Gaussian 09 GINC-KIMIK2024 CBGUSER 000224503 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 261.6222999999998 0 1 AuxInfo=1/0/N:6,8,7,10,17,15,9,11,16,19,18,13,14,12,1,3,5,4,2/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:37ClONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s8;s2s10;s3s4;s12;s5s13;s13;s14;s15;s1s16s17;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s15;s16;s17;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24054.inp" -scrdir="/scratch/" chk=000224503.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224503 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 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 (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 1 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 17 19 18 11 36 9 12 30 12 19 14 19 7 8 20 21 9 22 23 10 24 25 26 27 11 28 29 31 32 13 14 15 16 17 33 18 34 18 35 37 1.7255 1.4441 0.9743 1.4883 1.3745 1.0129 1.369 1.3783 1.3892 1.3431 1.5347 1.5346 1.1086 1.1083 1.5333 1.1087 1.1078 1.5311 1.1077 1.1078 1.1153 1.1181 1.5293 1.1092 1.1094 1.1037 1.1039 1.4567 1.4283 1.4219 1.4315 1.3752 1.0905 1.3708 1.0931 1.4217 1.0893 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 9 12 12 14 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 3 3 3 7 7 26 8 8 8 11 11 28 2 2 2 10 10 31 3 3 4 12 12 14 5 5 13 13 13 17 14 14 18 15 15 18 1 1 16 4 4 5 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 36 12 30 30 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 10 31 32 31 32 32 4 13 13 14 15 15 13 16 16 17 33 33 18 34 34 18 35 35 16 17 17 5 37 37 110.1992 121.8032 117.997 120.1654 117.4573 117.2798 111.2975 109.9999 110.0461 109.7901 109.8349 105.7227 110.3443 109.7477 109.6768 110.2153 110.6175 106.1535 111.0289 109.9061 109.8554 109.9558 109.9688 106.0034 110.0936 109.0758 109.2736 111.3448 110.9764 105.9703 111.4202 111.0178 111.0187 109.168 109.094 104.8987 104.0503 108.9298 108.7265 112.4659 112.4745 109.9318 117.9542 120.9029 121.1428 116.1267 124.7218 119.1515 121.8253 118.4939 119.6809 120.9054 119.374 119.7207 118.5435 118.6639 122.7926 118.9561 121.5466 119.4973 119.5909 117.6464 122.7626 126.1676 115.6401 118.1922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 12 12 12 30 30 30 9 9 30 30 19 19 12 12 19 19 14 14 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 8 8 8 28 28 28 29 29 29 3 3 4 4 12 12 15 15 12 12 14 14 5 5 13 13 13 13 33 33 14 14 34 34 15 15 35 35 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 19 19 14 14 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 31 32 7 26 27 7 26 27 4 13 4 13 3 13 5 37 13 16 4 37 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 3 26 27 3 26 27 3 26 27 11 28 29 11 28 29 11 28 29 2 31 32 2 31 32 2 31 32 14 15 14 15 5 16 5 16 17 33 17 33 18 34 18 34 18 35 18 35 1 17 1 17 1 16 1 16 178.154 58.0037 -61.7847 164.8112 -72.7368 42.6883 -17.3202 105.1317 -139.4431 -0.3956 179.7339 -178.2188 1.9107 -179.5845 0.2857 -0.2512 179.8688 0.0393 -179.9686 0.0869 179.9641 179.6568 58.0102 -58.2406 57.7458 -63.9007 179.8484 -58.3437 -179.9903 63.7589 179.6861 57.8092 -58.455 -58.2813 179.8418 63.5776 57.5642 -64.3126 179.4232 179.8625 58.759 -59.0283 -58.7683 -179.8717 62.3409 58.316 -62.7875 179.4252 179.6621 57.7532 -58.5231 -58.4901 179.6011 63.3248 57.8693 -64.0395 179.6842 178.8243 -63.4418 61.3285 -58.2022 59.5316 -175.6981 55.9008 173.6347 -61.595 179.6931 -0.2563 -0.1732 179.8774 0.0044 -179.9876 179.9569 -0.0351 179.9787 -0.0107 0.0306 -179.9587 -179.9733 0.0256 0.019 -179.9821 -0.0097 179.9922 179.9796 -0.0185 179.9996 0.0023 0.0007 -179.9966 179.9955 -0.0072 -0.0064 179.991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 222 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 9292 LenP2D= 29374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.80D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00206 0.00306 0.00324 0.00348 0.00363 0.00495 0.00880 0.01459 0.01651 0.01746 0.01866 0.01915 0.01972 0.01991 0.02093 0.02121 0.02143 0.02176 0.02278 0.02541 0.03441 0.03508 0.03533 0.03587 0.04196 0.04495 0.04786 0.04810 0.04839 0.04880 0.05319 0.05386 0.06130 0.08148 0.08347 0.08374 0.08428 0.09245 0.11069 0.12019 0.12189 0.12204 0.12250 0.12405 0.13491 0.15046 0.15910 0.16002 0.16026 0.16161 0.17115 0.17982 0.21704 0.21912 0.21919 0.21969 0.22056 0.22433 0.22596 0.23233 0.24292 0.24724 0.24890 0.25000 0.25121 0.27581 0.28111 0.28996 0.29202 0.29401 0.29792 0.30869 0.31769 0.32144 0.32669 0.32712 0.32734 0.32771 0.32800 0.32827 0.32843 0.33080 0.33261 0.33353 0.33579 0.33832 0.34614 0.34806 0.35236 0.36818 0.37790 0.39508 0.41162 0.42765 0.43582 0.45668 0.46050 0.48215 0.48903 0.50449 0.51821 0.53443 0.54597 0.56329 RFO step: Lambda=-1.52978949D-08. 1 2 0.00087379 0.00000054 0.00000289 0.00000287 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 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 3.44378 2.78416 1.87140 2.78931 2.59136 1.92557 2.57854 2.60049 2.63909 2.54445 2.91922 2.91946 2.09608 2.09608 2.90973 2.09783 2.09786 2.91984 2.09839 2.09839 2.09167 2.09163 2.89269 2.09246 2.09244 2.10267 2.10267 2.76155 2.72926 2.69575 2.70187 2.64677 2.07236 2.63073 2.06465 2.68802 2.06616 2.06964 1.91171 2.14172 2.05612 2.08535 2.04351 2.01395 1.97375 1.90838 1.90835 1.90672 1.90683 1.85612 1.95288 1.90645 1.90640 1.91399 1.91397 1.86817 1.96420 1.90661 1.90661 1.91306 1.91305 1.85723 1.93041 1.90485 1.90486 1.93433 1.93451 1.85302 1.96792 1.92056 1.92064 1.89325 1.89339 1.86490 1.86558 1.93367 1.93393 1.92074 1.92085 1.88937 2.04357 2.12462 2.11499 2.02170 2.18214 2.07935 2.13627 2.06102 2.08590 2.11235 2.11485 2.05598 2.07935 2.06382 2.14002 2.07191 2.11396 2.09732 2.08506 2.06060 2.13753 2.23594 2.01035 2.03689 -3.13770 1.05277 -1.04471 3.13940 -1.01133 1.00672 0.00020 2.13266 -2.13247 -0.00039 3.14120 3.13877 -0.00282 -3.14077 0.00082 0.00035 -3.14151 0.00027 -3.14110 -0.00090 3.14097 3.14088 1.01824 -1.01971 1.01219 -1.11046 3.13478 -1.01348 -3.13613 1.10911 3.14092 1.01184 -1.01320 -1.01264 3.14147 1.11643 1.01125 -1.11783 3.14032 3.14100 1.02592 -1.02697 -1.02388 -3.13897 1.09133 1.02278 -1.09231 3.13799 3.14065 1.02445 -1.02609 -1.01711 -3.13331 1.09934 1.01523 -1.10097 3.13168 -3.14126 -1.04025 1.04055 -1.00960 1.09141 -3.11097 1.01007 3.11107 -1.09131 3.14028 -0.00159 -0.00131 3.14000 0.00075 -3.14107 -3.14059 0.00078 3.14131 -0.00078 -0.00057 3.14053 3.14093 -0.00043 -0.00045 3.14137 0.00002 3.14154 -3.14109 0.00042 -3.14158 -0.00011 -0.00023 3.14124 -3.14138 0.00033 0.00028 -3.14119 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00006 0.00007 -0.00004 -0.00003 0.00000 0.00000 -0.00004 0.00004 0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00007 0.00001 0.00000 -0.00004 -0.00002 0.00003 0.00004 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00005 -0.00004 -0.00001 0.00003 0.00001 -0.00005 0.00006 0.00001 -0.00007 0.00000 -0.00003 0.00003 -0.00110 -0.00115 -0.00111 0.00052 0.00050 0.00053 0.00030 0.00028 0.00031 0.00014 -0.00017 0.00036 0.00006 -0.00027 0.00003 -0.00008 0.00010 0.00002 0.00000 0.00005 -0.00012 0.00018 0.00015 0.00012 0.00020 0.00017 0.00014 0.00015 0.00012 0.00009 0.00005 0.00004 0.00008 0.00006 0.00005 0.00009 0.00006 0.00006 0.00009 0.00015 0.00019 0.00017 0.00019 0.00023 0.00021 0.00015 0.00019 0.00018 0.00004 0.00005 0.00002 0.00001 0.00001 -0.00002 0.00005 0.00005 0.00002 -0.00024 -0.00018 -0.00021 -0.00023 -0.00017 -0.00020 -0.00022 -0.00016 -0.00019 0.00035 0.00035 0.00003 0.00003 -0.00006 -0.00004 -0.00006 -0.00004 -0.00002 0.00012 -0.00002 0.00012 0.00007 0.00002 0.00005 0.00000 0.00007 0.00006 -0.00007 -0.00008 -0.00001 -0.00001 0.00005 0.00005 -0.00006 -0.00006 -0.00005 -0.00005 0.00007 -0.00011 -0.00006 0.00005 0.00006 0.00000 -0.00006 0.00002 -0.00012 -0.00005 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00000 -0.00003 0.00005 0.00001 0.00002 -0.00001 -0.00001 0.00006 0.00000 0.00004 0.00007 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00014 0.00012 -0.00014 0.00001 0.00003 0.00008 -0.00011 0.00007 0.00009 -0.00001 -0.00003 0.00000 0.00016 0.00002 0.00000 -0.00008 -0.00005 -0.00007 0.00007 -0.00007 -0.00005 0.00001 0.00002 0.00002 -0.00008 0.00003 -0.00008 0.00004 0.00003 0.00005 0.00004 0.00010 0.00004 -0.00003 -0.00005 -0.00010 -0.00003 0.00014 -0.00004 -0.00004 -0.00006 0.00003 0.00010 -0.00008 -0.00002 -0.00001 -0.00005 0.00007 -0.00001 0.00007 -0.00006 -0.00001 -0.00013 0.00014 -0.00002 0.00007 -0.00004 -0.00005 0.00007 -0.00002 -0.00002 -0.00005 0.00007 -0.00006 0.00000 0.00005 -0.00273 -0.00275 -0.00285 -0.00065 -0.00063 -0.00059 -0.00160 -0.00158 -0.00154 0.00016 0.00005 0.00113 0.00102 -0.00033 -0.00023 -0.00023 0.00002 -0.00008 -0.00016 0.00038 0.00012 0.00042 0.00040 0.00047 0.00046 0.00044 0.00051 0.00037 0.00035 0.00042 0.00035 0.00033 0.00038 0.00035 0.00034 0.00039 0.00033 0.00032 0.00036 0.00036 0.00035 0.00023 0.00044 0.00043 0.00031 0.00028 0.00027 0.00015 0.00041 0.00035 0.00039 0.00037 0.00032 0.00036 0.00041 0.00036 0.00039 -0.00043 -0.00030 -0.00033 -0.00030 -0.00017 -0.00020 -0.00046 -0.00034 -0.00036 0.00058 0.00062 0.00047 0.00052 -0.00032 -0.00023 -0.00036 -0.00027 0.00014 0.00036 0.00018 0.00040 0.00024 0.00014 0.00016 0.00006 0.00002 0.00006 -0.00019 -0.00015 -0.00002 0.00005 0.00008 0.00015 -0.00008 -0.00014 -0.00012 -0.00018 3.44385 2.78405 1.87134 2.78936 2.59142 1.92557 2.57848 2.60051 2.63897 2.54440 2.91920 2.91949 2.09608 2.09608 2.90973 2.09784 2.09786 2.91979 2.09839 2.09839 2.09167 2.09160 2.89274 2.09247 2.09246 2.10266 2.10266 2.76161 2.72926 2.69579 2.70194 2.64676 2.07235 2.63073 2.06463 2.68805 2.06615 2.06962 1.91185 2.14184 2.05598 2.08536 2.04354 2.01402 1.97364 1.90845 1.90844 1.90671 1.90680 1.85612 1.95304 1.90647 1.90641 1.91391 1.91393 1.86810 1.96427 1.90654 1.90656 1.91306 1.91307 1.85725 1.93033 1.90488 1.90478 1.93437 1.93454 1.85307 1.96796 1.92066 1.92068 1.89322 1.89334 1.86480 1.86555 1.93381 1.93389 1.92070 1.92078 1.88940 2.04366 2.12454 2.11498 2.02169 2.18208 2.07941 2.13626 2.06109 2.08584 2.11234 2.11472 2.05613 2.07933 2.06388 2.13998 2.07186 2.11403 2.09730 2.08504 2.06055 2.13760 2.23589 2.01036 2.03694 -3.14044 1.05003 -1.04756 3.13875 -1.01196 1.00613 -0.00140 2.13108 -2.13402 -0.00023 3.14126 3.13989 -0.00180 -3.14110 0.00059 0.00012 -3.14149 0.00020 -3.14126 -0.00052 3.14110 3.14131 1.01864 -1.01924 1.01265 -1.11002 3.13529 -1.01311 -3.13578 1.10953 3.14126 1.01217 -1.01282 -1.01228 -3.14138 1.11682 1.01158 -1.11752 3.14068 3.14136 1.02626 -1.02674 -1.02344 -3.13854 1.09164 1.02306 -1.09204 3.13814 3.14106 1.02480 -1.02570 -1.01673 -3.13300 1.09969 1.01564 -1.10062 3.13207 3.14150 -1.04056 1.04022 -1.00990 1.09123 -3.11117 1.00960 3.11074 -1.09167 3.14086 -0.00097 -0.00084 3.14052 0.00043 -3.14130 -3.14094 0.00051 3.14145 -0.00042 -0.00039 3.14093 3.14117 -0.00029 -0.00029 3.14144 0.00004 -3.14158 -3.14129 0.00027 3.14159 -0.00006 -0.00015 3.14139 -3.14146 0.00019 0.00017 -3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.003881 0.000874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.023845e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 17 19 18 11 36 9 12 30 12 19 14 19 7 8 20 21 9 22 23 10 24 25 26 27 11 28 29 31 32 13 14 15 16 17 33 18 34 18 35 37 1.8224 1.4733 0.9903 1.476 1.3713 1.019 1.3645 1.3761 1.3965 1.3465 1.5448 1.5449 1.1092 1.1092 1.5398 1.1101 1.1101 1.5451 1.1104 1.1104 1.1069 1.1068 1.5307 1.1073 1.1073 1.1127 1.1127 1.4613 1.4443 1.4265 1.4298 1.4006 1.0966 1.3921 1.0926 1.4224 1.0934 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 9 9 12 12 14 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 3 3 3 7 7 26 8 8 8 11 11 28 2 2 2 10 10 31 3 3 4 12 12 14 5 5 13 13 13 17 14 14 18 15 15 18 1 1 16 4 4 5 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 36 12 30 30 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 10 31 32 31 32 32 4 13 13 14 15 15 13 16 16 17 33 33 18 34 34 18 35 35 16 17 17 5 37 37 109.5328 122.7113 117.8069 119.4816 117.0847 115.3908 113.0874 109.3422 109.3403 109.2469 109.2533 106.3477 111.892 109.2315 109.2289 109.6637 109.6625 107.0381 112.5402 109.2406 109.2407 109.61 109.6094 106.4116 110.6043 109.1401 109.1404 110.8291 110.839 106.1702 112.7535 110.04 110.0446 108.4753 108.4834 106.851 106.8898 110.7914 110.8058 110.05 110.0565 108.2528 117.0879 121.7319 121.1802 115.835 125.0272 119.1378 122.3993 118.0875 119.5132 121.0286 121.1722 117.7992 119.1378 118.2481 122.6141 118.7114 121.121 120.1676 119.4654 118.0634 122.4712 128.1101 115.1848 116.7051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 12 12 12 30 30 30 9 9 30 30 19 19 12 12 19 19 14 14 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 8 8 8 28 28 28 29 29 29 3 3 4 4 12 12 15 15 12 12 14 14 5 5 13 13 13 13 33 33 14 14 34 34 15 15 35 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 19 19 14 14 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 31 32 7 26 27 7 26 27 4 13 4 13 3 13 5 37 13 16 4 37 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 3 26 27 3 26 27 3 26 27 11 28 29 11 28 29 11 28 29 2 31 32 2 31 32 2 31 32 14 15 14 15 5 16 5 16 17 33 17 33 18 34 18 34 18 35 18 35 1 17 1 17 1 16 1 -179.7772 60.3194 -59.8577 179.8744 -57.9448 57.6811 0.0116 122.1924 -122.1817 -0.0225 179.9777 179.8381 -0.1618 -179.9526 0.0472 0.0201 -179.9955 0.0156 -179.9718 -0.0513 179.9645 179.9594 58.3406 -58.4251 57.994 -63.6248 179.6095 -58.0683 -179.6871 63.5472 179.9614 57.974 -58.052 -58.0198 -180.0071 63.9669 57.9403 -64.0471 179.9269 179.9663 58.7808 -58.8411 -58.6639 -179.8495 62.5287 58.6007 -62.5848 179.7933 179.9461 58.6964 -58.7905 -58.276 -179.5257 62.9874 58.1685 -63.0812 179.4319 180.0191 -59.6021 59.6193 -57.8458 62.533 -178.2456 57.8725 178.2512 -62.5274 179.9245 -0.0912 -0.0753 179.9089 0.0428 -179.97 -179.9424 0.0448 179.9837 -0.0446 -0.0326 179.9391 179.962 -0.0248 -0.0258 179.9874 0.0012 -180.0031 -179.9715 0.0243 180.0007 -0.0063 -0.0131 179.9799 -179.9879 0.0189 0.0163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.6222999999998 AuxInfo=1/0/N:6,8,7,10,17,15,9,11,16,19,18,13,14,12,1,3,5,4,2/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:37ClONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s8;s2s10;s3s4;s12;s5s13;s13;s14;s15;s1s16s17;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s15;s16;s17;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.318201 0.000000 6.831421 8.663151 0.000000 6.733266 9.990503 2.351098 0.000000 5.104444 12.385082 4.179036 2.426646 0.000000 10.616251 4.870016 3.833202 5.199117 7.564010 0.000000 9.142075 6.213576 2.476709 4.281318 6.490069 1.534652 0.000000 11.587248 3.732963 5.010517 6.630445 8.938482 1.534633 2.533982 0.000000 8.295251 7.387559 1.488320 2.801169 5.095532 2.518389 1.533293 3.887615 0.000000 13.025702 2.344400 6.324864 7.679873 10.063758 2.526953 3.892380 1.531057 5.045285 0.000000 14.061374 1.444055 7.538777 9.070820 11.416411 3.889459 5.062392 2.528434 6.373394 1.529269 0.000000 5.973455 9.863244 1.374504 1.369023 2.805203 4.998922 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0.18813 0.52000 0.28720 0.51993 0.28774 0.52125 0.27648 0.50685 0.20622 0.51377 0.22859 0.49892 0.16123 0.51213 0.24705 -4.5298 -5.0382 0.3422 6.7838 -129.4021 -119.0409 -121.9350 12.2338 3.9430 -0.6291 -5.9427 4.4184 1.5243 12.2338 3.9430 -0.6291 -242.4470 31.7264 2.2910 -42.2448 -134.7628 -27.2407 -32.2489 16.9522 3.5911 -3.2502 -14524.8599 -1387.5848 -186.9023 1683.6430 341.7041 217.6515 10.1534 47.0033 32.2254 -2814.6716 -2634.1366 -281.0581 39.3762 27.4366 96.0725 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 0 261.6222999999998 AuxInfo=1/0/N:6,8,7,10,17,15,9,11,16,19,18,13,14,12,1,3,5,4,2/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:37ClONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s8;s2s10;s3s4;s12;s5s13;s13;s14;s15;s1s16s17;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s15;s16;s17;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.597553 0.000000 6.974485 8.799053 0.000000 6.849312 10.168375 2.333744 0.000000 5.204697 12.595073 4.202555 2.448220 0.000000 10.783798 4.982282 3.855967 5.252765 7.645097 0.000000 9.292855 6.344201 2.479753 4.305971 6.547551 1.544786 0.000000 11.781211 3.817099 5.057388 6.712398 9.054758 1.544912 2.577756 0.000000 8.426482 7.536946 1.476039 2.790417 5.114131 2.555581 1.539762 3.942843 0.000000 13.238652 2.413357 6.392255 7.784738 10.199313 2.569862 3.954210 1.545112 5.125315 0.000000 14.289772 1.473312 7.618425 9.190557 11.572702 3.937845 5.138963 2.561269 6.461777 1.530747 0.000000 6.100096 10.024086 1.371289 1.364503 2.832656 5.043274 3.787642 6.348522 2.499354 7.610742 8.901015 0.000000 4.641529 11.273038 2.474650 2.462141 2.489518 6.325689 4.941108 7.515876 3.847548 8.866900 10.076326 1.461349 0.000000 4.116855 12.485291 3.740229 2.800313 1.396548 7.505095 6.214885 8.788965 4.959067 10.071944 11.347270 2.461895 1.444262 0.000000 4.094358 11.503472 3.001354 3.791359 3.770547 6.715638 5.207214 7.687613 4.477238 9.146236 10.204205 2.561948 1.426530 2.475325 0.000000 2.784762 13.748773 4.950787 4.229947 2.423797 8.787570 7.423186 9.998636 6.271318 11.339603 12.559180 3.782834 2.482867 1.429768 2.843195 0.000000 2.789868 12.841417 4.399595 4.921947 4.248342 8.101283 6.581851 9.024795 5.875622 10.503615 11.515749 3.829971 2.460996 2.852383 1.400608 2.467303 0.000000 1.822371 13.883146 5.182550 5.067480 3.693074 9.017238 7.550283 10.075298 6.621617 11.504232 12.608713 4.277753 2.819384 2.433220 2.428827 1.392124 1.422437 0.000000 6.397687 11.490312 3.581067 1.376118 1.346464 6.609526 5.679619 8.082426 4.166492 9.122270 10.546074 2.337828 2.747759 2.318600 4.172707 3.625790 5.001136 4.751804 0.000000 11.059071 5.087935 4.146460 5.234292 7.643718 1.109199 2.179846 2.178720 2.780854 2.795423 4.222265 5.201658 6.540366 7.626730 7.054779 8.948387 8.442958 9.274804 6.541095 0.000000 11.059108 5.087931 4.146468 5.236857 7.646559 1.109198 2.179821 2.178804 2.781416 2.794895 4.222515 5.202715 6.540823 7.628358 7.053582 8.949713 8.441845 9.274938 6.544260 1.775734 0.000000 9.162429 6.540990 2.723551 4.720489 6.813217 2.179098 1.110122 2.808245 2.180277 4.245594 5.262296 4.037234 5.023802 6.351648 5.105510 7.471028 6.426163 7.476198 6.056788 2.531366 3.094572 0.000000 9.162219 6.541410 2.723039 4.722461 6.815615 2.179075 1.110138 2.808876 2.180273 4.245587 5.263082 4.037930 5.023895 6.352984 5.103642 7.472100 6.424539 7.476038 6.059320 3.094576 2.530780 1.785211 0.000000 11.677722 4.135476 5.181118 6.988845 9.252170 2.179549 2.805655 1.110422 4.235213 2.184504 2.798787 6.501765 7.570763 8.887977 7.616900 10.035421 8.909574 10.019344 8.355828 3.094165 2.533306 3.133653 2.579007 0.000000 11.678521 4.134754 5.181701 6.987178 9.250181 2.179546 2.806267 1.110418 4.235184 2.184494 2.797936 6.501413 7.571005 8.887118 7.618845 10.034867 8.911511 10.019998 8.353580 2.532663 3.094221 2.578987 3.135667 1.778430 0.000000 8.759873 7.628466 2.115468 2.744780 5.098270 2.807914 2.192728 4.252346 1.106865 5.263356 6.660101 2.792935 4.176691 5.126285 4.957242 6.479070 6.323364 6.952482 4.045184 3.126054 2.575774 3.106090 2.547331 4.448276 4.788630 0.000000 8.759225 7.628785 2.115454 2.741008 5.094529 2.808533 2.192836 4.252405 1.106841 5.264016 6.660051 2.791246 4.175791 5.123919 4.958297 6.477069 6.324129 6.951805 4.041019 2.575852 3.127815 2.547107 3.106157 4.788702 4.447486 1.769921 0.000000 13.474294 2.617083 6.583431 7.785338 10.210951 2.812440 4.254341 2.187693 5.254113 1.107283 2.154883 7.728881 9.032946 10.174956 9.408611 11.476320 10.779542 11.718061 9.085849 2.581428 3.133044 4.447070 4.790302 3.103167 2.543269 5.452725 5.157186 0.000000 13.474137 2.617428 6.583686 7.787881 10.213752 2.813247 4.254508 2.187743 5.255011 1.107272 2.154981 7.730013 9.033465 10.176539 9.407550 11.477559 10.778409 11.718097 9.089008 3.135188 2.581748 4.790451 4.446246 2.542717 3.103185 5.157432 5.455177 1.778472 0.000000 6.757630 8.843057 1.018967 3.261646 4.815321 4.078330 2.551043 5.030029 2.149473 6.482109 7.562043 2.072214 2.665227 4.083253 2.664158 5.094854 4.031048 5.047380 4.404096 4.505962 4.505630 2.538122 2.537407 5.021971 5.023083 2.875064 2.874997 6.770053 6.769731 0.000000 14.236040 2.138347 7.728676 9.416838 11.751542 4.247779 5.283281 2.813318 6.668494 2.179249 1.112683 9.037230 10.145807 11.450937 10.182658 12.616678 11.457980 12.594677 10.778790 4.430181 4.778462 5.169777 5.473429 3.150649 2.590995 7.038022 6.807078 2.510884 3.084158 7.586539 0.000000 14.236166 2.138529 7.729166 9.419241 11.754289 4.248550 5.283670 2.813557 6.669473 2.179334 1.112685 9.038486 10.146554 11.452644 10.181936 12.618104 11.457171 12.594989 10.781763 4.778934 4.431846 5.472239 5.170968 2.592174 3.149589 6.808858 7.038912 3.084150 2.511063 7.586514 1.803243 0.000000 4.933808 10.741578 2.749172 4.197674 4.683677 6.118472 4.576009 6.931918 4.151937 8.434789 9.394916 2.844688 2.203887 3.480667 1.096644 3.939357 2.144062 3.413784 4.862805 6.546190 6.543504 4.378226 4.374206 6.798670 6.802204 4.747048 4.749891 8.759818 8.757455 2.071173 9.330408 9.328423 0.000000 2.953563 14.654352 5.885456 4.834215 2.618311 9.675571 8.365110 10.942422 7.130833 12.241154 13.502990 4.633042 3.462963 2.171773 3.935576 1.092563 3.468288 2.184320 3.954747 9.784850 9.786839 8.449368 8.451088 11.009073 11.007873 7.262807 7.260090 12.339607 12.341501 6.116758 13.584165 13.586194 5.031861 0.000000 2.905826 13.164436 5.090565 5.910882 5.341182 8.595850 7.053093 9.370846 6.549183 10.888143 11.788718 4.733381 3.457507 3.945536 2.177182 3.447881 1.093365 2.186753 6.075124 9.000219 8.998192 6.803345 6.800672 9.180527 9.183500 7.056934 7.058607 11.219524 11.217425 4.537859 11.671902 11.670120 2.477390 4.362922 0.000000 16.320737 0.990303 9.611292 11.072229 13.485859 5.846073 7.137287 4.568111 8.398784 3.287734 2.031500 10.868536 12.078346 13.324640 12.233857 14.559997 13.547243 14.635040 12.406624 5.992827 5.992012 7.267637 7.267483 4.767136 4.767544 8.522101 8.522865 3.533223 3.531699 9.587681 2.414323 2.411729 11.425711 15.488011 13.813264 0.000000 7.285588 11.730849 4.423992 2.091854 2.082751 7.001836 6.271459 8.524040 4.731723 9.422747 10.897589 3.306776 3.842736 3.310437 5.267903 4.501881 6.069748 5.722719 1.095204 6.831183 6.835108 6.722856 6.725879 8.866564 8.863623 4.465574 4.460845 9.309903 9.313911 5.326294 11.186577 11.190226 5.941267 4.634658 7.150595 12.676711 0.000000 0.9627336 0.0795281 0.0736655 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= 209 209 210 210 210 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 9233 LenP2D= 29169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.30D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1242.34728714251 -1242.40962540462 -0.062338262108 -1242.63390560574 -0.224280201122 -1242.60775985898 0.026145746767 -1242.69629545292 -0.088535593944 -1242.70014266575 -0.003847212831 -1242.70030841373 -0.000165747976 -1242.70041502722 -0.000106613496 -1242.70042035625 -0.000005329024 -1242.70036024718 0.000060109061 -1242.70036039334 -0.000000146156 -1242.70036040098 -0.000000007641 -1242.70036060311 -0.000000202124 -1242.70036061088 -0.000000007777 -1242.70036061221 -0.000000001329 -1242.70036061221 0.000000000003 -1242.70036061225 -0.000000000040 -1242.70036061223 0.000000000016 -1242.70036061 18 1.238040868030e+03 -5.670760446635e+03 1.812164034991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78214459e+00 -1.98218853e+00 1.34640728e-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 17 8 7 7 7 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 0.040459427 -0.020180356 -0.001106369 -0.011165087 0.017862737 0.002574235 -0.004591279 0.017224201 -0.003006828 -0.004496246 -0.001283352 0.000779248 0.008024820 0.010363010 -0.001837074 0.000799122 -0.003189927 -0.000129574 0.002586338 0.003372325 -0.000399815 0.000075582 0.004185051 0.000489037 0.008313011 0.000838546 -0.001522122 -0.001378316 -0.005372378 -0.000916426 -0.000616480 0.008125148 0.001547281 0.000123151 0.001523448 0.000141538 -0.005321389 0.000066077 0.000283080 0.004248075 0.006348863 -0.001060822 -0.016555183 0.006508772 0.000651986 -0.007179554 0.019275103 -0.001592358 0.009475168 -0.006726939 0.000047788 -0.023673664 -0.001389810 0.002176109 -0.002968294 -0.006564500 0.000815849 0.000244085 -0.000895324 -0.001105152 -0.000014128 -0.000933279 0.001101377 0.000585671 0.001504090 -0.000860380 -0.000098005 -0.000126003 0.002484695 0.000400066 -0.000216216 0.001753293 0.000533917 0.000254005 -0.001589997 -0.000831702 -0.002241547 -0.003301817 0.002371697 -0.006769507 0.005325937 -0.000252939 -0.003320072 -0.001564764 -0.000303695 -0.003786454 0.000498882 -0.000061873 -0.004522233 0.000703182 0.007277058 -0.004431785 -0.003558489 0.007278500 -0.005369936 0.002270070 -0.001264026 -0.005036976 0.000633189 -0.000765669 0.000243741 0.000030492 0.000286439 -0.003057283 0.000326171 -0.012906061 -0.006405467 -0.001633781 0.001361464 -0.005875772 0.000552328 0.040459427 0.007006546 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1242.70978184998 -1242.70984418290 -0.000062332916 -1242.70984434145 -0.000000158550 -1242.70984438146 -0.000000040016 -1242.70984442668 -0.000000045216 -1242.70984442976 -0.000000003078 -1242.70984443021 -0.000000000450 -1242.70984443028 -0.000000000075 -1242.70984443027 0.000000000015 -1242.70984443 9 1.237554250643e+03 -5.643512691101e+03 1.798760223501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 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 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 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74384 1.22402 0.97464 1.01031 1.08888 0.92931 1.78584 1.79929 1.80235 0.22858 0.22751 0.22789 0.70854 0.88006 0.91239 0.63831 0.88947 0.97857 1.13238 0.85948 0.94615 0.91795 0.95313 1.11730 1.35989 0.20398 0.42399 0.53685 1.15911 0.83117 0.81997 0.72362 0.95711 0.97804 1.18353 0.11204 0.15603 0.47256 1.15971 0.83035 0.88214 0.74684 1.09737 0.95706 0.88830 0.19100 -0.00432 0.32039 1.15980 0.83024 0.88957 0.76362 1.07989 0.97052 0.86663 0.15379 0.04175 0.30083 1.17430 0.81424 0.72387 0.61938 0.85077 0.88079 0.92376 0.03736 0.13063 0.20207 1.17428 0.81420 0.72055 0.63999 0.86544 0.87654 0.92037 0.08462 0.15287 0.20086 1.17430 0.81425 0.72241 0.62343 0.85826 0.87857 0.91680 0.05948 0.14590 0.17956 1.17432 0.81424 0.73420 0.62037 0.77002 0.89457 0.96743 0.02698 0.08850 0.23156 1.17428 0.81423 0.72613 0.60370 0.85282 0.88045 0.93304 0.03823 0.12184 0.21939 1.17444 0.81423 0.74321 0.61513 0.75730 0.86560 0.94809 0.05398 0.13840 0.22967 1.17439 0.81402 0.77417 0.26575 0.88843 0.89217 0.77213 0.04471 0.02097 0.19255 1.17426 0.81386 0.74568 0.45962 0.90214 0.91365 0.81787 -0.11923 -0.15529 0.22977 1.17440 0.81387 0.76493 0.39257 0.92859 0.87370 0.77158 -0.05174 0.01208 0.22126 1.17437 0.81402 0.75059 0.55130 0.92966 0.91857 0.76737 0.13187 0.03072 0.25085 1.17436 0.81398 0.75371 0.54882 0.94060 0.91544 0.76589 0.18298 0.00919 0.21069 1.17437 0.81407 0.75176 0.53884 0.89664 0.94650 0.77448 -0.03132 0.16658 0.22962 1.17452 0.81396 0.75265 0.64101 0.78621 0.92625 0.81722 -0.05136 -0.03565 0.25374 1.17447 0.81419 0.78430 0.47105 0.85114 0.96707 0.73908 0.22644 0.16536 0.20999 0.51284 0.28618 0.51284 0.28618 0.51281 0.28101 0.51281 0.28106 0.51336 0.29774 0.51336 0.29772 0.51124 0.24952 0.51121 0.24938 0.51156 0.27295 0.51157 0.27296 0.49882 0.18522 0.51574 0.29710 0.51575 0.29716 0.51741 0.27939 0.50656 0.20590 0.51131 0.23115 0.49049 0.16709 0.51629 0.23954 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 Cl O N N N 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 -0.049787 -0.451092 -0.393181 -0.068842 -0.056629 -0.357166 -0.449718 -0.372953 -0.322184 -0.364093 -0.340047 0.160714 0.217652 0.098758 -0.319339 -0.315669 -0.261558 -0.078561 -0.403081 0.200985 0.200981 0.206180 0.206130 0.188891 0.188923 0.239236 0.239403 0.215492 0.215474 0.315955 0.187161 0.187094 0.203198 0.287541 0.257544 0.342421 0.244167 0.00000 -1.91328470e+00 -1.95941853e+00 2.34688683e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8631 -4.9803 0.0597 6.9611 -135.3349 -119.4261 -122.5335 14.0544 -0.2552 -0.1285 -9.5700 6.3387 3.2313 14.0544 -0.2552 -0.1285 -255.9827 30.6236 -7.4762 -47.6515 -134.8455 -0.9300 -34.7850 18.2950 -2.0901 0.2696 -15350.0748 -1421.8099 -167.2511 1854.2116 -32.9843 232.4701 7.4510 -11.7715 9.7106 -2901.2609 -2723.9221 -284.8823 0.9434 -2.9728 103.3683 0 -1242.7098444 3.742E-9 1.075E-5 -7.115068,4.7126662,2.4024018,10.4490904,-0.1897715,-0.0955046 C01 [X(C14H18Cl1N3O1)] -1.9132847 -1.9594185 0.0234689 @ -0.000002664 -0.000008553 0.000001987 0.000013020 -0.000005008 0.000025458 0.000002658 -0.000014937 -0.000016859 0.000003406 -0.000005290 0.000003703 -0.000016793 -0.000026374 0.000005716 0.000007648 -0.000000444 -0.000000305 -0.000001023 0.000008887 0.000001233 -0.000014884 0.000009335 0.000002013 -0.000019018 0.000002892 0.000007471 0.000023164 -0.000006829 -0.000005756 -0.000033110 0.000012866 -0.000010130 0.000004371 0.000007982 0.000007576 0.000002435 0.000008407 -0.000002635 -0.000000729 0.000035709 -0.000003780 0.000008572 -0.000030787 0.000005099 -0.000010340 -0.000005128 0.000003417 -0.000032865 -0.000000489 -0.000000193 0.000032596 -0.000006275 0.000000358 0.000029045 0.000009863 -0.000013379 -0.000001790 0.000002342 -0.000001908 -0.000001587 0.000002435 0.000000735 0.000001103 -0.000003569 -0.000002220 -0.000000420 0.000001344 -0.000000223 0.000001236 0.000003329 0.000002371 0.000002457 0.000002385 -0.000002103 0.000008623 -0.000003334 -0.000006217 0.000001280 -0.000004805 0.000001894 -0.000003942 0.000006096 -0.000001376 -0.000002158 0.000009950 0.000001010 -0.000007582 -0.000003135 0.000013441 0.000001904 -0.000002417 0.000002094 0.000003676 0.000007693 0.000005440 -0.000008644 0.000004966 -0.000006371 0.000002204 -0.000005862 -0.000001500 0.000004189 -0.000007097 0.000000647 0.000003351 0.000009781 -0.000017505 0.000000614 -0.000005928 0.000000796 261.6222999999998 AuxInfo=1/0/N:6,8,7,10,17,15,9,11,16,19,18,13,14,12,1,3,5,4,2/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:37ClONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s8;s2s10;s3s4;s12;s5s13;s13;s14;s15;s1s16s17;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s15;s16;s17;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000224503 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H18ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.6222999999998 0 1 AuxInfo=1/0/N:6,8,7,10,17,15,9,11,16,19,18,13,14,12,1,3,5,4,2/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:37ClONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s8;s2s10;s3s4;s12;s5s13;s13;s14;s15;s1s16s17;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s15;s16;s17;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6082.inp" -scrdir="/scratch/" chk=000224503-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 000224503 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 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 (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| 0.000092 0.000028 0.033026 0.009531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.164245e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1364.4883746317 234 540 234 74 74 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 37 37 37 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 0 261.6222999999998 AuxInfo=1/0/N:6,8,7,10,17,15,9,11,16,19,18,13,14,12,1,3,5,4,2/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:37ClONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s8;s2s10;s3s4;s12;s5s13;s13;s14;s15;s1s16s17;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s15;s16;s17;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.597553 0.000000 6.974486 8.799053 0.000000 6.849312 10.168375 2.333745 0.000000 5.204697 12.595073 4.202556 2.448220 0.000000 10.783799 4.982281 3.855967 5.252765 7.645097 0.000000 9.292856 6.344201 2.479753 4.305971 6.547552 1.544786 0.000000 11.781211 3.817099 5.057388 6.712398 9.054758 1.544912 2.577756 0.000000 8.426482 7.536946 1.476039 2.790417 5.114130 2.555582 1.539762 3.942844 0.000000 13.238652 2.413357 6.392255 7.784738 10.199313 2.569862 3.954210 1.545111 5.125315 0.000000 14.289772 1.473312 7.618424 9.190557 11.572702 3.937845 5.138963 2.561268 6.461777 1.530747 0.000000 6.100096 10.024086 1.371289 1.364503 2.832656 5.043274 3.787642 6.348522 2.499353 7.610742 8.901014 0.000000 4.641529 11.273037 2.474651 2.462140 2.489518 6.325690 4.941109 7.515876 3.847547 8.866900 10.076326 1.461350 0.000000 4.116856 12.485291 3.740230 2.800313 1.396547 7.505096 6.214885 8.788965 4.959067 10.071944 11.347269 2.461895 1.444262 0.000000 4.094358 11.503472 3.001355 3.791359 3.770547 6.715639 5.207215 7.687614 4.477238 9.146236 10.204206 2.561949 1.426531 2.475325 0.000000 2.784762 13.748773 4.950788 4.229947 2.423797 8.787570 7.423186 9.998637 6.271318 11.339603 12.559180 3.782835 2.482867 1.429769 2.843195 0.000000 2.789869 12.841416 4.399594 4.921946 4.248341 8.101283 6.581851 9.024794 5.875621 10.503614 11.515748 3.829971 2.460996 2.852382 1.400607 2.467303 0.000000 1.822371 13.883146 5.182550 5.067480 3.693074 9.017239 7.550283 10.075298 6.621616 11.504231 12.608712 4.277753 2.819384 2.433220 2.428827 1.392124 1.422437 0.000000 6.397687 11.490311 3.581068 1.376117 1.346464 6.609527 5.679619 8.082426 4.166491 9.122270 10.546074 2.337828 2.747758 2.318599 4.172708 3.625790 5.001136 4.751804 0.000000 11.059071 5.087935 4.146460 5.234292 7.643718 1.109199 2.179846 2.178721 2.780855 2.795423 4.222265 5.201658 6.540366 7.626730 7.054779 8.948387 8.442957 9.274804 6.541095 0.000000 11.059109 5.087931 4.146468 5.236857 7.646559 1.109199 2.179821 2.178804 2.781417 2.794895 4.222515 5.202715 6.540823 7.628358 7.053583 8.949713 8.441844 9.274938 6.544261 1.775734 0.000000 9.162430 6.540989 2.723551 4.720489 6.813217 2.179098 1.110123 2.808245 2.180278 4.245593 5.262296 4.037234 5.023802 6.351648 5.105510 7.471029 6.426163 7.476199 6.056788 2.531366 3.094573 0.000000 9.162219 6.541410 2.723038 4.722461 6.815615 2.179075 1.110138 2.808876 2.180273 4.245586 5.263082 4.037930 5.023895 6.352984 5.103643 7.472100 6.424538 7.476038 6.059320 3.094576 2.530780 1.785211 0.000000 11.677722 4.135476 5.181117 6.988845 9.252169 2.179548 2.805654 1.110421 4.235213 2.184503 2.798787 6.501765 7.570763 8.887976 7.616900 10.035420 8.909573 10.019343 8.355828 3.094165 2.533306 3.133653 2.579006 0.000000 11.678521 4.134754 5.181701 6.987178 9.250181 2.179546 2.806267 1.110418 4.235184 2.184494 2.797936 6.501412 7.571006 8.887118 7.618846 10.034867 8.911511 10.019998 8.353580 2.532664 3.094221 2.578986 3.135667 1.778431 0.000000 8.759873 7.628466 2.115468 2.744780 5.098270 2.807915 2.192728 4.252346 1.106865 5.263355 6.660100 2.792935 4.176691 5.126285 4.957242 6.479070 6.323363 6.952481 4.045184 3.126054 2.575775 3.106090 2.547330 4.448275 4.788630 0.000000 8.759225 7.628785 2.115453 2.741008 5.094529 2.808534 2.192836 4.252405 1.106841 5.264016 6.660051 2.791246 4.175790 5.123918 4.958297 6.477068 6.324127 6.951804 4.041019 2.575852 3.127816 2.547107 3.106157 4.788702 4.447486 1.769921 0.000000 13.474295 2.617082 6.583431 7.785338 10.210952 2.812440 4.254341 2.187694 5.254114 1.107284 2.154883 7.728881 9.032947 10.174956 9.408612 11.476320 10.779542 11.718061 9.085850 2.581428 3.133044 4.447070 4.790303 3.103168 2.543269 5.452726 5.157187 0.000000 13.474138 2.617427 6.583686 7.787882 10.213753 2.813247 4.254508 2.187743 5.255012 1.107272 2.154980 7.730013 9.033466 10.176539 9.407551 11.477560 10.778409 11.718097 9.089008 3.135189 2.581748 4.790450 4.446246 2.542717 3.103185 5.157433 5.455178 1.778472 0.000000 6.757630 8.843057 1.018967 3.261646 4.815322 4.078331 2.551043 5.030029 2.149472 6.482109 7.562043 2.072214 2.665227 4.083253 2.664159 5.094854 4.031047 5.047380 4.404096 4.505963 4.505630 2.538122 2.537407 5.021970 5.023083 2.875064 2.874997 6.770053 6.769731 0.000000 14.236040 2.138347 7.728676 9.416839 11.751543 4.247779 5.283281 2.813318 6.668494 2.179250 1.112684 9.037229 10.145808 11.450937 10.182659 12.616678 11.457980 12.594677 10.778790 4.430181 4.778462 5.169776 5.473430 3.150650 2.590995 7.038022 6.807079 2.510884 3.084157 7.586539 0.000000 14.236167 2.138529 7.729166 9.419242 11.754290 4.248550 5.283670 2.813557 6.669474 2.179335 1.112685 9.038486 10.146554 11.452644 10.181937 12.618104 11.457171 12.594990 10.781764 4.778935 4.431846 5.472239 5.170969 2.592175 3.149589 6.808859 7.038913 3.084150 2.511063 7.586514 1.803243 0.000000 4.933809 10.741578 2.749172 4.197674 4.683677 6.118472 4.576009 6.931918 4.151937 8.434789 9.394916 2.844688 2.203887 3.480668 1.096644 3.939357 2.144062 3.413784 4.862805 6.546190 6.543504 4.378226 4.374206 6.798669 6.802203 4.747047 4.749891 8.759819 8.757455 2.071173 9.330408 9.328423 0.000000 2.953563 14.654352 5.885457 4.834215 2.618311 9.675571 8.365110 10.942422 7.130832 12.241154 13.502989 4.633042 3.462963 2.171773 3.935576 1.092563 3.468288 2.184320 3.954747 9.784850 9.786840 8.449368 8.451088 11.009073 11.007873 7.262807 7.260089 12.339607 12.341502 6.116758 13.584165 13.586195 5.031861 0.000000 2.905826 13.164435 5.090564 5.910882 5.341181 8.595850 7.053093 9.370846 6.549182 10.888142 11.788717 4.733382 3.457507 3.945537 2.177181 3.447881 1.093365 2.186753 6.075124 9.000218 8.998192 6.803345 6.800671 9.180527 9.183499 7.056934 7.058607 11.219524 11.217425 4.537859 11.671901 11.670120 2.477390 4.362922 0.000000 16.320738 0.990304 9.611292 11.072230 13.485860 5.846073 7.137287 4.568111 8.398784 3.287735 2.031501 10.868536 12.078346 13.324641 12.233857 14.559997 13.547243 14.635040 12.406624 5.992828 5.992012 7.267637 7.267483 4.767137 4.767544 8.522101 8.522866 3.533224 3.531699 9.587681 2.414323 2.411730 11.425711 15.488011 13.813264 0.000000 7.285588 11.730849 4.423993 2.091854 2.082752 7.001836 6.271459 8.524040 4.731723 9.422747 10.897588 3.306777 3.842736 3.310438 5.267904 4.501882 6.069748 5.722719 1.095204 6.831182 6.835109 6.722856 6.725879 8.866563 8.863623 4.465574 4.460845 9.309903 9.313911 5.326294 11.186577 11.190227 5.941268 4.634659 7.150596 12.676711 0.000000 C14H18ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6,8,7,10,17,15,9,11,16,19,18,13,14,12,1,3,5,4,2/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:37ClONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s8;s2s10;s3s4;s12;s5s13;s13;s14;s15;s1s16s17;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s15;s16;s17;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9627337 0.0795281 0.0736655 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= 11935 NPrTT= 59792 LenC2= 9233 LenP2D= 29169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.30D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1242.37538601783 -1242.42822857624 -0.052842558405 -1242.64230481966 -0.214076243421 -1242.59645878347 0.045846036184 -1242.70514542924 -0.108686645772 -1242.70929122364 -0.004145794393 -1242.70950235656 -0.000211132923 -1242.70963863706 -0.000136280506 -1242.70964526483 -0.000006627766 -1242.70979202509 -0.000146760261 -1242.70979209000 -0.000000064907 -1242.70979218319 -0.000000093194 -1242.70979234035 -0.000000157155 -1242.70979234664 -0.000000006291 -1242.70979234833 -0.000000001690 -1242.70979234838 -0.000000000049 -1242.70979234839 -0.000000000011 -1242.70979235 17 1.237554501253e+03 -5.643513188030e+03 1.798760519797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501128. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 5.76D+02 1.56D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.31D+02 2.68D+00. 111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 8.88D-01 1.34D-01. 110 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.22D-03 4.84D-03. 74 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 3.76D-07 5.80D-05. 13 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.80D-11 4.22D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.68D-15 8.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 532 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.166 -19.797 196.335 -0.109 -0.052 97.345 480.754 -32.745 411.709 -0.316 -0.207 159.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2247.600S Sat Dec 2 08:55:04 2017 -100.70924 -18.75914 -14.04138 -13.99672 -13.99398 -9.99752 -9.97993 -9.95935 -9.95920 -9.94633 -9.94098 -9.94014 -9.93946 -9.93462 -9.92484 -9.91391 -9.90557 -9.90369 -9.89506 -9.18825 -7.01403 -7.00035 -6.99985 -0.92378 -0.91602 -0.87183 -0.82095 -0.79916 -0.76953 -0.74194 -0.71136 -0.69808 -0.69166 -0.64911 -0.61066 -0.59731 -0.57628 -0.56591 -0.54316 -0.52754 -0.50990 -0.49516 -0.46837 -0.45513 -0.44791 -0.43854 -0.43296 -0.42734 -0.41836 -0.40183 -0.40139 -0.38597 -0.38268 -0.37255 -0.36680 -0.35642 -0.35335 -0.34150 -0.33857 -0.33200 -0.31205 -0.30272 -0.30072 -0.29987 -0.29406 -0.28919 -0.27539 -0.27478 -0.25214 -0.24009 -0.23258 -0.21848 -0.20184 -0.19939 -0.08884 -0.06659 -0.02450 -0.02156 0.02492 0.03256 0.03486 0.06965 0.07592 0.09329 0.10021 0.10430 0.11196 0.11449 0.11920 0.12950 0.13595 0.14050 0.14681 0.15011 0.15512 0.16009 0.16306 0.16311 0.17669 0.18279 0.18309 0.19035 0.19766 0.20566 0.21841 0.21884 0.22666 0.22940 0.23694 0.23898 0.24506 0.25313 0.26216 0.26282 0.27076 0.27169 0.27962 0.28709 0.29404 0.29500 0.29954 0.30940 0.31739 0.32226 0.33182 0.33280 0.33580 0.33879 0.34285 0.35066 0.36088 0.36239 0.37950 0.38340 0.38974 0.39605 0.39999 0.40421 0.40926 0.41881 0.42988 0.43361 0.44586 0.45939 0.46725 0.48615 0.49391 0.49671 0.50695 0.51498 0.52725 0.52831 0.54103 0.56418 0.57392 0.58556 0.60421 0.62938 0.62964 0.64651 0.65558 0.67247 0.68617 0.68758 0.70955 0.71426 0.73054 0.74697 0.76809 0.77781 0.79448 0.82216 0.83317 0.85458 0.87172 0.88846 0.91097 0.92003 0.93224 0.93972 0.94771 0.96159 0.97593 0.97991 0.98204 0.98494 1.00111 1.02874 1.03636 1.06678 1.09643 1.09742 1.11292 1.12815 1.13585 1.14604 1.14702 1.16408 1.17805 1.19485 1.21071 1.21753 1.26505 1.29315 1.32382 1.39845 1.41653 1.47230 1.49781 1.54765 1.65206 5.86900 5.90322 5.90386 8.80276 22.26891 22.47421 22.47961 22.48892 22.53620 22.55394 22.58087 22.59601 22.62719 22.65729 22.66836 22.68030 22.68745 22.76373 31.48692 31.54312 31.56377 41.48142 217.70443 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 Cl O N N N 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 -0.049763 -0.451088 -0.393172 -0.068813 -0.056594 -0.357138 -0.449680 -0.372907 -0.322155 -0.364047 -0.340063 0.160676 0.217644 0.098633 -0.319296 -0.315634 -0.261566 -0.078547 -0.403059 0.200967 0.200963 0.206161 0.206112 0.188869 0.188901 0.239223 0.239388 0.215474 0.215457 0.315954 0.187161 0.187092 0.203193 0.287529 0.257540 0.342420 0.244166 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 Cl O N N N C C C C C C C C C C C C C C -0.049763 -0.108668 -0.077219 -0.068813 -0.056594 0.044792 -0.037407 0.004863 0.156457 0.066883 0.034190 0.160676 0.217644 0.098633 -0.116104 -0.028105 -0.004026 -0.078547 -0.158893 0.00000 -1.83314959e+00 -2.03461947e+00 1.05862095e-03 2.95165892e+02 -1.97969314e+01 1.96334955e+02 -1.08844513e-01 -5.18313387e-02 9.73450857e+01 -37.1595 -5.6163 -4.7486 0.0005 0.0014 0.0019 5.4224 18.5698 26.6574 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.4516 18.3315 26.6543 43.0749 59.0899 83.5185 88.5325 108.4307 110.2118 135.0914 155.2536 167.5432 180.1960 229.1941 244.9697 279.2054 283.9091 305.5960 344.5293 381.3273 398.9174 430.8847 440.6637 481.1577 501.2616 519.8392 527.3864 570.7555 621.4294 652.5348 666.8623 729.3089 752.8884 755.3242 769.6138 800.2441 816.4412 848.2249 880.6703 882.6885 896.3504 936.4561 951.3038 961.1958 985.6379 989.0284 993.6343 1034.4403 1060.0846 1061.7324 1076.8025 1081.6371 1123.6083 1132.4158 1145.8943 1165.6972 1178.6151 1204.1662 1226.2099 1227.4023 1245.1447 1264.3552 1270.8371 1280.0158 1290.5327 1292.8063 1295.8910 1310.3057 1330.4766 1341.9099 1355.8695 1362.8087 1390.3039 1403.9469 1414.9772 1416.9531 1460.2973 1463.3055 1465.2704 1470.1026 1478.8750 1488.4579 1493.7434 1502.6733 1544.8506 1557.0277 1606.1299 2924.9296 2952.5030 2954.5401 2968.4791 2971.6801 2988.8215 2991.6110 2991.7002 3001.1111 3028.6510 3046.8751 3059.2306 3120.1840 3149.9179 3174.5973 3185.5636 3565.8799 3583.6893 1.8286 5.3276 6.7147 3.3993 2.6620 2.8580 5.4880 5.3091 2.1462 2.4034 5.9217 2.8354 6.0497 6.2278 7.0335 1.0823 5.1868 6.3113 4.3715 6.6720 1.6783 4.0610 1.7665 3.7575 3.3211 4.4569 6.1608 9.2035 5.5151 7.1576 4.7574 1.0688 6.6137 1.1030 1.7678 1.1486 3.0428 7.4563 6.6779 1.2157 1.5174 1.3548 1.4506 7.9317 1.1723 5.1385 3.5738 4.0575 1.9450 2.9071 2.8377 2.1317 2.9570 3.0402 1.5651 1.2999 1.9484 1.3060 1.3251 1.8843 1.3238 1.1741 1.8288 1.0808 1.1112 1.5595 1.1055 2.8875 1.5296 2.3851 1.5481 1.6740 2.9728 2.4116 1.9393 1.4385 2.2354 1.1582 1.0740 1.0868 1.0889 1.0924 1.1147 6.3034 3.7679 7.5016 6.9516 1.0544 1.0587 1.0585 1.0591 1.1066 1.0588 1.0982 1.0590 1.1017 1.1047 1.1053 1.1048 1.0892 1.0917 1.0951 1.0936 1.0664 1.0770 0.0012 0.0011 0.0028 0.0037 0.0055 0.0117 0.0253 0.0368 0.0154 0.0258 0.0841 0.0469 0.1157 0.1927 0.2487 0.0497 0.2463 0.3473 0.3057 0.5716 0.1574 0.4442 0.2021 0.5125 0.4917 0.7096 1.0096 1.7665 1.2548 1.7957 1.2465 0.3349 2.2088 0.3708 0.6169 0.4334 1.1950 3.1608 3.0515 0.5581 0.7183 0.7000 0.7734 4.3176 0.6710 2.9615 2.0789 2.5581 1.2878 1.9308 1.9386 1.4694 2.1995 2.2970 1.2108 1.0407 1.5947 1.1158 1.1739 1.6726 1.2092 1.1059 1.7402 1.0433 1.0904 1.5357 1.0939 2.9210 1.5953 2.5305 1.6768 1.8318 3.3856 2.8006 2.2877 1.7017 2.8085 1.4611 1.3586 1.3839 1.4032 1.4259 1.4654 8.3860 5.2982 10.7151 10.5657 5.3150 5.4375 5.4439 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