Gaussian 09 GINC-KIMIK2063 CBGUSER 000183691 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,14,15,13,11,7,8,9,12,10,6,4,5,3,2,1/CRV:1.3,2.3,4.3,6.3,10.3,11.3/rA:41OOCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s4s6;s5s6;s2s3;s4;s3;s6;s10;s12;s10;s11;s12;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s1;s13;s13;s13;s14;s14;s14;s15;s15;s2;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16499.inp" -scrdir="/scratch/" chk=000183691.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 000183691 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 5 28 9 37 4 5 9 11 7 10 18 8 19 7 8 12 20 21 22 23 24 25 26 13 15 16 27 14 17 29 30 31 32 33 34 35 36 38 39 40 41 1.4282 1.0004 1.4399 0.9876 1.565 1.5659 1.5478 1.5169 1.5414 1.5201 1.1238 1.5368 1.115 1.5402 1.5362 1.5196 1.1201 1.1068 1.1072 1.1077 1.107 1.1047 1.1056 1.4995 1.3354 1.3303 1.0938 1.4975 1.3352 1.0996 1.0985 1.098 1.0989 1.0983 1.0981 1.0791 1.0781 1.0804 1.0879 1.0784 1.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 5 9 4 4 4 5 5 9 3 3 3 7 7 10 1 1 1 3 3 8 7 7 7 8 8 12 4 4 4 6 6 21 5 5 5 6 6 23 2 2 2 3 3 25 4 4 13 3 3 16 6 6 14 10 10 10 29 29 30 12 12 12 32 32 33 10 10 35 11 11 38 12 12 40 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 28 37 5 9 11 9 11 11 7 10 18 10 18 18 3 8 19 8 19 19 8 12 20 12 20 20 6 21 22 21 22 22 6 23 24 23 24 24 3 25 26 25 26 26 13 15 15 16 27 27 14 17 17 29 30 31 30 31 31 32 33 34 33 34 34 35 36 36 38 39 39 40 41 41 110.785 109.8244 106.9234 111.4298 108.8576 110.4447 111.8902 107.3316 112.0818 113.7602 105.6265 109.8613 107.1796 107.9526 111.7801 108.3416 102.2762 113.0383 109.7823 111.109 110.0783 110.7284 108.0847 110.7478 107.9956 109.1194 111.1198 110.6115 109.6056 110.1764 109.8039 105.3653 111.1657 109.0236 110.2428 110.5084 110.7873 104.9237 111.6121 108.1664 102.7505 111.8447 112.2551 109.7773 114.8535 123.781 121.3257 125.8689 113.5952 120.5059 114.9481 122.9522 122.0996 110.6387 112.2485 112.5104 107.2284 106.859 107.0437 111.204 111.3706 112.523 107.5481 106.9192 106.9975 123.3612 124.2419 112.3927 123.1193 123.7995 113.0812 123.5603 123.7634 112.6758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 28 28 28 37 37 37 5 5 5 9 9 9 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 5 5 5 11 11 11 4 4 5 5 9 9 3 3 3 10 10 10 18 18 18 3 3 7 7 18 18 1 1 1 3 3 3 19 19 19 8 8 8 12 12 12 20 20 20 7 7 7 12 12 12 20 20 20 7 7 8 8 20 20 4 4 4 15 15 15 4 4 13 13 3 3 27 27 6 6 6 17 17 17 6 6 14 14 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 5 5 5 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 3 8 19 3 25 26 7 10 18 7 10 18 7 10 18 1 8 19 1 8 19 1 8 19 2 25 26 2 25 26 2 25 26 16 27 16 27 16 27 6 21 22 6 21 22 6 21 22 13 15 13 15 13 15 6 23 24 6 23 24 6 23 24 4 21 22 4 21 22 4 21 22 5 23 24 5 23 24 5 23 24 14 17 14 17 14 17 29 30 31 29 30 31 35 36 35 36 38 39 38 39 32 33 34 32 33 34 40 41 40 41 -59.5959 65.6056 -176.9791 -55.166 68.2849 -175.6513 -56.3375 178.2693 60.051 64.4367 -60.9565 -179.1749 -177.3839 57.2229 -60.9954 178.481 55.9222 -68.7484 57.0817 -65.4771 169.8523 -62.4177 175.0235 50.3529 -172.7237 65.9364 -57.9761 -54.035 -175.3748 60.7126 68.1837 -53.1562 -177.0687 137.103 -44.8956 19.1505 -162.8482 -102.1642 75.8371 58.763 -63.9418 -179.6941 -173.7307 63.5645 -52.1878 -56.6846 -179.3894 64.8583 -105.2777 76.9984 128.1566 -49.5673 11.5949 -166.1289 178.2074 56.1419 -58.5345 -57.3369 -179.4024 65.9212 66.6089 -55.4566 -170.133 -56.6503 66.3052 -178.0772 -179.4436 -56.488 59.1295 61.0852 -175.9593 -60.3417 55.6961 176.8954 -67.2494 178.478 -60.3228 55.5324 -62.0945 59.1047 174.9599 -119.6789 60.4045 117.9174 -61.9991 -0.8319 179.2515 -72.5863 47.1514 167.9706 105.199 -135.0632 -14.2441 178.9682 -0.2343 1.3861 -177.8164 179.0378 -0.9268 1.1637 -178.8009 -60.1049 59.8347 179.9738 119.8124 -120.248 -0.1089 179.9274 0.1873 0.0167 -179.7234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 246 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10597 LenP2D= 34890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.61D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00299 0.00359 0.00416 0.00484 0.00596 0.00616 0.00880 0.00938 0.01002 0.01442 0.01676 0.01739 0.01917 0.02145 0.02627 0.02925 0.02956 0.02997 0.03059 0.03086 0.03403 0.03663 0.03852 0.04587 0.04636 0.04803 0.04887 0.05186 0.05341 0.05534 0.05578 0.05794 0.05888 0.06153 0.07006 0.07106 0.07159 0.07225 0.07314 0.07345 0.08050 0.08124 0.08257 0.08634 0.10113 0.11190 0.11880 0.12276 0.14121 0.14356 0.14931 0.15362 0.15928 0.15964 0.15977 0.16001 0.16004 0.16009 0.16033 0.16044 0.16095 0.16154 0.16232 0.16338 0.17537 0.18216 0.19036 0.19636 0.21803 0.23399 0.24515 0.24971 0.25325 0.25521 0.26582 0.27104 0.27361 0.28483 0.28578 0.29140 0.30341 0.30634 0.31011 0.31338 0.31587 0.31991 0.32330 0.32652 0.32811 0.32881 0.32936 0.33064 0.33142 0.33268 0.33396 0.33714 0.33811 0.33890 0.33901 0.33925 0.34066 0.34669 0.35143 0.35955 0.36043 0.36151 0.36283 0.36448 0.37860 0.38239 0.42455 0.48098 0.50031 0.57416 0.58547 0.59270 RFO step: Lambda=-3.82589318D-09. 1 2 0.00020643 0.00000003 0.00000004 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.78140 1.89459 2.80572 1.87906 3.01422 2.96777 2.95392 2.89014 2.93681 2.90862 2.10177 2.91906 2.09613 2.91823 2.94075 2.89482 2.10845 2.09221 2.09069 2.08666 2.09435 2.08886 2.07977 2.87310 2.57249 2.56699 2.08297 2.87574 2.57125 2.09484 2.09110 2.08579 2.09170 2.09355 2.08478 2.07184 2.07066 2.07336 2.06931 2.07211 2.06860 1.86596 1.87901 1.85915 1.94600 1.90014 1.93091 1.97657 1.85249 1.96079 2.00826 1.81108 1.95409 1.85778 1.85594 1.98226 1.90276 1.82553 1.97662 1.87319 1.89531 1.90998 2.00181 1.87191 1.95346 1.85936 1.85934 1.95143 1.92934 1.88966 1.91797 1.91837 1.85437 1.96731 1.86128 1.92315 1.93886 1.91140 1.85833 1.94767 1.91408 1.81358 1.92403 1.95929 1.90188 2.01625 2.15379 2.11173 2.22990 1.98334 2.06922 2.01847 2.15615 2.10849 1.92328 1.94420 1.95575 1.85498 1.88519 1.89672 1.94754 1.93732 1.94388 1.86275 1.87995 1.88907 2.11438 2.14222 2.02623 2.10336 2.12202 2.05780 2.11321 2.14165 2.02832 -0.71132 1.51052 -2.74820 -1.06052 1.07665 3.10768 -0.97749 3.04220 1.02213 1.13066 -1.13283 3.13028 -3.11457 0.90513 -1.11495 -3.14118 0.95921 -1.13238 1.02420 -1.15859 3.03300 -1.05301 3.04737 0.95578 3.13942 1.00798 -1.11584 -1.07813 3.07361 0.94979 1.07269 -1.05875 3.10062 2.25643 -0.92728 0.19189 -2.99182 -1.92995 1.16952 1.02583 -1.11696 -3.14153 -2.96624 1.17416 -0.85042 -0.94514 -3.08793 1.17069 -1.79185 1.40654 2.22457 -0.86023 0.20235 -2.88245 3.06918 0.93709 -1.07299 -0.98896 -3.12106 1.15205 1.08994 -1.04215 -3.05223 -0.96712 1.18213 -3.06624 3.10421 -1.02973 1.00509 1.04325 -3.09069 -1.05587 0.94871 3.03648 -1.19887 -3.09546 -1.00769 1.04014 -1.06968 1.01809 3.06593 -3.01674 0.11186 1.07711 -2.07748 -0.94869 2.17991 -1.10366 0.95074 3.07986 1.98263 -2.24616 -0.11704 3.11336 0.00165 0.03155 -3.08015 3.13969 -0.00316 0.04203 -3.10082 -1.18061 0.89475 3.00097 1.97360 -2.23422 -0.12801 -3.13039 0.00634 -0.00244 3.13429 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 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0.00001 0.00003 0.00003 0.00003 -0.00004 0.00004 -0.00002 0.00004 -0.00002 0.00006 0.00005 0.00004 0.00002 0.00002 0.00000 0.00004 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00004 0.00001 0.00004 0.00006 0.00006 0.00011 0.00006 0.00005 0.00010 0.00006 0.00005 0.00010 0.00001 0.00000 0.00001 -0.00006 -0.00006 -0.00005 0.00000 -0.00001 0.00000 -0.00007 -0.00009 -0.00010 -0.00008 -0.00010 -0.00011 -0.00006 -0.00007 -0.00008 0.00000 0.00002 -0.00004 -0.00002 -0.00007 -0.00005 0.00029 0.00028 0.00026 0.00026 0.00025 0.00023 -0.00008 0.00001 -0.00004 0.00005 -0.00010 0.00002 -0.00003 0.00009 0.00018 0.00017 0.00017 0.00016 0.00016 0.00015 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00005 -0.00001 -0.00007 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00002 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00004 0.00002 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00005 -0.00003 0.00008 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00005 -0.00003 0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00006 0.00004 -0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00004 0.00006 -0.00002 -0.00021 -0.00020 -0.00021 -0.00009 -0.00010 -0.00010 -0.00007 -0.00001 -0.00005 -0.00009 -0.00003 -0.00007 -0.00008 -0.00002 -0.00006 0.00007 0.00005 0.00007 0.00007 0.00004 0.00006 0.00006 0.00004 0.00006 0.00009 0.00008 0.00013 0.00007 0.00006 0.00011 0.00009 0.00008 0.00013 0.00020 0.00015 0.00022 0.00016 0.00022 0.00017 -0.00002 -0.00005 -0.00006 -0.00001 -0.00004 -0.00005 -0.00004 -0.00008 -0.00008 -0.00014 -0.00018 -0.00013 -0.00017 -0.00010 -0.00013 0.00001 0.00002 0.00008 0.00004 0.00004 0.00010 0.00002 0.00003 0.00008 0.00010 0.00012 0.00013 0.00000 0.00001 0.00002 0.00010 0.00011 0.00012 -0.00011 -0.00013 -0.00014 -0.00007 -0.00010 -0.00011 -0.00009 -0.00011 -0.00012 -0.00012 -0.00010 -0.00021 -0.00018 -0.00022 -0.00019 0.00052 0.00050 0.00046 0.00055 0.00054 0.00049 -0.00006 0.00001 -0.00009 -0.00003 -0.00007 0.00001 -0.00001 0.00006 0.00005 0.00004 0.00005 0.00003 0.00001 0.00002 0.00003 0.00007 0.00005 0.00009 2.78142 1.89460 2.80567 1.87906 3.01414 2.96778 2.95394 2.89015 2.93681 2.90865 2.10177 2.91909 2.09613 2.91825 2.94069 2.89484 2.10846 2.09221 2.09069 2.08666 2.09435 2.08886 2.07978 2.87309 2.57249 2.56700 2.08298 2.87575 2.57125 2.09484 2.09112 2.08578 2.09170 2.09356 2.08477 2.07184 2.07066 2.07336 2.06931 2.07212 2.06860 1.86597 1.87904 1.85913 1.94602 1.90013 1.93089 1.97659 1.85249 1.96080 2.00831 1.81109 1.95401 1.85778 1.85594 1.98227 1.90277 1.82552 1.97662 1.87318 1.89530 1.91002 2.00177 1.87188 1.95353 1.85935 1.85930 1.95143 1.92933 1.88965 1.91800 1.91833 1.85438 1.96732 1.86125 1.92314 1.93886 1.91145 1.85830 1.94769 1.91409 1.81362 1.92401 1.95928 1.90186 2.01623 2.15380 2.11174 2.22992 1.98332 2.06922 2.01850 2.15618 2.10843 1.92332 1.94416 1.95575 1.85497 1.88522 1.89670 1.94752 1.93734 1.94389 1.86273 1.87996 1.88906 2.11438 2.14222 2.02623 2.10335 2.12200 2.05784 2.11317 2.14171 2.02830 -0.71154 1.51033 -2.74840 -1.06060 1.07654 3.10759 -0.97756 3.04219 1.02208 1.13057 -1.13287 3.13021 -3.11464 0.90511 -1.11501 -3.14111 0.95925 -1.13232 1.02427 -1.15855 3.03306 -1.05295 3.04741 0.95584 3.13951 1.00806 -1.11571 -1.07807 3.07367 0.94990 1.07278 -1.05867 3.10074 2.25663 -0.92713 0.19211 -2.99165 -1.92973 1.16969 1.02582 -1.11701 -3.14159 -2.96625 1.17411 -0.85047 -0.94518 -3.08800 1.17060 -1.79199 1.40636 2.22444 -0.86039 0.20225 -2.88258 3.06919 0.93711 -1.07291 -0.98893 -3.12101 1.15215 1.08996 -1.04213 -3.05215 -0.96702 1.18225 -3.06611 3.10420 -1.02972 1.00511 1.04334 -3.09058 -1.05575 0.94860 3.03635 -1.19901 -3.09554 -1.00779 1.04004 -1.06976 1.01798 3.06581 -3.01686 0.11176 1.07690 -2.07767 -0.94890 2.17972 -1.10314 0.95124 3.08032 1.98318 -2.24562 -0.11654 3.11330 0.00166 0.03146 -3.08018 3.13962 -0.00316 0.04201 -3.10076 -1.18056 0.89479 3.00101 1.97363 -2.23421 -0.12799 -3.13036 0.00641 -0.00238 3.13438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000995 0.000206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.961193e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 5 28 9 37 4 5 9 11 7 10 18 8 19 7 8 12 20 21 22 23 24 25 26 13 15 16 27 14 17 29 30 31 32 33 34 35 36 38 39 40 41 1.4719 1.0026 1.4847 0.9944 1.5951 1.5705 1.5631 1.5294 1.5541 1.5392 1.1122 1.5447 1.1092 1.5443 1.5562 1.5319 1.1157 1.1072 1.1063 1.1042 1.1083 1.1054 1.1006 1.5204 1.3613 1.3584 1.1023 1.5218 1.3606 1.1085 1.1066 1.1037 1.1069 1.1079 1.1032 1.0964 1.0957 1.0972 1.095 1.0965 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 5 9 4 4 4 5 5 9 3 3 3 7 7 10 1 1 1 3 3 8 7 7 7 8 8 12 4 4 4 6 6 21 5 5 5 6 6 23 2 2 2 3 3 25 4 4 13 3 3 16 6 6 14 10 10 10 29 29 30 12 12 12 32 32 33 10 10 35 11 11 38 12 12 40 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 28 37 5 9 11 9 11 11 7 10 18 10 18 18 3 8 19 8 19 19 8 12 20 12 20 20 6 21 22 21 22 22 6 23 24 23 24 24 3 25 26 25 26 26 13 15 15 16 27 27 14 17 17 29 30 31 30 31 31 32 33 34 33 34 34 35 36 36 38 39 39 40 41 41 106.9116 107.6595 106.5215 111.4977 108.8701 110.6329 113.2489 106.1399 112.3447 115.0651 103.7672 111.9609 106.4427 106.3376 113.575 109.02 104.5951 113.252 107.3257 108.5932 109.4335 114.6955 107.2525 111.9248 106.5333 106.5324 111.8085 110.543 108.2693 109.8916 109.9143 106.2478 112.7183 106.6434 110.1884 111.0882 109.5154 106.4747 111.5934 109.6686 103.9108 110.239 112.2591 108.9696 115.5224 123.4034 120.993 127.7637 113.637 118.5574 115.65 123.5384 120.8074 110.1957 111.3944 112.056 106.2827 108.0137 108.674 111.5857 111.0 111.3763 106.7277 107.7135 108.2355 121.1453 122.7399 116.0942 120.5137 121.5829 117.9033 121.0779 122.7074 116.2141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 28 28 28 37 37 37 5 5 5 9 9 9 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 5 5 5 11 11 11 4 4 5 5 9 9 3 3 3 10 10 10 18 18 18 3 3 7 7 18 18 1 1 1 3 3 3 19 19 19 8 8 8 12 12 12 20 20 20 7 7 7 12 12 12 20 20 20 7 7 8 8 20 20 4 4 4 15 15 15 4 4 13 13 3 3 27 27 6 6 6 17 17 17 6 6 14 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 3 8 19 3 25 26 7 10 18 7 10 18 7 10 18 1 8 19 1 8 19 1 8 19 2 25 26 2 25 26 2 25 26 16 27 16 27 16 27 6 21 22 6 21 22 6 21 22 13 15 13 15 13 15 6 23 24 6 23 24 6 23 24 4 21 22 4 21 22 4 21 22 5 23 24 5 23 24 5 23 24 14 17 14 17 14 17 29 30 31 29 30 31 35 36 35 36 38 39 38 39 32 33 34 32 33 34 40 41 40 -40.7558 86.5467 -157.46 -60.7632 61.6872 178.0571 -56.0063 174.3054 58.5635 64.7818 -64.9065 179.3515 -178.4516 51.8601 -63.8818 -179.9765 54.9584 -64.8808 58.6825 -66.3826 173.7782 -60.3332 174.6017 54.7624 179.8754 57.7528 -63.9331 -61.7726 176.1048 54.4189 61.4608 -60.6618 177.6523 129.2841 -53.1292 10.9947 -171.4185 -110.5782 67.0086 58.7758 -63.9969 -179.9964 -169.9531 67.2742 -48.7253 -54.1524 -176.9251 67.0754 -102.6654 80.5886 127.4586 -49.2875 11.594 -165.1521 175.8512 53.6911 -61.4777 -56.6633 -178.8234 66.0078 62.449 -59.711 -174.8799 -55.4118 67.7308 -175.6825 177.8579 -58.9994 57.5872 59.7737 -177.0837 -60.497 54.3572 173.9775 -68.6901 -177.357 -57.7366 59.5957 -61.288 58.3324 175.6647 -172.8463 6.4089 61.7138 -119.0309 -54.3557 124.8996 -63.2349 54.4732 176.4631 113.5963 -128.6955 -6.7056 178.3823 0.0946 1.8079 -176.4797 179.8908 -0.1812 2.4079 -177.6641 -67.6437 51.2656 171.9427 113.079 -128.0117 -7.3345 -179.3581 0.3632 -0.1397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,14,15,13,11,7,8,9,12,10,6,4,5,3,2,1/CRV:1.3,2.3,4.3,6.3,10.3,11.3/rA:41OOCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s4s6;s5s6;s2s3;s4;s3;s6;s10;s12;s10;s11;s12;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s1;s13;s13;s13;s14;s14;s14;s15;s15;s2;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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1.772347 0.000000 6.938056 6.286427 4.495306 3.544273 5.813634 5.912348 4.608744 6.507404 5.112787 2.188638 4.196505 7.101640 1.103750 8.374888 2.642856 5.206783 7.275521 3.627128 5.774744 5.866095 4.995478 4.423425 7.459325 6.896508 4.533269 5.717784 3.406853 6.992444 1.789940 1.795794 0.000000 4.847682 6.420712 5.460518 5.426134 4.307599 2.933261 4.385594 2.887038 5.878940 6.838078 6.809340 2.186404 7.847467 1.106879 7.384741 7.279093 3.203624 5.475226 4.524325 3.225448 4.616440 4.875610 2.278392 3.102784 6.796216 5.220177 7.636677 5.289353 7.668254 8.025228 8.841399 0.000000 5.461570 7.199778 5.635645 5.211478 4.591978 2.802774 4.224910 3.412641 6.421524 6.555446 6.861182 2.179796 7.297370 1.107858 7.288769 7.334503 3.281131 4.961611 4.437580 2.514358 4.804773 4.396475 2.964256 4.048431 7.235538 5.935286 7.621611 6.086325 6.885367 7.499626 8.311001 1.777196 0.000000 6.410818 7.724609 6.511805 6.065081 5.611228 3.530460 4.757711 4.158741 6.937036 7.290806 7.911475 2.180996 8.248275 1.103216 7.737346 8.543831 2.628298 6.091817 5.751893 3.732205 4.983670 4.863648 3.835819 4.360526 7.697852 6.201851 8.601321 6.826370 7.895738 8.615288 9.173043 1.784751 1.791465 0.000000 6.906326 5.552749 4.395771 3.556204 5.837185 5.635785 4.108680 6.191783 4.285266 2.144539 4.625155 6.572071 2.735932 8.033155 1.096371 5.918946 6.400239 4.271130 6.223177 6.028813 3.934946 4.017564 7.275981 6.199763 3.445172 4.599167 3.883973 6.682005 3.443559 3.576862 2.402764 8.445728 8.287427 8.713224 0.000000 5.759358 4.362345 3.465717 2.824731 4.732900 4.371075 2.918058 4.799300 3.002312 2.160381 4.235704 5.181062 3.526491 6.655340 1.095745 5.589804 4.973744 3.844807 5.362292 5.039347 2.364548 3.140052 5.899848 4.595868 2.359902 2.976198 3.869750 5.449749 4.134612 4.239755 3.738326 6.960233 7.085695 7.315150 1.859974 0.000000 2.975532 0.994357 2.691160 4.160504 3.359385 5.422538 5.033704 4.410455 2.022098 4.643239 2.529580 6.653324 5.532811 7.505766 4.887609 2.872477 7.260842 4.775983 4.129700 5.927984 4.860692 6.026103 5.099660 4.187691 2.388398 2.875531 2.931691 2.233893 6.374154 5.176514 6.094692 7.151795 7.799257 8.479227 5.626428 4.731464 0.000000 4.044315 4.257477 3.574262 4.546521 4.107283 6.309493 5.977116 5.642004 4.381672 4.858222 2.136004 7.822231 4.756839 8.516586 5.757133 1.097177 8.699461 4.394976 3.933978 6.192915 6.412769 6.691104 6.140520 6.099441 4.571580 5.409409 2.442842 4.187120 5.429664 3.805289 5.352263 8.358163 8.348445 9.603656 6.299049 6.240914 3.482500 0.000000 2.352956 3.603295 2.881779 4.109825 2.696880 5.149890 5.238348 4.212962 3.832476 4.989644 2.145324 6.581274 5.263563 7.057513 5.956455 1.095032 7.612335 3.930714 2.506280 5.045632 5.705945 6.101110 4.503313 4.734056 4.461006 4.640260 3.107748 2.770417 5.752920 4.497086 6.112147 6.761309 6.896662 8.156481 6.755998 6.209636 3.142570 1.878138 0.000000 6.949138 7.422761 6.301622 5.583227 5.942871 3.549650 4.038614 4.527504 6.391286 6.434377 7.784888 2.143364 7.557465 2.730951 6.497830 8.732876 1.096513 5.934611 6.335491 4.159644 3.879195 3.910145 4.772007 4.401790 6.876578 5.522458 8.219821 7.104947 7.290889 8.181529 8.289550 3.433432 3.572289 2.385822 7.348444 5.922614 8.241274 9.765682 8.617763 0.000000 6.233048 6.240171 5.006935 4.127728 5.071531 2.821025 2.601189 3.936929 5.017473 4.744061 6.438728 2.158531 5.946873 3.525015 4.671347 7.544902 1.094654 4.673949 5.555567 3.605243 2.258498 2.419642 4.589636 3.785145 5.309915 4.234913 6.704905 6.278396 5.806171 6.654793 6.593885 4.163400 4.219889 3.721517 5.498401 4.094823 6.993214 8.516516 7.630590 1.860381 0.000000 0.5711626 0.3622955 0.2745890 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= 212 212 212 212 213 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10560 LenP2D= 34664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.09D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 212 212 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -734.959897692918 -735.094768474182 -0.134870781264 -735.348998444944 -0.254229970762 -735.353945004961 -0.004946560017 -735.359063539520 -0.005118534559 -735.359676287383 -0.000612747863 -735.359695776675 -0.000019489293 -735.359698718247 -0.000002941571 -735.359710588910 -0.000011870663 -735.359711106116 -0.000000517206 -735.359710985945 0.000000120171 -735.359711307103 -0.000000321158 -735.359711310005 -0.000000002901 -735.359711310299 -0.000000000294 -735.359711310362 -0.000000000063 -735.359711310366 -0.000000000004 -735.359711310 16 7.323792742606e+02 -4.372569450626e+03 1.574610020890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 402653184 MDV= 117565109 LenX= 117565109 LenY= 117517144 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70412044e-01 1.01960616e+00 -2.68742119e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003046247 -0.036064900 -0.002053434 -0.004807790 -0.022766200 0.013984463 0.004614716 0.002985293 -0.007898389 0.004746538 0.006496058 -0.003267796 0.003913316 0.001755485 0.000605995 0.004196623 0.001528225 0.002724866 0.001634729 0.001061189 -0.001812088 -0.000212030 -0.000391404 -0.006373013 0.004705814 0.007512766 0.005981667 -0.003217721 -0.004305596 -0.019922211 0.011056971 0.016792090 0.012393288 -0.002155963 0.002761804 -0.020356177 -0.008049080 0.007951135 -0.002699737 0.010869145 0.001292202 -0.001477341 -0.000176017 0.005642715 0.020727492 -0.012853404 -0.025214383 -0.015580938 0.004426532 -0.001737516 0.018893866 -0.000418429 -0.000297267 0.007094937 0.002224492 0.007243147 0.004760989 0.000284317 -0.000515734 0.005535293 0.000866425 -0.000874292 -0.001640080 -0.000993324 -0.000181042 -0.000838964 -0.002282481 0.000616893 -0.001475198 -0.001118334 0.002171266 0.000716844 0.002529579 0.004816808 -0.002112590 -0.002593700 0.004466886 -0.000911310 -0.004820923 0.001148495 0.001091294 -0.000711042 0.006111975 -0.003284287 0.003704088 0.001545545 -0.004756118 -0.000333320 -0.003317028 -0.003808820 -0.002166045 0.003453885 0.003005673 -0.001557188 -0.003382106 -0.005022764 -0.002678835 0.004309321 -0.004217574 0.003813347 0.000226533 0.002681659 -0.008900395 0.010302378 -0.000683025 0.008974690 -0.007428466 0.006159384 -0.005116417 0.000793961 -0.002055008 -0.012974330 0.005854733 -0.002553347 0.007081262 -0.001617185 0.001582921 0.013389569 0.001977386 -0.000502614 -0.011849137 -0.002725054 0.007362191 0.036064900 0.007825613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -735.376868703421 -735.376874825048 -0.000006121627 -735.376874823226 0.000000001822 -735.376874834536 -0.000000011310 -735.376874835782 -0.000000001246 -735.376874835962 -0.000000000181 -735.376874835961 0.000000000002 -735.376874836003 -0.000000000043 -735.376874836 8 7.314890271817e+02 -4.329545669787e+03 1.553553299480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 402653184 MDV= 117565109 LenX= 117565109 LenY= 117517144 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= 23871 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 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 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13232 0.85948 0.93964 0.92368 1.30465 1.00921 1.13144 0.50564 0.31942 0.33638 1.13235 0.85948 0.94386 0.91546 1.07981 1.05509 1.30098 0.29568 0.34963 0.51886 1.17437 0.81384 0.72160 0.56844 0.86479 0.85380 0.85657 -0.03397 0.02989 -0.06241 1.17434 0.81391 0.71399 0.68835 0.86267 0.84088 0.91019 0.02449 0.00759 0.16092 1.17447 0.81393 0.73394 0.60799 0.87495 0.72159 0.93546 0.06813 0.03911 0.21399 1.17431 0.81401 0.72027 0.61501 0.86545 0.86266 0.89820 -0.00921 0.01884 0.13480 1.17427 0.81409 0.71868 0.68058 0.85061 0.91174 0.90126 0.09751 0.21706 0.17698 1.17429 0.81405 0.72132 0.65880 0.87124 0.87159 0.92035 0.12597 0.12727 0.24891 1.17441 0.81407 0.73562 0.68862 0.94095 0.73167 0.90637 0.26099 0.09164 0.12202 1.17450 0.81396 0.75579 0.40381 0.80235 0.81689 0.91556 0.01631 -0.02585 -0.13287 1.17446 0.81398 0.75432 0.48135 0.88752 0.86461 0.82782 0.07114 0.14416 0.13131 1.17451 0.81398 0.75944 0.37534 0.87972 0.80767 0.84595 -0.17601 0.05211 -0.02241 1.17422 0.81424 0.72453 0.74621 0.90683 0.91032 0.90722 0.21477 0.21262 0.23529 1.17421 0.81429 0.72347 0.74015 0.90325 0.91550 0.90774 0.20254 0.22551 0.22390 1.17439 0.81417 0.74524 0.63753 0.84766 0.85793 0.92253 0.28790 0.29236 0.15580 1.17445 0.81418 0.75252 0.64225 0.92921 0.86699 0.81221 0.21360 0.20172 0.20775 1.17440 0.81418 0.74473 0.64236 0.92827 0.83408 0.86515 0.25947 0.25907 0.21831 0.51445 0.28541 0.51811 0.26275 0.51194 0.29575 0.51497 0.28677 0.51296 0.25774 0.51405 0.24849 0.51367 0.25973 0.51597 0.24024 0.51825 0.24008 0.51560 0.24327 0.46602 0.18334 0.50722 0.26147 0.50914 0.24871 0.51065 0.26278 0.50874 0.25529 0.50868 0.27143 0.51062 0.26385 0.51308 0.26767 0.51502 0.26992 0.47976 0.16115 0.51315 0.27969 0.50624 0.21137 0.51305 0.27398 0.51640 0.25464 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.461854 -0.451198 0.213083 -0.197334 -0.183553 -0.094328 -0.542779 -0.533802 -0.466373 0.459545 -0.150673 0.489711 -0.846236 -0.830563 -0.735514 -0.614865 -0.740006 0.200134 0.219141 0.192309 0.198256 0.229298 0.237457 0.226599 0.243790 0.241672 0.241133 0.350644 0.231312 0.242144 0.226565 0.235978 0.219886 0.225536 0.219249 0.215054 0.359091 0.207162 0.282396 0.212967 0.228967 0.00000 -4.21117742e-01 1.08641953e+00 -9.60083913e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0704 2.7614 -0.2440 2.9716 -97.2609 -115.2421 -107.0411 -2.6143 -0.9236 -0.5236 9.2538 -8.7274 -0.5264 -2.6143 -0.9236 -0.5236 -20.8411 12.3472 0.0487 -16.2015 -18.3552 -3.9011 2.9001 9.3674 5.8732 -0.8896 -3205.8377 -1925.5223 -784.6147 -1.4370 17.7878 -53.6272 -143.4513 10.6987 -83.7788 -845.8731 -698.8141 -464.5297 -12.5608 8.1090 -11.8807 0 -735.3768748 3.237E-9 8.218E-6 6.879976,-6.4886172,-0.3913587,-1.943664,-0.6866935,-0.3892788 C01 [X(C15H24O2)] -0.4211177 1.0864195 -0.0960084 @ -0.000012800 -0.000001927 -0.000012557 -0.000007059 0.000011036 -0.000009716 0.000000942 0.000018211 -0.000005059 0.000001346 -0.000016327 -0.000001996 -0.000005804 0.000006089 -0.000003084 -0.000007297 -0.000034011 0.000001243 -0.000002073 0.000004644 0.000009379 0.000005611 0.000023645 -0.000003320 -0.000005205 -0.000015820 0.000000762 0.000004986 0.000011140 0.000005409 -0.000000840 0.000010097 -0.000001822 -0.000002662 -0.000002528 -0.000000147 0.000014707 0.000012221 0.000010507 0.000004642 -0.000008041 0.000004754 0.000002150 -0.000003504 0.000009376 -0.000008251 0.000010612 -0.000014028 0.000000506 -0.000013180 0.000002154 0.000003836 0.000006024 0.000001491 -0.000001584 0.000006003 -0.000004528 0.000001857 0.000001429 0.000000207 0.000001101 -0.000005451 0.000002007 0.000006595 -0.000005248 0.000003296 -0.000005522 -0.000005823 -0.000005135 -0.000004827 -0.000011120 -0.000006095 -0.000001028 0.000001149 -0.000001607 -0.000002272 -0.000002091 -0.000002241 0.000000661 0.000010793 0.000000879 -0.000008142 -0.000001278 -0.000005508 0.000008408 0.000006001 0.000006315 0.000003323 0.000009717 0.000005510 0.000010680 0.000009737 0.000008312 -0.000007233 -0.000010423 -0.000004151 0.000001285 -0.000007920 -0.000002215 -0.000000785 -0.000013995 -0.000000400 0.000009536 0.000002013 0.000007614 0.000004964 -0.000004049 0.000004331 -0.000006820 0.000002696 -0.000006079 -0.000003820 0.000018002 -0.000002838 -0.000005743 0.000012228 -0.000003306 0.000004610 -0.000017336 0.000002817 0.000008020 -0.000013416 0.000009470 212.15929999999992 AuxInfo=1/0/N:16,17,14,15,13,11,7,8,9,12,10,6,4,5,3,2,1/CRV:1.3,2.3,4.3,6.3,10.3,11.3/rA:41OOCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s4s6;s5s6;s2s3;s4;s3;s6;s10;s12;s10;s11;s12;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s1;s13;s13;s13;s14;s14;s14;s15;s15;s2;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000183691 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,14,15,13,11,7,8,9,12,10,6,4,5,3,2,1/CRV:1.3,2.3,4.3,6.3,10.3,11.3/rA:41OOCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s4s6;s5s6;s2s3;s4;s3;s6;s10;s12;s10;s11;s12;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s1;s13;s13;s13;s14;s14;s14;s15;s15;s2;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17910.inp" -scrdir="/scratch/" chk=000183691-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183691 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000354 0.000098 0.137697 0.027029 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.534491e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1309.1264980313 218 504 218 65 65 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,14,15,13,11,7,8,9,12,10,6,4,5,3,2,1/CRV:1.3,2.3,4.3,6.3,10.3,11.3/rA:41OOCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s4s6;s5s6;s2s3;s4;s3;s6;s10;s12;s10;s11;s12;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s1;s13;s13;s13;s14;s14;s14;s15;s15;s2;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.741200 0.000000 2.545919 2.521122 0.000000 3.887217 3.932440 1.595056 0.000000 1.471851 3.039404 1.570475 2.536791 0.000000 3.856637 4.836136 3.084635 2.565760 2.581568 0.000000 4.353745 4.518716 2.616149 1.554094 2.973727 1.544261 0.000000 2.456490 3.789128 2.601512 2.966102 1.544699 1.556176 2.530917 0.000000 3.041747 1.484724 1.563147 2.610564 2.576804 3.789753 3.163944 3.154305 0.000000 5.169730 4.567955 2.644511 1.539176 3.955332 3.928396 2.563861 4.449841 3.208021 0.000000 3.090497 2.924195 1.529398 2.541894 2.588749 4.468560 3.937595 3.963625 2.472169 3.010534 0.000000 5.012582 5.936306 4.523043 3.957140 3.939436 1.531874 2.589994 2.559012 4.946762 5.143966 5.964040 0.000000 6.001767 5.671239 3.616100 2.587893 4.818180 4.938202 3.750783 5.517773 4.467191 1.520382 3.436561 6.199067 0.000000 5.361694 6.799152 5.502917 5.145454 4.537349 2.584695 3.963774 3.125886 6.030883 6.464108 6.868836 1.521777 7.405200 0.000000 5.903395 4.713834 3.410202 2.555240 4.797810 4.586472 3.076998 5.097904 3.348191 1.361305 3.878780 5.573231 2.509228 7.016661 0.000000 3.019929 3.477341 2.594006 3.709695 3.013407 5.278895 5.044710 4.549617 3.515380 4.289510 1.358393 6.776232 4.456924 7.457703 5.221578 0.000000 6.052374 6.483987 5.232666 4.488028 4.960943 2.549738 2.944509 3.628463 5.385827 5.371897 6.704743 1.360645 6.515050 2.507606 5.501920 7.678480 0.000000 4.037352 4.667132 2.150713 1.112208 2.656408 2.714505 2.151912 3.212363 3.513075 2.137560 2.725434 4.149734 2.537368 5.134620 3.397517 3.613814 4.870271 0.000000 2.054147 3.994363 2.175851 2.761912 1.109225 2.831356 3.347891 2.170049 3.514484 4.167269 2.766111 4.225117 4.713481 4.651815 5.234889 2.918785 5.367145 2.408880 0.000000 4.105979 5.483676 3.421905 2.772038 2.795012 1.115746 2.156769 2.157493 4.474636 4.131211 4.566112 2.136410 4.825847 2.757967 5.034618 5.218964 3.253341 2.451216 2.586305 0.000000 4.591457 4.212318 2.899593 2.201943 3.404898 2.184940 1.107151 2.833175 2.854809 2.882798 4.290784 2.843749 4.294581 4.301431 2.909016 5.478525 2.837388 3.085020 4.050893 3.083177 0.000000 5.397732 5.556927 3.559024 2.171909 3.972872 2.184629 1.106344 3.496849 4.146630 2.701117 4.710764 2.833074 3.656278 4.223259 3.149725 5.836443 2.896378 2.505600 4.161661 2.489427 1.770652 0.000000 2.605892 4.509848 3.522611 3.949958 2.140662 2.208508 3.500537 1.104210 4.123807 5.470165 4.723800 2.809942 6.429068 2.791183 6.184928 5.059593 4.040850 3.991871 2.450958 2.491152 3.858011 4.353979 0.000000 2.725600 3.381299 2.903697 3.422734 2.189978 2.191406 2.839170 1.108280 2.862923 4.742176 4.334593 2.801798 5.999848 3.475947 5.113113 5.014335 3.570192 3.955187 3.093219 3.082000 2.693498 3.852926 1.772476 0.000000 4.074914 2.128621 2.204709 2.834934 3.538649 4.488787 3.519466 4.123297 1.105374 2.854621 2.713117 5.617140 4.098584 6.839839 2.663333 3.895358 5.867497 3.820120 4.354818 5.152276 3.111827 4.319264 5.146981 3.837360 0.000000 3.327977 2.049716 2.226657 2.913504 2.806033 3.384639 2.883891 2.801914 1.100568 3.644014 3.459900 4.274685 5.058085 5.385728 3.609597 4.476755 4.582216 3.878858 3.842826 4.277394 2.294510 3.884073 3.778321 2.200713 1.795554 0.000000 4.143693 3.404063 2.214915 2.766773 3.563405 5.085107 4.244708 4.799132 2.806782 2.620411 1.102262 6.549800 2.869964 7.600747 3.338688 2.119376 7.127359 3.062177 3.754164 5.214403 4.512328 4.863559 5.659015 5.086850 2.589955 3.832579 0.000000 1.002575 1.871495 2.572935 4.056786 2.007491 4.237106 4.512146 2.832472 2.524225 5.180620 3.127200 5.332589 6.150025 5.828441 5.708539 3.218489 6.211160 4.446804 2.854511 4.692394 4.519231 5.603339 3.173060 2.721324 3.541883 2.811578 4.055211 0.000000 6.404090 6.438545 4.158357 2.880246 5.105083 4.819668 3.768423 5.636099 5.177445 2.168899 4.156963 5.973962 1.108542 7.105327 3.193319 5.078619 6.298436 2.516487 4.836072 4.520841 4.493467 3.423097 6.460994 6.243423 4.949815 5.638561 3.790487 6.687350 0.000000 5.614515 5.475485 3.454760 2.832199 4.584596 5.214772 4.239846 5.550658 4.479552 2.182540 2.860272 6.609265 1.106565 7.688425 3.288982 3.644363 7.112299 2.567447 4.351156 5.001134 4.852987 4.346305 6.379629 6.112438 4.217663 5.239802 2.320666 5.821093 1.772347 0.000000 6.938056 6.286427 4.495306 3.544273 5.813633 5.912347 4.608744 6.507405 5.112787 2.188638 4.196505 7.101639 1.103750 8.374888 2.642855 5.206782 7.275521 3.627128 5.774744 5.866094 4.995478 4.423425 7.459325 6.896508 4.533270 5.717785 3.406853 6.992444 1.789939 1.795793 0.000000 4.847682 6.420712 5.460517 5.426134 4.307598 2.933261 4.385594 2.887037 5.878940 6.838077 6.809340 2.186404 7.847467 1.106878 7.384741 7.279093 3.203624 5.475226 4.524325 3.225448 4.616439 4.875609 2.278393 3.102785 6.796216 5.220178 7.636677 5.289354 7.668253 8.025228 8.841399 0.000000 5.461569 7.199777 5.635645 5.211478 4.591978 2.802774 4.224910 3.412641 6.421524 6.555446 6.861181 2.179796 7.297370 1.107858 7.288769 7.334503 3.281131 4.961611 4.437580 2.514358 4.804772 4.396475 2.964256 4.048431 7.235537 5.935286 7.621611 6.086325 6.885367 7.499626 8.311001 1.777195 0.000000 6.410818 7.724609 6.511805 6.065081 5.611228 3.530460 4.757712 4.158740 6.937037 7.290805 7.911475 2.180996 8.248275 1.103215 7.737346 8.543831 2.628297 6.091816 5.751893 3.732205 4.983669 4.863647 3.835820 4.360526 7.697852 6.201851 8.601321 6.826370 7.895737 8.615288 9.173042 1.784752 1.791465 0.000000 6.906326 5.552749 4.395771 3.556204 5.837185 5.635785 4.108680 6.191784 4.285266 2.144539 4.625155 6.572070 2.735933 8.033155 1.096370 5.918946 6.400239 4.271131 6.223178 6.028813 3.934947 4.017564 7.275982 6.199763 3.445172 4.599168 3.883974 6.682005 3.443558 3.576862 2.402765 8.445728 8.287427 8.713224 0.000000 5.759358 4.362345 3.465717 2.824731 4.732899 4.371075 2.918058 4.799300 3.002312 2.160381 4.235704 5.181062 3.526492 6.655340 1.095746 5.589804 4.973744 3.844808 5.362292 5.039346 2.364548 3.140052 5.899848 4.595868 2.359901 2.976198 3.869750 5.449750 4.134612 4.239755 3.738326 6.960233 7.085695 7.315150 1.859974 0.000000 2.975532 0.994357 2.691160 4.160504 3.359385 5.422537 5.033704 4.410455 2.022097 4.643239 2.529580 6.653324 5.532811 7.505766 4.887609 2.872478 7.260841 4.775983 4.129699 5.927984 4.860691 6.026102 5.099659 4.187691 2.388398 2.875530 2.931692 2.233893 6.374154 5.176514 6.094692 7.151795 7.799256 8.479227 5.626428 4.731464 0.000000 4.044316 4.257477 3.574263 4.546522 4.107283 6.309493 5.977116 5.642004 4.381673 4.858222 2.136005 7.822231 4.756840 8.516587 5.757133 1.097178 8.699461 4.394977 3.933978 6.192915 6.412769 6.691105 6.140520 6.099441 4.571581 5.409410 2.442842 4.187120 5.429664 3.805290 5.352263 8.358163 8.348445 9.603656 6.299050 6.240915 3.482501 0.000000 2.352956 3.603295 2.881779 4.109826 2.696880 5.149890 5.238348 4.212962 3.832476 4.989643 2.145323 6.581274 5.263563 7.057513 5.956455 1.095032 7.612334 3.930714 2.506280 5.045632 5.705944 6.101110 4.503313 4.734056 4.461006 4.640260 3.107747 2.770416 5.752920 4.497086 6.112147 6.761308 6.896662 8.156481 6.755999 6.209636 3.142570 1.878138 0.000000 6.949138 7.422761 6.301622 5.583227 5.942871 3.549650 4.038614 4.527504 6.391287 6.434377 7.784888 2.143365 7.557465 2.730951 6.497830 8.732876 1.096513 5.934611 6.335492 4.159644 3.879195 3.910145 4.772007 4.401790 6.876578 5.522459 8.219821 7.104947 7.290889 8.181529 8.289549 3.433432 3.572289 2.385822 7.348444 5.922614 8.241273 9.765682 8.617763 0.000000 6.233047 6.240171 5.006935 4.127727 5.071530 2.821025 2.601190 3.936929 5.017473 4.744061 6.438728 2.158530 5.946873 3.525015 4.671348 7.544902 1.094654 4.673949 5.555567 3.605243 2.258498 2.419642 4.589636 3.785145 5.309915 4.234914 6.704905 6.278396 5.806171 6.654793 6.593885 4.163399 4.219888 3.721516 5.498401 4.094824 6.993214 8.516517 7.630590 1.860381 0.000000 C15H24O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,14,15,13,11,7,8,9,12,10,6,4,5,3,2,1/CRV:1.3,2.3,4.3,6.3,10.3,11.3/rA:41OOCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s4s6;s5s6;s2s3;s4;s3;s6;s10;s12;s10;s11;s12;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s1;s13;s13;s13;s14;s14;s14;s15;s15;s2;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5711626 0.3622955 0.2745890 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= 11325 NPrTT= 56374 LenC2= 10560 LenP2D= 34664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.09D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -735.006675713954 -735.128527001039 -0.121851287085 -735.359610709086 -0.231083708047 -735.367225501481 -0.007614792395 -735.375318339915 -0.008092838435 -735.376466721890 -0.001148381975 -735.376489781549 -0.000023059659 -735.376493168984 -0.000003387435 -735.376644722452 -0.000151553468 -735.376645165352 -0.000000442900 -735.376645295218 -0.000000129867 -735.376645801767 -0.000000506549 -735.376645808580 -0.000000006813 -735.376645809600 -0.000000001020 -735.376645809704 -0.000000000104 -735.376645809740 -0.000000000036 -735.376645809720 0.000000000020 -735.376645810 17 7.314901852913e+02 -4.329547139331e+03 1.553553810198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 402653184 MDV= 117564741 LenX= 117564741 LenY= 117516776 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= 23871 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187734. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 2.03D+02 4.22D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 3.25D+01 1.34D+00. 123 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 8.37D-02 1.84D-02. 123 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 2.37D-05 3.39D-04. 58 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 1.19D-09 2.44D-06. 3 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 6.58D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 553 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.715 5.381 169.316 11.123 20.587 146.131 250.335 19.785 293.047 23.533 59.450 288.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3401.900S 2017-10-15T03:51:04.000+02:00 -18.77591 -18.73244 -9.95051 -9.94438 -9.92815 -9.92088 -9.91847 -9.91105 -9.91052 -9.90806 -9.89681 -9.89671 -9.89561 -9.89190 -9.88929 -9.88744 -9.88134 -0.94203 -0.90282 -0.77932 -0.74234 -0.72271 -0.69468 -0.66197 -0.65966 -0.62369 -0.61802 -0.60942 -0.56554 -0.55667 -0.52283 -0.49913 -0.47620 -0.46547 -0.46044 -0.43581 -0.42102 -0.41474 -0.40916 -0.40403 -0.39618 -0.39385 -0.38026 -0.37717 -0.36667 -0.36363 -0.36141 -0.34260 -0.33985 -0.33328 -0.32385 -0.31953 -0.31519 -0.30652 -0.30362 -0.30162 -0.29253 -0.28078 -0.27622 -0.25920 -0.24015 -0.22608 -0.21919 -0.21307 -0.19589 -0.03618 -0.03021 -0.01508 0.03262 0.07311 0.07586 0.08166 0.09243 0.09886 0.10275 0.10829 0.11417 0.11773 0.11941 0.12690 0.12735 0.13786 0.14038 0.14615 0.14978 0.15397 0.16135 0.16267 0.16416 0.16850 0.17433 0.17960 0.18324 0.18812 0.19199 0.19774 0.20748 0.20904 0.21642 0.21964 0.22253 0.23261 0.24250 0.24791 0.25371 0.26337 0.27009 0.27887 0.28372 0.29314 0.29761 0.30377 0.30853 0.32530 0.33136 0.33942 0.34518 0.35254 0.35816 0.36313 0.37196 0.37489 0.37834 0.39070 0.39691 0.41417 0.42576 0.43412 0.43784 0.44776 0.45505 0.46592 0.47641 0.48874 0.49658 0.50451 0.51681 0.52398 0.53848 0.54538 0.54905 0.55284 0.56450 0.57600 0.58605 0.60242 0.63006 0.64034 0.64936 0.67620 0.67917 0.69397 0.74031 0.75930 0.78238 0.82543 0.84665 0.86374 0.87914 0.88157 0.89649 0.91251 0.93002 0.93105 0.94353 0.96454 0.96818 0.98733 0.99220 1.01292 1.03447 1.04117 1.06088 1.06545 1.07620 1.08188 1.08944 1.09923 1.11305 1.12558 1.13632 1.14876 1.16370 1.17881 1.19241 1.19712 1.21244 1.22940 1.24790 1.24917 1.26355 1.29408 1.30983 1.32708 1.34904 1.41104 1.48891 1.53636 1.56039 1.70938 1.78333 22.37729 22.46446 22.49750 22.55358 22.60349 22.61487 22.62143 22.63055 22.67100 22.68911 22.69728 22.70501 22.72025 22.73492 22.75326 41.49629 41.57573 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.461924 -0.451230 0.213617 -0.196906 -0.183374 -0.094000 -0.542571 -0.534331 -0.466678 0.459256 -0.150602 0.489745 -0.846260 -0.830466 -0.735413 -0.614849 -0.740003 0.199963 0.219111 0.192161 0.198085 0.229256 0.237493 0.226656 0.243807 0.241649 0.241108 0.350627 0.231304 0.242146 0.226579 0.235936 0.219836 0.225512 0.219210 0.215027 0.359089 0.207145 0.282364 0.212983 0.228943 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 O O C C C C C C C C C C C C C C C -0.111297 -0.092141 0.213617 0.003057 0.035737 0.098161 -0.115231 -0.070182 0.018777 0.459256 0.090506 0.489745 -0.146231 -0.149183 -0.301176 -0.125340 -0.298076 0.00000 -3.78578504e-01 1.06524412e+00 -2.98272640e-01 1.77714809e+02 5.38105338e+00 1.69316498e+02 1.11227783e+01 2.05866470e+01 1.46130657e+02 -22.7056 -14.7127 -4.7529 -0.0010 -0.0006 -0.0006 27.9150 49.6788 66.5597 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6810 49.6722 66.5047 89.2337 104.1210 123.9496 138.8060 150.5922 165.0649 181.5168 200.5440 214.4757 243.1366 253.3480 277.4243 284.9455 292.1929 308.6915 339.8118 370.4023 375.7068 406.0889 414.3100 449.9096 462.8421 471.9342 503.3416 525.9621 553.7922 574.0519 617.4790 657.2363 688.5983 704.4355 725.3748 730.6511 817.6708 852.7586 886.1356 897.8092 907.1298 924.6847 926.8406 939.4182 949.0904 952.6024 962.4321 982.9059 991.6064 1003.4279 1004.3307 1013.8015 1028.2536 1029.6542 1046.9888 1047.5747 1072.8718 1097.5947 1112.2602 1117.0165 1135.2029 1145.8334 1205.1361 1236.1176 1238.1203 1252.9020 1263.7628 1276.7470 1286.0397 1302.9639 1307.4407 1324.3628 1330.5365 1337.0471 1350.7440 1353.7835 1360.6515 1392.9019 1393.3549 1414.6720 1416.8915 1426.1370 1430.2821 1458.6004 1460.7493 1468.1155 1473.4771 1477.7961 1479.0527 1493.2162 1637.4342 1660.5694 1662.5479 2910.8274 2949.6085 2963.2832 2966.3448 2980.3639 2987.8537 2993.7063 3008.6581 3037.1964 3040.1041 3046.3908 3061.7849 3065.7065 3084.2436 3085.7798 3091.4482 3092.0339 3096.9329 3097.4738 3188.5369 3195.6777 3201.9608 3338.2877 3510.5499 2.6024 4.1449 2.9328 3.2211 3.2504 2.9478 3.1338 1.4814 1.8442 2.0283 1.7179 3.0212 3.2384 4.0049 3.3612 3.4226 2.0523 2.7979 1.9612 3.1771 1.5988 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