758 -54.704 66.4402 -179.9494 0.8344 -0.0061 -179.2223 179.9408 -1.0133 -0.0025 179.0434 179.9908 0.0013 -0.0056 -179.995 0.0066 179.2327 -179.9971 -0.7711 -0.0056 -179.7709 179.9982 0.2328 0.0128 179.2454 -179.998 -0.7654 -0.0099 -179.7951 -179.9991 0.2157 149.5612 31.4271 -89.9535 -30.4826 -148.6167 90.0027 179.9472 0.732 -0.0089 -179.2241 -179.9585 -0.982 -0.0024 178.9742 174.6441 -63.5791 54.429 -65.8823 55.8945 173.9026 58.1144 179.8912 -62.1007 179.446 -0.895 60.3375 -120.0036 -67.3104 112.3485 0.0106 179.7995 -179.0778 0.7111 0.0096 -179.0032 179.779 0.7662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 228 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= 10461 LenP2D= 33648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.95D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00242 0.00244 0.00311 0.00362 0.00450 0.00890 0.01223 0.01639 0.01719 0.01956 0.01996 0.02002 0.02045 0.02090 0.02092 0.02096 0.02112 0.02129 0.02137 0.02185 0.02229 0.02293 0.02335 0.03693 0.04937 0.05347 0.05466 0.05514 0.05557 0.05659 0.05764 0.06067 0.06650 0.07360 0.07867 0.08337 0.14261 0.15096 0.15836 0.15942 0.15993 0.16000 0.16001 0.16001 0.16002 0.16004 0.16011 0.16042 0.16066 0.16142 0.16173 0.16249 0.16330 0.16572 0.16965 0.17419 0.18045 0.18987 0.22286 0.22556 0.23639 0.23737 0.24284 0.24719 0.24787 0.25275 0.25867 0.27289 0.27485 0.28136 0.29880 0.31004 0.33507 0.34022 0.34036 0.34059 0.34070 0.34122 0.34155 0.34203 0.34301 0.34588 0.34922 0.35035 0.35039 0.35071 0.35414 0.35598 0.36442 0.38590 0.38877 0.41238 0.41354 0.42034 0.43817 0.44290 0.44829 0.45724 0.45832 0.46156 0.47099 0.48486 0.50770 0.51700 0.52829 0.53545 0.93198 RFO step: Lambda=-1.34476455D-07. 1 2 3 0.00137455 0.00000122 0.00000000 0.00000103 0.00000016 0.00000016 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 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 2.80580 1.87168 2.76873 1.88374 2.62694 1.88236 2.36862 2.90034 2.92911 2.92960 2.63971 2.71707 2.73517 2.70900 2.70805 2.70575 2.71128 2.93512 2.64651 2.70792 2.91432 2.91972 2.06640 2.07184 2.63443 2.07227 2.07250 2.63776 2.07213 2.06637 2.08496 2.08679 2.09277 2.08495 2.09300 2.08690 2.08081 2.08352 2.08436 1.88698 1.88292 1.91139 1.85083 1.89711 1.89598 1.93466 1.93556 1.94640 2.12211 2.08324 2.07783 2.08623 2.06550 2.13145 2.08507 2.06552 2.13260 2.12252 2.07420 2.08567 1.94077 1.85811 1.85890 1.94439 1.89676 1.96337 2.11513 2.07482 2.09323 2.11166 2.07131 2.10021 2.11268 2.08881 2.08170 2.10899 2.07691 2.09729 2.11448 2.07410 2.09459 2.10397 2.06304 2.11609 1.91582 1.94894 1.92892 1.89111 1.89738 1.88037 1.91519 1.92904 1.95016 1.89700 1.89099 1.88013 1.93774 1.88872 1.92524 1.90498 1.91021 1.89628 2.13846 1.98862 2.15607 3.13640 1.05550 -1.06541 1.57444 -2.58783 -0.48923 0.03215 -3.10068 -0.00744 3.13569 2.04861 -1.09145 -2.06263 1.08050 0.97718 3.07481 -1.11549 -1.05044 1.04718 3.14007 3.06696 -1.11860 0.97429 -0.97781 1.11406 -3.07565 1.04966 3.14153 -1.04818 -3.06825 -0.97638 1.11709 -3.13955 0.00118 0.00051 3.14125 -3.14146 0.00189 0.00163 -3.13820 -3.13972 0.00228 0.00352 -3.13766 -0.00246 3.14000 3.13741 -0.00331 -0.00146 3.13517 -3.14136 -0.00473 -0.00074 3.13594 3.14043 -0.00607 -0.00020 3.13884 -3.14137 -0.00233 -3.03267 1.18078 -0.99197 0.15214 -1.91760 2.19283 -3.10220 0.04438 -0.00410 -3.14071 3.10552 -0.02247 0.00621 -3.12177 -3.12599 -1.03574 1.03655 -1.00738 1.08287 -3.12803 1.12742 -3.06551 -0.99323 -2.80422 0.34624 1.38656 -1.74617 -0.77492 2.37553 -0.00178 -3.14079 3.13806 -0.00095 -0.00340 3.12416 -3.13997 -0.01241 0.00001 0.00000 0.00000 -0.00002 0.00010 0.00000 -0.00013 0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00011 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00003 -0.00001 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00006 0.00003 0.00010 -0.00005 0.00004 0.00001 -0.00004 0.00009 -0.00002 -0.00008 0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00001 0.00010 -0.00001 0.00015 0.00000 -0.00002 -0.00005 0.00000 0.00001 -0.00004 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00013 0.00007 -0.00004 -0.00003 0.00003 0.00004 -0.00014 0.00007 0.00003 -0.00002 0.00004 -0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00000 0.00011 -0.00003 -0.00009 -0.00021 0.00024 -0.00014 0.00000 0.00027 -0.00019 0.00002 0.00001 -0.00003 0.00005 -0.00005 0.00000 0.00000 -0.00006 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0.00111 -0.00083 -0.00009 -0.00072 -0.00014 -0.00097 -0.00039 -0.00088 -0.00030 0.00034 0.00024 0.00042 0.00049 0.00039 0.00056 0.00020 0.00010 0.00028 -0.00073 -0.00065 -0.00081 -0.00060 -0.00052 -0.00068 -0.00046 -0.00037 -0.00054 0.00035 0.00062 -0.00023 0.00004 -0.00041 -0.00041 0.00015 0.00016 -0.00005 0.00001 -0.00008 -0.00002 0.00015 -0.00013 0.00019 -0.00009 0.00010 0.00003 0.00007 -0.00001 -0.00003 0.00037 -0.00010 0.00030 -0.00009 -0.00003 -0.00003 0.00004 0.00027 0.00042 0.00051 0.00044 0.00059 0.00068 0.00030 -0.00010 0.00012 -0.00028 -0.00027 -0.00066 -0.00011 -0.00049 0.00075 0.00069 0.00068 0.00057 0.00051 0.00050 0.00057 0.00051 0.00050 -0.00053 0.00022 -0.00067 0.00008 -0.00041 0.00034 0.00001 -0.00005 0.00001 -0.00006 -0.00001 0.00039 0.00007 0.00046 0.00007 0.00003 0.00009 -0.00006 0.00011 0.00001 -0.00012 0.00011 0.00008 -0.00014 0.00003 -0.00002 0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00005 -0.00002 0.00009 -0.00001 0.00011 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00005 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00005 0.00002 0.00002 -0.00011 0.00015 -0.00004 -0.00006 -0.00017 0.00007 -0.00013 0.00033 -0.00004 -0.00012 0.00013 -0.00002 0.00001 -0.00003 0.00002 0.00004 -0.00002 -0.00002 0.00025 -0.00025 -0.00002 -0.00023 0.00029 -0.00001 -0.00029 0.00044 -0.00020 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00014 0.00013 -0.00011 -0.00009 0.00007 0.00004 -0.00003 0.00011 0.00023 0.00005 -0.00015 0.00003 0.00004 -0.00021 -0.00003 0.00003 0.00020 -0.00010 -0.00007 -0.00004 -0.00001 -0.00005 0.00006 0.00365 0.00393 0.00404 0.00303 0.00272 0.00263 -0.00041 -0.00035 -0.00065 -0.00029 -0.00096 -0.00060 -0.00087 -0.00051 0.00045 0.00037 0.00050 0.00069 0.00061 0.00075 0.00039 0.00031 0.00045 -0.00079 -0.00058 -0.00091 -0.00064 -0.00042 -0.00075 -0.00060 -0.00038 -0.00071 0.00036 0.00050 0.00000 0.00014 -0.00036 -0.00048 -0.00001 -0.00013 -0.00009 -0.00008 -0.00012 -0.00012 0.00005 -0.00010 0.00008 -0.00006 0.00004 0.00005 0.00000 0.00001 0.00010 0.00038 0.00009 0.00037 0.00007 0.00015 0.00008 0.00016 0.00123 0.00122 0.00136 0.00160 0.00159 0.00173 0.00039 0.00011 0.00001 -0.00027 -0.00045 -0.00081 -0.00010 -0.00046 0.00082 0.00070 0.00079 0.00055 0.00043 0.00052 0.00076 0.00064 0.00073 -0.00045 -0.00038 -0.00040 -0.00034 -0.00021 -0.00015 -0.00003 -0.00010 0.00009 0.00002 0.00007 0.00044 0.00006 0.00043 2.80587 1.87170 2.76882 1.88368 2.62705 1.88236 2.36850 2.90046 2.92920 2.92945 2.63973 2.71705 2.73517 2.70897 2.70808 2.70577 2.71127 2.93517 2.64649 2.70800 2.91431 2.91983 2.06640 2.07184 2.63445 2.07225 2.07251 2.63771 2.07214 2.06638 2.08493 2.08681 2.09278 2.08495 2.09304 2.08687 2.08086 2.08354 2.08438 1.88687 1.88307 1.91135 1.85078 1.89694 1.89605 1.93453 1.93589 1.94635 2.12199 2.08338 2.07781 2.08624 2.06547 2.13148 2.08511 2.06550 2.13258 2.12278 2.07395 2.08565 1.94054 1.85840 1.85890 1.94410 1.89720 1.96317 2.11514 2.07484 2.09321 2.11165 2.07131 2.10022 2.11268 2.08882 2.08168 2.10900 2.07688 2.09730 2.11449 2.07409 2.09459 2.10399 2.06290 2.11622 1.91571 1.94886 1.92899 1.89115 1.89736 1.88048 1.91542 1.92909 1.95001 1.89703 1.89104 1.87992 1.93771 1.88875 1.92544 1.90488 1.91014 1.89624 2.13845 1.98856 2.15613 3.14005 1.05943 -1.06136 1.57747 -2.58511 -0.48660 0.03174 -3.10102 -0.00809 3.13540 2.04765 -1.09205 -2.06350 1.07999 0.97763 3.07517 -1.11499 -1.04975 1.04779 3.14082 3.06735 -1.11829 0.97474 -0.97860 1.11349 -3.07656 1.04902 3.14111 -1.04893 -3.06885 -0.97676 1.11638 -3.13919 0.00168 0.00051 3.14139 3.14137 0.00141 0.00162 -3.13834 -3.13981 0.00219 0.00340 -3.13778 -0.00241 3.13990 3.13750 -0.00337 -0.00143 3.13521 -3.14136 -0.00472 -0.00064 3.13632 3.14052 -0.00570 -0.00012 3.13899 -3.14129 -0.00218 -3.03144 1.18199 -0.99062 0.15374 -1.91602 2.19456 -3.10181 0.04449 -0.00409 -3.14098 3.10507 -0.02328 0.00611 -3.12223 -3.12517 -1.03504 1.03734 -1.00684 1.08330 -3.12751 1.12818 -3.06487 -0.99249 -2.80467 0.34585 1.38616 -1.74651 -0.77514 2.37539 -0.00181 -3.14089 3.13816 -0.00093 -0.00333 3.12461 -3.13991 -0.01198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000019 0.005620 0.001375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.940906e-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 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 19 5 36 10 37 20 38 20 6 17 18 11 13 8 11 15 12 14 10 12 16 19 20 21 22 14 23 24 16 25 26 27 28 29 30 31 32 33 34 35 1.4848 0.9904 1.4652 0.9968 1.3901 0.9961 1.2534 1.5348 1.55 1.5503 1.3969 1.4378 1.4474 1.4335 1.433 1.4318 1.4347 1.5532 1.4005 1.433 1.5422 1.545 1.0935 1.0964 1.3941 1.0966 1.0967 1.3958 1.0965 1.0935 1.1033 1.1043 1.1074 1.1033 1.1076 1.1043 1.1011 1.1026 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 10 20 1 1 1 6 6 17 5 5 11 8 8 11 7 7 12 10 10 12 2 2 2 9 9 19 6 6 7 8 8 9 6 6 14 8 8 13 7 7 16 9 9 15 5 5 5 27 27 28 5 5 5 30 30 31 10 10 10 33 33 34 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 36 37 38 6 17 18 17 18 18 11 13 13 11 15 15 12 14 14 12 16 16 9 19 20 19 20 20 7 21 21 9 22 22 14 23 23 13 24 24 16 25 25 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 4 10 10 108.1161 107.8836 109.5148 106.0449 108.6962 108.6318 110.8479 110.8997 111.5203 121.588 119.3611 119.0508 119.5319 118.3447 122.1233 119.466 118.3453 122.1887 121.6115 118.8427 119.4999 111.1981 106.4621 106.5074 111.4053 108.6764 112.4926 121.1879 118.8786 119.9334 120.9891 118.6771 120.3332 121.0475 119.6798 119.2726 120.8362 118.998 120.1656 121.1505 118.8375 120.0114 120.5489 118.2033 121.2431 109.7683 111.6662 110.5189 108.3528 108.7121 107.7371 109.7323 110.5257 111.7358 108.6903 108.3459 107.7235 111.0241 108.2155 110.3081 109.1473 109.4472 108.6487 122.5248 113.9394 123.5337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 37 37 37 38 38 1 1 17 17 18 18 1 1 1 6 6 6 18 18 18 1 1 1 6 6 6 17 17 17 5 5 13 13 5 5 11 11 11 11 15 15 8 8 15 15 8 8 11 11 7 7 14 14 7 7 12 12 12 12 12 16 16 16 10 10 16 16 10 10 12 12 2 2 2 9 9 9 20 20 20 2 2 9 9 19 19 6 6 23 23 7 7 25 1 1 1 2 2 2 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 5 5 5 10 10 10 20 20 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 11 13 13 13 13 8 8 8 8 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 10 10 10 10 10 10 12 12 12 12 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 14 14 14 14 16 16 16 6 17 18 9 19 20 4 10 11 13 11 13 11 13 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 7 21 7 21 14 23 14 23 12 14 12 14 6 21 6 21 16 25 16 25 9 22 9 22 13 24 13 24 2 19 20 2 19 20 8 22 8 22 15 26 15 26 33 34 35 33 34 35 33 34 35 3 4 3 4 3 4 8 24 8 24 9 26 9 179.7025 60.4757 -61.0433 90.209 -148.2718 -28.0309 1.842 -177.6558 -0.4264 179.6617 117.3766 -62.5354 -118.1798 61.9082 55.9883 176.1735 -63.9128 -60.186 59.9992 179.9129 175.7239 -64.0909 55.8228 -56.0242 63.8312 -176.2216 60.1413 179.9966 -60.0562 -175.7978 -55.9425 64.0047 -179.8828 0.0679 0.0294 179.9801 180.0076 0.1084 0.0934 -179.8059 -179.8928 0.1304 0.2019 -179.7748 -0.1409 179.9088 179.7606 -0.1896 -0.0839 179.6318 -179.9866 -0.2708 -0.0427 179.6763 179.9332 -0.3478 -0.0112 179.8425 -179.9874 -0.1336 -173.7592 67.6534 -56.8359 8.7168 -109.8705 125.6401 -177.7429 2.5428 -0.2348 -179.9492 177.9331 -1.2872 0.3558 -178.8645 -179.106 -59.3433 59.3898 -57.7188 62.0439 -179.223 64.5965 -175.6408 -56.9076 -160.6701 19.8378 79.444 -100.0481 -44.3998 136.1081 -0.1018 -179.9539 179.7978 -0.0542 -0.1949 179.0014 -179.9073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.154860 7.449390 8.953565 3.618111 6.542924 3.123842 4.419472 6.026822 7.217496 2.562983 0.000000 9.196346 2.409491 2.888389 3.641713 8.771915 7.265678 5.167653 4.512627 2.557184 1.542192 6.552319 3.210133 6.806510 5.531292 4.748747 3.569770 9.275571 9.660382 0.000000 9.206742 2.412524 1.390116 1.253417 8.735431 7.217468 5.162677 4.417365 2.517245 1.545049 6.552126 3.065058 6.697036 5.388639 4.819821 3.655461 9.569235 9.261866 2.566837 0.000000 2.254086 6.925923 7.664957 7.791993 2.751256 2.149970 2.194352 3.481509 4.947058 6.471939 1.093491 4.677012 3.432878 3.928663 2.754076 4.143932 3.838410 3.848326 7.220251 7.261099 0.000000 7.208972 4.205384 2.445567 3.964168 6.444305 4.936752 3.473607 2.181457 2.171224 2.794208 4.667246 1.096368 4.121788 2.733923 3.928455 3.447581 7.038854 7.036157 3.151922 2.896062 5.627186 0.000000 4.178376 8.386007 7.092325 8.289985 2.760290 2.198005 3.934163 3.448983 5.896720 7.239889 3.434591 4.661014 1.096595 2.154296 5.366803 6.184211 2.989154 2.981402 7.629854 7.496838 4.335113 4.817094 0.000000 5.867994 6.519980 4.707697 6.205718 4.730042 3.459919 3.468181 2.187900 4.135351 5.200568 3.931936 2.740818 2.163981 1.096718 4.656950 4.919536 5.132498 5.127890 5.495434 5.295904 5.025342 2.506863 2.481395 0.000000 4.761236 4.783253 6.512107 6.145400 5.175754 4.127327 2.184437 3.465577 3.451226 4.734738 2.735972 3.928632 4.909294 4.655137 1.096522 2.163757 6.161996 6.178553 5.618352 5.734595 2.525742 5.024972 5.990458 5.612667 0.000000 7.110278 2.337011 4.962214 4.238210 7.238820 5.911106 3.461802 3.936415 2.174889 2.728163 4.679384 3.424821 6.187097 5.370933 2.174257 1.093477 8.136968 8.154887 3.722571 3.888075 4.862029 4.334498 7.263318 5.992368 2.511519 0.000000 2.679214 9.492044 9.402201 10.303241 2.185558 2.784306 4.648076 5.092802 7.208870 8.670672 3.536847 6.416937 3.461505 4.563415 5.724340 6.897690 1.103311 3.514814 8.899697 9.464913 3.677518 6.975335 3.544521 5.320746 5.817269 7.770438 0.000000 3.440087 9.911098 9.154353 10.277912 2.210404 2.812142 5.061037 5.090382 7.471377 8.898937 4.062436 6.416338 2.853666 4.110559 6.378413 7.445368 1.104282 2.867487 9.150394 9.438265 4.533358 6.749783 2.386893 4.616286 6.696085 8.440279 1.789967 0.000000 2.756614 10.858208 10.521040 11.386561 2.198264 3.504369 5.809763 6.223980 8.507738 10.011019 4.526283 7.625080 4.144947 5.480735 6.964838 8.206898 1.107445 2.785608 10.373612 10.637540 4.580693 8.127611 3.883674 6.163168 7.009088 9.106473 1.796581 1.786337 0.000000 2.677915 9.454479 8.955744 9.335114 2.185320 2.784605 4.658743 5.094655 7.216512 8.703362 3.547513 6.418684 3.453286 4.557088 5.743423 6.915229 3.514503 1.103309 9.567095 8.929985 3.694178 6.969153 3.532228 5.311709 5.845905 7.800943 4.344756 3.882379 3.782184 0.000000 2.755115 10.839402 10.291032 10.886285 2.198666 3.505285 5.815207 6.225794 8.512188 10.028360 4.531414 7.626887 4.142356 5.478998 6.974176 8.215839 2.786761 1.107566 10.717433 10.363394 4.588252 8.125686 3.878969 6.160194 7.022830 9.121883 3.782911 3.188509 2.550255 1.796433 0.000000 3.440138 9.891374 8.871333 9.681675 2.211550 2.814894 5.069947 5.094557 7.478958 8.921948 4.070702 6.420456 2.850427 4.109202 6.391801 7.458358 2.867907 1.104342 9.567505 9.107509 4.543799 6.748790 2.378177 4.612685 6.714080 8.460644 3.883541 2.732825 3.186562 1.789936 1.786329 0.000000 9.021499 3.384168 2.659553 4.085944 8.435343 6.937558 5.102993 4.200696 2.798282 2.193004 6.421347 2.936862 6.295744 4.984625 4.991151 4.007934 8.829596 9.287010 1.101118 2.868399 7.209200 2.583946 7.013658 4.782621 5.957822 4.413418 8.494628 8.586656 9.936142 9.283275 10.342978 9.088548 0.000000 8.964344 2.621034 3.941601 4.495654 8.657469 7.204565 5.077395 4.654812 2.790811 2.158010 6.400111 3.557441 6.903163 5.743198 4.531417 3.431798 9.083839 9.688816 1.102552 3.500880 6.962748 3.739210 7.772001 5.854345 5.277405 3.469152 8.589678 9.040514 10.163588 9.644096 10.705023 9.689056 1.795686 0.000000 10.284994 2.653429 3.108550 3.685392 9.861573 8.349172 6.232656 5.563454 3.515961 2.185339 7.631278 4.211275 7.854501 6.548742 5.743799 4.483941 10.369466 10.718178 1.102996 2.797509 8.283942 4.027078 8.650110 6.429454 6.569992 4.463032 9.995023 10.221557 11.469281 10.598823 11.783999 10.600143 1.799386 1.791636 0.000000 0.990448 10.095836 10.378014 10.730393 2.024857 3.279265 5.108002 6.007422 7.972731 9.523593 3.676793 7.401866 4.541471 5.738956 5.943128 7.320623 2.630948 2.634431 10.173997 10.187505 3.200412 8.156264 4.777928 6.687168 5.668673 8.061959 2.943072 3.661957 2.499200 2.948781 2.501890 3.664728 9.983310 9.925967 11.265067 0.000000 9.340284 0.996833 3.722078 2.161639 9.238586 7.792490 5.401788 5.269474 2.906779 2.009314 6.767224 4.159676 7.691347 6.569729 4.460218 3.131498 10.184276 9.916400 3.217239 2.344946 7.161039 4.546713 8.663818 6.822144 5.018432 2.662707 9.946398 10.297367 11.207046 9.475014 10.965104 10.016758 4.102059 3.582959 3.359738 10.313093 0.000000 9.969070 4.356243 0.996102 2.399897 9.244197 7.769197 6.166485 5.082362 3.973594 3.323645 7.426790 3.855064 6.935979 5.598747 6.213939 5.275032 10.008936 9.547081 3.837994 1.962079 8.292018 3.162157 7.505189 5.149004 7.219224 5.714520 10.056611 9.682720 11.063346 9.262533 10.649852 9.173919 3.617668 4.907441 3.918304 10.913653 4.237678 0.000000 0.9082957 0.1417099 0.1339203 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= 227 227 227 227 227 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 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= 10425 LenP2D= 33437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.30D-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= 226 227 227 227 227 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -919.765590104447 -919.799575008745 -0.033984904298 -920.085845409246 -0.286270400501 -919.976127513298 0.109717895948 -920.205107294252 -0.228979780954 -920.218955382064 -0.013848087812 -920.219560121929 -0.000604739865 -920.219676636438 -0.000116514509 -920.219691285942 -0.000014649504 -920.219831812752 -0.000140526810 -920.219831530895 0.000000281857 -920.219832128136 -0.000000597242 -920.219832211624 -0.000000083488 -920.219832242901 -0.000000031277 -920.219832244988 -0.000000002087 -920.219832245041 -0.000000000052 -920.219832245099 -0.000000000059 -920.219832245044 0.000000000055 -920.219832245 18 9.170508910941e+02 -5.186724921501e+03 1.830783917055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397908431. IVT= 189962 IEndB= 189962 NGot= 2818572288 MDV= 2427319766 LenX= 2427319766 LenY= 2427263629 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. -6.39257309e-01 1.41251512e+00 -4.47618994e-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 0.021706725 -0.024977578 0.012218595 -0.010418585 -0.021157563 -0.000907782 -0.019876982 0.023429663 0.003602834 0.031430520 -0.020851649 -0.014762428 -0.034535773 0.011780704 -0.000889378 -0.005276622 -0.025126265 0.005108308 -0.007755328 -0.008943761 -0.001694478 0.007074815 0.009425810 0.002300749 -0.001474671 0.029157863 0.008222035 0.020089377 0.020565691 0.010217739 -0.014244276 -0.001487437 -0.004099079 0.013669819 -0.000541797 0.000664024 0.020395317 0.025552156 0.002860853 -0.016424653 0.013267929 -0.000573186 0.017854961 -0.011411244 -0.000881406 -0.015755621 -0.029657126 -0.008839613 0.008662153 0.006284827 0.002046809 0.001011452 0.000944021 -0.015465245 -0.009791232 0.009287192 0.000556616 -0.010110702 -0.010426801 0.012343196 -0.003985888 -0.003169293 0.001720374 0.002221944 0.004532399 0.000975087 -0.006384956 0.002786770 0.001103950 0.004227799 0.004402275 0.001007100 -0.003932081 -0.004117590 -0.000718692 0.006497715 -0.000427382 0.002457453 0.003324517 0.000057748 0.004488294 -0.000529462 0.006670350 -0.001656982 -0.005239749 -0.002938322 -0.004012869 0.005367356 -0.003091420 -0.001212444 -0.008307581 0.001372644 0.000542064 0.000889978 0.004971474 -0.002885208 -0.001564928 0.005019979 -0.002080818 -0.004097483 -0.003032092 0.002803042 0.006817924 -0.001216100 -0.002473328 -0.014390080 -0.004255204 -0.002355974 0.017036855 -0.002542984 -0.000093857 0.005817425 -0.000137886 -0.009636353 0.034535773 0.011209013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.247131826649 -920.247167164082 -0.000035337433 -920.247167049724 0.000000114358 -920.247167436578 -0.000000386854 -920.247167452728 -0.000000016150 -920.247167465458 -0.000000012730 -920.247167465873 -0.000000000414 -920.247167465938 -0.000000000066 -920.247167465975 -0.000000000036 -920.247167466 9 9.157633796075e+02 -5.144451491213e+03 1.810371342052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397908431. IVT= 189962 IEndB= 189962 NGot= 2818572288 MDV= 2427319766 LenX= 2427319766 LenY= 2427263629 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. (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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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 1.13236 0.85943 0.94356 0.92968 1.05655 1.03810 1.33954 0.30001 0.34324 0.53945 1.13235 0.85942 0.94408 0.92598 1.25456 1.06213 1.12383 0.46455 0.32711 0.36442 1.13236 0.85938 0.95296 0.89206 1.25050 1.06131 1.13710 0.48948 0.28411 0.35211 1.13254 0.85915 0.97671 0.85609 1.03372 1.20909 1.13092 0.34044 0.38947 0.30880 1.17451 0.81387 0.74310 0.52062 0.89595 0.71223 0.88239 0.14749 -0.00675 0.01454 1.17439 0.81390 0.75263 0.43155 0.89595 0.91225 0.77793 -0.18735 -0.21214 0.18994 1.17435 0.81378 0.75402 0.45199 0.92640 0.90512 0.77622 -0.11222 -0.26529 0.18634 1.17434 0.81379 0.75329 0.45410 0.92157 0.90765 0.78066 -0.12369 -0.26125 0.18099 1.17440 0.81386 0.75072 0.44175 0.87288 0.91825 0.79038 -0.16639 -0.17197 0.19786 1.17446 0.81383 0.73914 0.57273 0.86660 0.77121 0.87666 0.04013 0.03070 0.06431 1.17434 0.81387 0.74688 0.61236 0.91218 0.94703 0.76341 0.09987 0.28488 0.24148 1.17433 0.81385 0.74498 0.60451 0.91623 0.93341 0.77795 0.09553 0.26075 0.25051 1.17437 0.81399 0.74885 0.55061 0.93058 0.91076 0.77669 0.13512 0.12815 0.25133 1.17437 0.81396 0.74941 0.56929 0.92486 0.92039 0.77101 0.12640 0.17334 0.24736 1.17438 0.81397 0.75122 0.56544 0.92522 0.92280 0.76486 0.10726 0.16459 0.24243 1.17438 0.81399 0.74899 0.57510 0.93584 0.91433 0.76412 0.09976 0.15484 0.23582 1.17426 0.81427 0.72719 0.69043 0.89994 0.90735 0.90017 0.19245 0.20824 0.19355 1.17426 0.81427 0.72716 0.69047 0.90977 0.92835 0.86914 0.20329 0.25256 0.13846 1.17424 0.81428 0.72876 0.69119 0.93486 0.90995 0.86999 0.21700 0.18638 0.15718 1.17470 0.81382 0.80998 0.26814 0.74013 0.78470 0.89152 0.16703 0.08836 0.13726 0.51028 0.18571 0.51353 0.21581 0.51757 0.25539 0.51652 0.24684 0.51567 0.24112 0.51066 0.20939 0.50780 0.24153 0.51076 0.27020 0.51036 0.28921 0.50780 0.24138 0.51030 0.28928 0.51077 0.27071 0.50945 0.25714 0.50726 0.24898 0.50914 0.25901 0.48884 0.16916 0.47418 0.16228 0.47025 0.14284 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 -0.481914 -0.458429 -0.411359 -0.236922 0.102035 0.450951 0.389299 0.398560 0.378250 0.050220 -0.596307 -0.572048 -0.420454 -0.470392 -0.432154 -0.417172 -0.707854 -0.707732 -0.683820 0.124366 0.304012 0.270665 0.227042 0.236647 0.243208 0.279944 0.250665 0.219038 0.200431 0.250821 0.200413 0.218512 0.233415 0.243761 0.231851 0.341998 0.363543 0.386911 0.00000 -1.24355114e+00 1.18327697e+00 -4.31204364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1608 3.0076 -1.0960 4.4986 -101.0382 -109.7412 -121.1036 7.4561 -0.1151 -4.6892 9.5895 0.8865 -10.4760 7.4561 -0.1151 -4.6892 -172.8560 -16.9263 6.3673 22.8596 34.7574 -17.0303 7.6118 8.6817 -13.1956 -9.7691 -7822.4067 -948.9454 -684.7823 256.1185 -108.6867 -79.6755 39.2728 -137.5680 69.2177 -1499.1351 -1608.7095 -266.6341 -21.0462 -108.4067 46.5577 0 -920.2471675 5.641E-9 3.605E-5 7.129541,0.6590747,-7.7886156,5.543438,-0.0855655,-3.4862735 C01 [X(C16H18O4)] -1.2435511 1.183277 -0.4312044 @ -0.000012697 -0.000002474 0.000047883 -0.000043197 -0.000015651 -0.000047671 -0.000019094 0.000101565 -0.000006706 -0.000075284 0.000070726 0.000077523 0.000018208 0.000012785 -0.000076624 0.000025684 0.000054108 -0.000012229 -0.000029683 0.000008212 -0.000004545 -0.000009272 -0.000002294 0.000007792 -0.000118441 0.000049961 0.000011534 0.000144524 -0.000021103 0.000004407 0.000010439 -0.000019111 0.000018911 0.000002976 -0.000001040 -0.000013469 -0.000040712 -0.000038249 0.000012388 0.000033436 -0.000001761 0.000000945 0.000012850 -0.000005063 -0.000000515 -0.000003537 -0.000014451 0.000020016 -0.000013570 0.000002309 0.000018394 0.000017688 -0.000024730 0.000044350 -0.000023122 -0.000027912 -0.000058146 0.000100206 -0.000172872 -0.000069121 0.000002900 0.000003290 -0.000006808 -0.000001132 -0.000005877 0.000005233 0.000010855 0.000000053 -0.000006757 0.000000015 0.000001498 -0.000001524 -0.000000705 -0.000000550 0.000005022 0.000008906 -0.000001653 -0.000016849 0.000004031 0.000000067 -0.000004882 0.000003815 0.000006233 0.000000035 -0.000010699 -0.000002340 0.000007261 -0.000011210 0.000008994 -0.000009331 -0.000007652 0.000007470 -0.000011973 -0.000011456 0.000001614 0.000018937 -0.000004935 0.000016020 0.000013642 0.000000645 -0.000001438 0.000008087 0.000000066 0.000013734 0.000015344 0.000002280 0.000002493 -0.000026038 0.000029217 0.000005604 0.000030916 0.000007656 -0.000008166 0.000004568 256.16879999999986 AuxInfo=1/0/N:17,18,19,14,15,13,16,11,12,7,8,6,9,20,5,10,3,4,1,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:38OOOO1CC3C3C3C3CC3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;s7;;s2s9;s6s7;s8s9;s6;s8s13;s7;s9s15;s5;s5;s10;s3s4s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000158314 EM64L-G09RevD.01 2-Sep-2017 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:17,18,19,14,15,13,16,11,12,7,8,6,9,20,5,10,3,4,1,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:38OOOO1CC3C3C3C3CC3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;s7;;s2s9;s6s7;s8s9;s6;s8s13;s7;s9s15;s5;s5;s10;s3s4s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1145.inp" -scrdir="/scratch/" chk=000158314-Freq.chk nprocshared=12 mem=21GB #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 000158314 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| 0.000226 0.000053 0.048318 0.017733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.277212e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1498.0695837636 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:17,18,19,14,15,13,16,11,12,7,8,6,9,20,5,10,3,4,1,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:38OOOO1CC3C3C3C3CC3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;s7;;s2s9;s6s7;s8s9;s6;s8s13;s7;s9s15;s5;s5;s10;s3s4s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.115546 0.000000 9.416102 3.651539 0.000000 9.762218 2.710406 2.318864 0.000000 1.484765 8.991270 8.735558 9.380201 0.000000 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2.464028 2.843379 1.432969 2.571613 3.783207 2.447679 5.115222 4.277752 1.395845 0.000000 2.466278 9.814914 9.443807 10.350594 1.550021 2.539972 4.809591 5.152889 7.444178 8.933978 3.611251 6.541020 3.128287 4.422396 6.015395 7.206827 0.000000 2.465494 9.794310 9.185179 9.794714 1.550276 2.540973 4.816459 5.154860 7.449390 8.953565 3.618111 6.542925 3.123842 4.419472 6.026823 7.217496 2.562983 0.000000 9.196345 2.409491 2.888388 3.641713 8.771915 7.265678 5.167653 4.512627 2.557184 1.542192 6.552319 3.210133 6.806511 5.531291 4.748746 3.569771 9.275570 9.660382 0.000000 9.206741 2.412524 1.390116 1.253417 8.735431 7.217467 5.162677 4.417365 2.517244 1.545048 6.552126 3.065058 6.697037 5.388638 4.819821 3.655461 9.569235 9.261866 2.566837 0.000000 2.254086 6.925923 7.664957 7.791993 2.751257 2.149970 2.194352 3.481509 4.947057 6.471938 1.093491 4.677012 3.432878 3.928663 2.754075 4.143932 3.838411 3.848327 7.220251 7.261098 0.000000 7.208972 4.205384 2.445567 3.964168 6.444305 4.936752 3.473606 2.181457 2.171224 2.794208 4.667246 1.096368 4.121788 2.733922 3.928455 3.447581 7.038853 7.036157 3.151922 2.896063 5.627185 0.000000 4.178377 8.386007 7.092325 8.289985 2.760291 2.198006 3.934163 3.448983 5.896720 7.239889 3.434592 4.661014 1.096595 2.154296 5.366803 6.184212 2.989154 2.981402 7.629854 7.496838 4.335114 4.817094 0.000000 5.867994 6.519980 4.707697 6.205719 4.730042 3.459919 3.468181 2.187900 4.135351 5.200568 3.931936 2.740819 2.163982 1.096718 4.656950 4.919537 5.132497 5.127890 5.495434 5.295905 5.025342 2.506862 2.481395 0.000000 4.761236 4.783253 6.512107 6.145401 5.175754 4.127326 2.184437 3.465577 3.451227 4.734739 2.735972 3.928632 4.909294 4.655137 1.096523 2.163757 6.161996 6.178553 5.618353 5.734595 2.525741 5.024973 5.990459 5.612668 0.000000 7.110278 2.337010 4.962213 4.238210 7.238821 5.911106 3.461803 3.936415 2.174890 2.728163 4.679384 3.424821 6.187097 5.370933 2.174258 1.093477 8.136969 8.154888 3.722570 3.888074 4.862030 4.334499 7.263319 5.992369 2.511520 0.000000 2.679215 9.492044 9.402201 10.303242 2.185559 2.784306 4.648076 5.092802 7.208870 8.670672 3.536847 6.416938 3.461505 4.563415 5.724341 6.897690 1.103310 3.514814 8.899697 9.464913 3.677519 6.975335 3.544521 5.320746 5.817269 7.770439 0.000000 3.440087 9.911097 9.154352 10.277912 2.210403 2.812142 5.061037 5.090382 7.471376 8.898936 4.062436 6.416338 2.853666 4.110559 6.378412 7.445368 1.104281 2.867487 9.150393 9.438265 4.533358 6.749782 2.386893 4.616286 6.696085 8.440279 1.789966 0.000000 2.756615 10.858209 10.521040 11.386562 2.198264 3.504369 5.809763 6.223980 8.507738 10.011020 4.526284 7.625081 4.144947 5.480736 6.964839 8.206899 1.107445 2.785608 10.373613 10.637540 4.580694 8.127611 3.883674 6.163169 7.009088 9.106474 1.796581 1.786337 0.000000 2.677915 9.454478 8.955743 9.335115 2.185320 2.784605 4.658743 5.094655 7.216511 8.703362 3.547513 6.418684 3.453286 4.557088 5.743423 6.915229 3.514504 1.103309 9.567095 8.929985 3.694178 6.969153 3.532229 5.311709 5.845904 7.800943 4.344756 3.882379 3.782185 0.000000 2.755115 10.839401 10.291032 10.886285 2.198666 3.505285 5.815207 6.225794 8.512188 10.028360 4.531414 7.626887 4.142356 5.478998 6.974176 8.215839 2.786762 1.107566 10.717433 10.363394 4.588252 8.125686 3.878969 6.160194 7.022829 9.121884 3.782911 3.188509 2.550255 1.796433 0.000000 3.440138 9.891373 8.871332 9.681675 2.211550 2.814894 5.069947 5.094556 7.478957 8.921947 4.070702 6.420456 2.850426 4.109201 6.391801 7.458357 2.867907 1.104342 9.567505 9.107508 4.543799 6.748789 2.378177 4.612684 6.714080 8.460644 3.883541 2.732825 3.186562 1.789937 1.786330 0.000000 9.021498 3.384168 2.659553 4.085944 8.435343 6.937558 5.102993 4.200697 2.798282 2.193003 6.421347 2.936862 6.295744 4.984626 4.991151 4.007934 8.829596 9.287010 1.101118 2.868399 7.209200 2.583947 7.013658 4.782621 5.957823 4.413418 8.494628 8.586656 9.936142 9.283276 10.342978 9.088548 0.000000 8.964343 2.621035 3.941601 4.495655 8.657470 7.204565 5.077395 4.654813 2.790812 2.158010 6.400111 3.557441 6.903164 5.743198 4.531416 3.431799 9.083838 9.688816 1.102553 3.500880 6.962748 3.739211 7.772001 5.854345 5.277405 3.469152 8.589678 9.040513 10.163588 9.644096 10.705022 9.689055 1.795686 0.000000 10.284994 2.653429 3.108550 3.685392 9.861573 8.349172 6.232656 5.563454 3.515961 2.185339 7.631278 4.211275 7.854501 6.548742 5.743799 4.483941 10.369465 10.718178 1.102996 2.797509 8.283942 4.027078 8.650110 6.429454 6.569992 4.463031 9.995023 10.221557 11.469282 10.598823 11.783999 10.600143 1.799386 1.791637 0.000000 0.990449 10.095836 10.378014 10.730394 2.024858 3.279265 5.108002 6.007422 7.972731 9.523594 3.676793 7.401867 4.541472 5.738956 5.943129 7.320624 2.630949 2.634431 10.173997 10.187505 3.200413 8.156265 4.777928 6.687168 5.668673 8.061960 2.943073 3.661957 2.499201 2.948782 2.501889 3.664728 9.983310 9.925967 11.265067 0.000000 9.340283 0.996833 3.722078 2.161639 9.238586 7.792490 5.401788 5.269474 2.906779 2.009314 6.767224 4.159676 7.691347 6.569728 4.460218 3.131498 10.184276 9.916400 3.217238 2.344946 7.161038 4.546713 8.663819 6.822144 5.018432 2.662707 9.946398 10.297366 11.207047 9.475014 10.965104 10.016758 4.102058 3.582959 3.359737 10.313093 0.000000 9.969069 4.356244 0.996102 2.399897 9.244197 7.769197 6.166485 5.082362 3.973594 3.323645 7.426790 3.855063 6.935979 5.598746 6.213938 5.275033 10.008936 9.547081 3.837994 1.962080 8.292017 3.162157 7.505189 5.149004 7.219224 5.714520 10.056611 9.682720 11.063347 9.262533 10.649852 9.173918 3.617668 4.907441 3.918304 10.913654 4.237678 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:17,18,19,14,15,13,16,11,12,7,8,6,9,20,5,10,3,4,1,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:38OOOO1CC3C3C3C3CC3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;s7;;s2s9;s6s7;s8s9;s6;s8s13;s7;s9s15;s5;s5;s10;s3s4s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9082956 0.1417100 0.1339203 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= 10425 LenP2D= 33437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.30D-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= 226 226 226 227 227 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -919.814585630518 -919.824234047071 -0.009648416553 -920.104337074944 -0.280103027873 -919.898399574974 0.205937499971 -920.221982481979 -0.323582907005 -920.245672249576 -0.023689767597 -920.246939752903 -0.001267503327 -920.247101820542 -0.000162067639 -920.247112905304 -0.000011084762 -920.247198017434 -0.000085112129 -920.247196798053 0.000001219381 -920.247198689650 -0.000001891598 -920.247198774029 -0.000000084378 -920.247198809435 -0.000000035407 -920.247198824352 -0.000000014917 -920.247198824674 -0.000000000322 -920.247198824715 -0.000000000041 -920.247198824693 0.000000000022 -920.247198825 18 9.157631142890e+02 -5.144450603271e+03 1.810370706394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397908823. IVT= 190354 IEndB= 190354 NGot= 2818572288 MDV= 2427319374 LenX= 2427319374 LenY= 2427263237 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= 2818571668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729707. 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= 5.91D+02 1.28D+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= 1.49D+02 2.03D+00. 114 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 4.94D-01 7.29D-02. 114 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 2.58D-04 1.27D-03. 78 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 3.51D-08 1.60D-05. 9 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 4.39D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.71D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 545 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.283 -13.688 180.047 0.828 -8.806 120.759 488.508 -43.315 392.651 7.679 -39.907 200.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2562.900S Sat Sep 2 03:44:37 2017 -18.83228 -18.78703 -18.76340 -18.75981 -10.05290 -9.98914 -9.97039 -9.91921 -9.91438 -9.91243 -9.91212 -9.90676 -9.90572 -9.90474 -9.90288 -9.90114 -9.89578 -9.89279 -9.89272 -9.89215 -1.03934 -0.96223 -0.93423 -0.92990 -0.79486 -0.75855 -0.72539 -0.70860 -0.69085 -0.66166 -0.64667 -0.62936 -0.61683 -0.58104 -0.56210 -0.54610 -0.53679 -0.51456 -0.48658 -0.46945 -0.45153 -0.44505 -0.43556 -0.43212 -0.41047 -0.40160 -0.39998 -0.39223 -0.39169 -0.37269 -0.37177 -0.36396 -0.36226 -0.35620 -0.35299 -0.34832 -0.34440 -0.33989 -0.33381 -0.31743 -0.31624 -0.30259 -0.29643 -0.28997 -0.28471 -0.28157 -0.27297 -0.25725 -0.25050 -0.23013 -0.22474 -0.21451 -0.19126 -0.07249 -0.06567 -0.03750 -0.00827 0.01925 0.03968 0.04591 0.05637 0.09197 0.09352 0.10577 0.11039 0.11739 0.11816 0.11996 0.12254 0.12355 0.12512 0.13732 0.14824 0.15555 0.16469 0.16613 0.17473 0.17771 0.18168 0.18312 0.18757 0.18888 0.19806 0.20144 0.20951 0.21026 0.22582 0.22789 0.23703 0.25225 0.25491 0.26427 0.26869 0.27355 0.27998 0.28297 0.28619 0.29899 0.30139 0.30764 0.31799 0.32312 0.33403 0.33943 0.35242 0.35509 0.35663 0.36100 0.37294 0.37843 0.37883 0.38924 0.39116 0.39300 0.40056 0.40243 0.40600 0.41771 0.42466 0.43400 0.44205 0.44810 0.45213 0.45603 0.46857 0.48786 0.49833 0.50970 0.51371 0.53088 0.53992 0.54306 0.54910 0.57190 0.58040 0.58498 0.59737 0.60036 0.62236 0.62854 0.64204 0.65028 0.67534 0.68467 0.69756 0.71792 0.73464 0.76486 0.77470 0.78281 0.79858 0.81411 0.81794 0.83182 0.83672 0.84384 0.89231 0.89779 0.90443 0.91767 0.92660 0.93777 0.94382 0.95154 0.96654 0.97827 0.99099 1.00483 1.01824 1.06651 1.07015 1.08669 1.10149 1.10557 1.10619 1.11616 1.13227 1.13757 1.14995 1.18075 1.19591 1.21063 1.22871 1.23058 1.24040 1.25854 1.28010 1.29243 1.37685 1.42022 1.44226 1.48375 1.60164 1.69266 1.75811 1.77830 22.29160 22.42607 22.49099 22.55004 22.57438 22.59516 22.61491 22.61560 22.62820 22.63904 22.65403 22.70401 22.75160 22.77341 22.78691 22.81193 41.43347 41.51647 41.53744 41.55706 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 -0.481930 -0.458441 -0.411339 -0.236917 0.102204 0.450799 0.389222 0.398502 0.378311 0.050349 -0.596060 -0.572186 -0.420491 -0.470365 -0.432145 -0.417072 -0.707946 -0.707734 -0.683807 0.124284 0.303893 0.270727 0.227082 0.236643 0.243206 0.279900 0.250674 0.219044 0.200441 0.250803 0.200399 0.218515 0.233386 0.243735 0.231846 0.341995 0.363550 0.386921 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 -0.139935 -0.094891 -0.024418 -0.236917 0.102204 0.450799 0.389222 0.398502 0.378311 0.050349 -0.292166 -0.301459 -0.193408 -0.233721 -0.188939 -0.137171 -0.037787 -0.038017 0.025161 0.124284 0.00000 1.21893111e+00 -1.27813032e+00 1.13682724e-01 2.92283500e+02 -1.36880762e+01 1.80047122e+02 8.27750055e-01 -8.80608980e+00 1.20759439e+02 -7.5231 -3.8588 -0.0009 -0.0008 -0.0006 5.5223 22.3077 33.6204 46.9242 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 22.0933 33.5680 46.9068 74.5020 94.2320 114.0087 150.7537 185.5200 193.9615 210.0039 224.0240 226.8143 239.5808 257.4711 260.6961 268.6985 304.2095 310.2738 338.0360 359.1206 382.3238 391.4270 404.8784 420.4726 451.9316 464.4714 482.9225 483.7121 522.6453 530.0924 535.4996 566.5181 613.0286 616.7857 650.7020 686.0650 690.1701 726.5469 777.9532 793.3549 803.4828 824.2582 839.5999 848.6829 891.0445 908.8734 919.7837 920.6029 938.0640 945.1855 956.8363 969.6925 996.8011 1000.9835 1040.7338 1056.9959 1065.6732 1086.9068 1120.2080 1144.9152 1152.8102 1161.5169 1173.1391 1179.0966 1182.1679 1237.9471 1255.9188 1274.2804 1286.5008 1327.1811 1340.0555 1357.1054 1375.3368 1385.2340 1394.6443 1397.1483 1410.7195 1431.6113 1456.0438 1456.9252 1459.8046 1467.6548 1470.3574 1472.1984 1487.6116 1505.9122 1576.8533 1606.2667 1632.0098 1642.5441 2974.3286 2978.7478 3006.6313 3066.2902 3073.6962 3096.8354 3100.1356 3110.1547 3114.8532 3123.4948 3128.3236 3132.4316 3139.4371 3166.6476 3171.3321 3474.6981 3504.3677 3567.2882 4.6416 4.4954 4.5138 8.1557 5.4702 4.3899 4.7132 3.9733 2.8575 1.5358 1.2807 1.4595 3.5696 1.4789 1.0719 2.2167 3.7942 3.2519 2.8277 3.8233 3.9771 3.5787 3.0186 1.6377 3.4855 3.0169 3.7144 2.8102 6.5039 4.0422 3.7370 2.2833 2.1346 2.6973 5.6339 5.5338 3.5141 4.8721 4.7501 2.7634 3.7266 1.5133 2.9344 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