Gaussian 09 GINC-KIMIK2034 CBGUSER 000098182 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18009999999987 0 1 AuxInfo=1/0/N:20,19,10,11,7,8,9,17,18,15,16,12,5,4,14,13,6,3,2,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;s4;s5;s5;s6s7;s1;s2;s8s13;s9s13;s10s14;s11s14;s1;s2;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2915.inp" -scrdir="/scratch/" chk=000098182.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000098182 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 18 19 19 19 20 20 20 13 19 14 20 6 6 8 9 7 10 11 12 12 21 15 22 16 23 17 24 18 25 26 15 16 17 18 27 28 29 30 31 32 33 34 35 36 1.3608 1.4268 1.3608 1.427 1.2261 1.4829 1.3806 1.3809 1.4544 1.3948 1.3949 1.4907 1.3304 1.0869 1.3948 1.0856 1.3949 1.0861 1.3948 1.0857 1.3948 1.0875 1.0829 1.395 1.3949 1.3948 1.3949 1.0867 1.0847 1.0867 1.0846 1.0953 1.0949 1.0952 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 6 6 8 7 7 10 3 3 4 5 5 12 4 4 15 4 4 16 5 5 17 5 5 18 6 6 7 1 1 15 2 2 17 8 8 13 9 9 13 10 10 14 11 11 14 1 1 1 31 31 32 2 2 2 34 34 35 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 8 9 9 10 11 11 4 12 12 12 21 21 15 22 22 16 23 23 17 24 24 18 25 25 7 26 26 15 16 16 17 18 18 13 27 27 13 28 28 14 29 29 14 30 30 31 32 33 32 33 33 34 35 36 35 36 36 117.074 117.0798 118.9829 118.9678 122.0493 120.0426 119.9604 119.997 119.6945 122.6516 117.6396 122.7447 116.4492 120.7945 118.9806 122.8309 118.1745 118.9774 121.8325 119.1894 119.9998 123.0412 116.9381 120.0032 120.977 119.0198 118.7973 116.6549 124.5446 119.9953 120.0111 119.9935 119.9755 120.0314 119.9931 120.0024 119.6922 120.3048 119.9969 116.1661 123.837 120.0073 119.7012 120.2905 119.9995 116.186 123.8144 111.5561 107.1668 111.5524 106.9642 112.2731 106.9734 111.5479 111.5459 107.1696 112.2733 106.9743 106.9766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 20 20 14 14 14 8 8 9 9 6 6 9 9 6 6 8 8 10 10 11 11 7 7 11 11 7 7 10 10 3 3 4 4 5 5 21 21 4 4 22 22 4 4 23 23 5 5 24 24 5 5 25 25 1 1 16 16 1 1 15 15 2 2 18 18 2 2 17 17 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 13 13 19 19 19 14 14 20 20 20 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 16 31 32 33 17 18 34 35 36 3 12 3 12 15 22 15 22 16 23 16 23 12 21 12 21 17 24 17 24 18 25 18 25 7 26 7 26 6 26 6 26 13 27 13 27 13 28 13 28 14 29 14 29 14 30 14 30 8 27 8 27 9 28 9 28 10 29 10 29 11 30 11 30 179.9969 -0.0687 -63.1744 -179.9424 63.2804 179.9951 0.0 63.2194 -63.2242 179.9968 -151.3369 30.0024 28.674 -149.9867 -179.991 1.3955 -0.0023 -178.6158 179.9944 0.3099 0.0057 -179.6788 -19.9979 161.2321 159.9859 -18.7841 179.9885 -1.7252 0.0046 178.2909 -179.9885 -0.06 -0.0046 179.9238 29.7608 -149.6154 -151.621 29.0028 -178.892 0.4311 -0.174 179.1491 -0.0019 -179.7277 178.6764 -1.0493 -0.0049 -179.9145 179.688 -0.2216 -0.0083 179.6433 -178.3969 1.2547 0.0083 179.9825 -179.9216 0.0527 179.937 -0.339 0.0026 179.7267 -179.9335 -0.0312 0.0008 179.9032 -179.9832 0.3673 0.0119 -179.6376 179.9832 0.011 -0.0119 -179.9841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9147 LenP2D= 29345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.59D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00452 0.00819 0.01335 0.01339 0.01901 0.01923 0.01980 0.02095 0.02147 0.02153 0.02156 0.02156 0.02157 0.02157 0.02158 0.02160 0.02164 0.02166 0.02168 0.02194 0.02201 0.02208 0.02218 0.02248 0.02258 0.02324 0.02972 0.04272 0.09906 0.10057 0.10718 0.10720 0.14605 0.15130 0.15961 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16048 0.16064 0.16142 0.16236 0.21844 0.21996 0.22107 0.22149 0.22735 0.22979 0.24032 0.24237 0.24343 0.24814 0.24996 0.25009 0.25241 0.25258 0.31299 0.32253 0.33440 0.34055 0.34206 0.34211 0.34217 0.34254 0.34336 0.35035 0.35115 0.35198 0.35201 0.35252 0.35309 0.35427 0.35437 0.35597 0.36357 0.37419 0.38684 0.40443 0.41455 0.42216 0.42531 0.42982 0.44307 0.45628 0.46390 0.46489 0.46508 0.46836 0.47227 0.49516 0.51233 0.52840 0.55716 0.60856 0.88320 RFO step: Lambda=-4.19135078D-09. 1 2 0.00021133 0.00000002 0.00000002 0.00000002 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 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 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 2.64224 2.77249 2.64179 2.77219 2.42000 2.83769 2.69389 2.68419 2.76372 2.70336 2.68964 2.80513 2.59373 2.07999 2.65287 2.06752 2.65749 2.06964 2.64492 2.06961 2.66306 2.07257 2.06814 2.68111 2.68401 2.68773 2.67923 2.06748 2.06744 2.06767 2.06686 2.09164 2.07787 2.09160 2.09189 2.09185 2.07770 2.05613 2.05616 2.16968 2.05458 2.05892 2.15723 2.07525 2.05070 2.08948 2.10917 2.08453 2.23335 2.03666 2.01317 2.11327 2.10886 2.06106 2.12528 2.04895 2.10895 2.11698 2.09192 2.07429 2.12957 2.07392 2.07969 2.10134 2.07509 2.10675 2.01317 2.17503 2.09498 2.01030 2.17850 2.09438 2.09314 2.12105 2.06899 2.08077 2.08825 2.11417 2.09507 2.12204 2.06607 2.07966 2.08763 2.11589 1.94110 1.83311 1.94112 1.91604 1.91498 1.91599 1.94078 1.94079 1.83350 1.91523 1.91604 1.91600 3.14116 -0.00028 -1.07106 3.14053 1.06899 -3.14149 -0.00005 1.06967 -1.07023 3.14134 -3.12618 0.01610 0.01345 -3.12746 3.13951 -0.00015 -0.00012 -3.13977 -3.14034 0.00062 -0.00058 3.14038 -0.00005 3.14134 -3.14120 0.00019 -3.14097 0.00054 0.00019 -3.14148 3.14103 -0.00034 -0.00016 -3.14152 0.00621 -3.13343 -3.13608 0.00747 -3.14058 -0.00098 0.00121 3.14081 0.00057 -3.14096 3.14027 -0.00125 0.00082 -3.14085 -3.14012 0.00140 0.00000 -3.14158 -3.14152 0.00009 -0.00007 -3.14153 3.14130 -0.00016 3.14141 -0.00025 -0.00033 3.14120 3.14108 -0.00044 -0.00035 3.14131 3.14122 -0.00038 -0.00022 3.14135 -3.14118 0.00028 0.00026 -3.14147 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00002 0.00002 -0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00003 -0.00002 0.00000 0.00004 0.00001 0.00000 -0.00006 -0.00007 0.00004 0.00005 0.00006 0.00006 0.00008 -0.00002 -0.00004 -0.00002 -0.00030 -0.00025 -0.00023 -0.00018 0.00008 0.00005 0.00001 -0.00002 -0.00007 -0.00004 0.00000 0.00002 0.00012 0.00013 0.00013 0.00014 0.00004 0.00006 0.00002 0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00012 -0.00020 -0.00017 -0.00025 -0.00002 0.00005 -0.00003 0.00004 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00004 -0.00005 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00004 0.00001 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 0.00004 0.00003 0.00004 0.00001 0.00000 -0.00001 -0.00002 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-0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00003 -0.00002 -0.00003 0.00002 0.00005 0.00002 -0.00004 -0.00003 -0.00003 0.00006 0.00003 0.00002 -0.00016 -0.00022 0.00020 0.00020 0.00021 0.00008 0.00016 -0.00014 -0.00016 -0.00014 -0.00021 -0.00024 -0.00016 -0.00019 0.00005 0.00005 0.00000 0.00000 -0.00004 -0.00005 0.00001 0.00000 0.00005 0.00011 0.00002 0.00007 0.00005 0.00002 0.00008 0.00005 -0.00005 -0.00002 -0.00009 -0.00005 -0.00015 -0.00017 -0.00012 -0.00014 0.00002 0.00003 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00006 -0.00007 0.00000 -0.00002 0.00008 0.00008 0.00001 0.00002 0.00005 0.00005 -0.00003 -0.00003 -0.00006 -0.00006 0.00003 0.00003 2.64223 2.77256 2.64176 2.77228 2.42002 2.83769 2.69387 2.68418 2.76372 2.70337 2.68962 2.80511 2.59373 2.07999 2.65289 2.06752 2.65750 2.06964 2.64492 2.06961 2.66307 2.07257 2.06814 2.68110 2.68400 2.68774 2.67923 2.06748 2.06744 2.06767 2.06686 2.09162 2.07787 2.09158 2.09187 2.09184 2.07770 2.05610 2.05613 2.16965 2.05460 2.05893 2.15722 2.07527 2.05069 2.08946 2.10920 2.08453 2.23333 2.03669 2.01316 2.11326 2.10888 2.06103 2.12528 2.04899 2.10892 2.11698 2.09194 2.07427 2.12958 2.07393 2.07967 2.10137 2.07505 2.10676 2.01318 2.17504 2.09496 2.01031 2.17852 2.09436 2.09315 2.12102 2.06902 2.08078 2.08820 2.11420 2.09509 2.12203 2.06607 2.07968 2.08759 2.11592 1.94107 1.83309 1.94109 1.91606 1.91503 1.91600 1.94073 1.94075 1.83347 1.91529 1.91608 1.91602 3.14101 -0.00049 -1.07087 3.14073 1.06920 -3.14141 0.00011 1.06953 -1.07039 3.14119 -3.12639 0.01585 0.01329 -3.12765 3.13956 -0.00010 -0.00012 -3.13977 -3.14038 0.00058 -0.00058 3.14038 0.00000 3.14145 -3.14119 0.00026 -3.14093 0.00056 0.00027 -3.14143 3.14098 -0.00036 -0.00024 -3.14157 0.00605 -3.13360 -3.13620 0.00733 -3.14056 -0.00095 0.00117 3.14079 0.00056 -3.14095 3.14027 -0.00124 0.00080 -3.14086 -3.14013 0.00139 -0.00003 3.14158 -3.14152 0.00009 -0.00003 -3.14149 3.14130 -0.00016 3.14135 -0.00032 -0.00033 3.14118 3.14116 -0.00036 -0.00034 3.14133 3.14127 -0.00034 -0.00025 3.14133 -3.14123 0.00023 0.00028 -3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.000851 0.000211 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.884772e-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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 18 19 19 19 20 20 20 13 19 14 20 6 6 8 9 7 10 11 12 12 21 15 22 16 23 17 24 18 25 26 15 16 17 18 27 28 29 30 31 32 33 34 35 36 1.3982 1.4671 1.398 1.467 1.2806 1.5016 1.4255 1.4204 1.4625 1.4306 1.4233 1.4844 1.3725 1.1007 1.4038 1.0941 1.4063 1.0952 1.3996 1.0952 1.4092 1.0968 1.0944 1.4188 1.4203 1.4223 1.4178 1.0941 1.094 1.0942 1.0937 1.1068 1.0996 1.1068 1.107 1.107 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 6 6 8 7 7 10 3 3 4 5 5 12 4 4 15 4 4 16 5 5 17 5 5 18 6 6 7 1 1 15 2 2 17 8 8 13 9 9 13 10 10 14 11 11 14 1 1 1 31 31 32 2 2 2 34 34 35 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 8 9 9 10 11 11 4 12 12 12 21 21 15 22 22 16 23 23 17 24 24 18 25 25 7 26 26 15 16 16 17 18 18 13 27 27 13 28 28 14 29 29 14 30 30 31 32 33 32 33 33 34 35 36 35 36 36 117.8073 117.8095 124.3137 117.7186 117.9676 123.6003 118.903 117.4967 119.7185 120.8466 119.4349 127.9615 116.6921 115.3464 121.0815 120.8286 118.0898 121.7698 117.3965 120.8337 121.2937 119.8585 118.8478 122.0154 118.8271 119.1574 120.3981 118.8937 120.7081 115.3461 124.6203 120.0335 115.1817 124.8189 119.9993 119.9282 121.5272 118.5445 119.2193 119.6479 121.1328 120.0388 121.5839 118.3773 119.156 119.6124 121.2317 111.2166 105.0293 111.2181 109.7808 109.7205 109.778 111.1983 111.1989 105.0519 109.7348 109.7811 109.7787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 13 20 20 14 14 14 8 8 9 9 6 6 9 9 6 6 8 8 10 10 11 11 7 7 11 11 7 7 10 10 3 3 4 4 5 5 21 21 4 4 22 22 4 4 23 23 5 5 24 24 5 5 25 25 1 1 16 16 1 1 15 15 2 2 18 18 2 2 17 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 13 13 19 19 19 14 14 20 20 20 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 15 16 31 32 33 17 18 34 35 36 3 12 3 12 15 22 15 22 16 23 16 23 12 21 12 21 17 24 17 24 18 25 18 25 7 26 7 26 6 26 6 26 13 27 13 27 13 28 13 28 14 29 14 29 14 30 14 30 8 27 8 27 9 28 9 28 10 29 10 29 11 30 11 179.9755 -0.0159 -61.3675 179.9392 61.2486 -179.9943 -0.0031 61.2878 -61.3199 179.9852 -179.1171 0.9222 0.7704 -179.1902 179.8804 -0.0086 -0.0069 -179.8958 -179.9282 0.0356 -0.0334 179.9304 -0.0027 179.9858 -179.9778 0.0107 -179.9645 0.0311 0.0109 -179.9936 179.9677 -0.0195 -0.0089 -179.9961 0.3556 -179.5323 -179.6842 0.428 -179.9419 -0.0561 0.0695 179.9553 0.0325 -179.9635 179.9244 -0.0715 0.0469 -179.9572 -179.9156 0.0802 -0.0003 180.0006 -179.9958 0.005 -0.0038 -179.9963 179.9834 -0.0092 179.9894 -0.0145 -0.0188 179.9773 179.9707 -0.0251 -0.0203 179.9839 179.9789 -0.022 -0.0128 179.9863 -179.9761 0.0163 0.0147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18009999999987 AuxInfo=1/0/N:20,19,10,11,7,8,9,17,18,15,16,12,5,4,14,13,6,3,2,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;s4;s5;s5;s6s7;s1;s2;s8s13;s9s13;s10s14;s11s14;s1;s2;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.150890 0.000000 6.303112 8.420044 0.000000 4.122170 8.865047 2.345916 0.000000 8.697957 4.150637 4.287810 4.951739 0.000000 5.605022 7.877669 1.226060 1.482853 3.799500 0.000000 7.654426 5.605045 2.852408 3.705249 1.454407 2.429518 0.000000 3.658409 8.672463 3.530351 1.380623 5.071381 2.467584 4.066203 0.000000 3.658488 10.133166 2.819261 1.380913 6.181922 2.467638 4.876712 2.415869 0.000000 8.552641 3.658132 5.151758 5.231359 1.394826 4.382794 2.468218 5.035025 6.522418 0.000000 10.022980 3.658587 5.097005 6.160078 1.394906 4.875454 2.467265 6.389287 7.325195 2.415942 0.000000 6.433416 6.423156 2.386929 2.543975 2.445066 1.490663 1.330370 2.919736 3.748356 2.901884 3.673447 0.000000 1.360846 11.004380 4.967013 2.761324 7.417434 4.244177 6.326418 2.416114 2.416022 7.367556 8.721652 5.109372 0.000000 10.965882 1.360822 7.062884 7.554316 2.789816 6.530633 4.244223 7.429095 8.817694 2.416017 2.416012 5.088738 9.779569 0.000000 2.386658 9.830633 4.701713 2.391185 6.409667 3.746635 5.456722 1.394832 2.789660 6.237404 7.748421 4.289776 1.395023 8.639089 0.000000 2.386721 11.140706 4.194249 2.391496 7.320093 3.746809 6.084913 2.789791 1.394949 7.489904 8.536775 4.891747 1.394877 9.858908 2.416045 0.000000 9.769577 2.386240 6.503008 6.606071 2.415912 5.771872 3.747065 6.331418 7.893587 1.394831 2.789627 4.287045 8.636589 1.394842 7.461854 8.826366 0.000000 11.079595 2.387003 6.459742 7.363419 2.416023 6.154346 3.746479 7.453770 8.568872 2.789739 1.394831 4.842763 9.817195 1.394945 8.764269 9.730515 2.415942 0.000000 1.426807 13.329889 6.889219 4.937982 9.746690 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13221 0.85946 0.94004 0.87973 0.98273 1.20984 1.28035 0.12529 0.38109 0.44060 1.13221 0.85946 0.94017 0.87947 0.97330 1.19872 1.30055 0.11685 0.36773 0.46292 1.13245 0.85924 0.97099 0.85173 1.34349 1.08165 0.97624 0.44593 0.19916 0.34697 1.17425 0.81381 0.75436 0.40772 0.92303 0.91387 0.82376 -0.09685 -0.20043 0.13684 1.17428 0.81391 0.75715 0.38010 0.92729 0.91868 0.80103 -0.15728 -0.30176 0.18363 1.17451 0.81371 0.78818 0.35438 0.94788 0.87591 0.69084 0.09999 0.05595 0.18265 1.17439 0.81388 0.76211 0.53194 0.93097 0.90454 0.78597 0.00589 0.16547 0.20358 1.17434 0.81394 0.75295 0.54622 0.93902 0.90945 0.78938 0.15478 0.07816 0.21221 1.17435 0.81392 0.75234 0.56345 0.91919 0.93461 0.77780 0.07929 0.19916 0.21241 1.17434 0.81398 0.75310 0.53900 0.94182 0.92829 0.76349 0.13877 0.07659 0.23286 1.17435 0.81394 0.75107 0.56632 0.92816 0.93938 0.76191 0.08140 0.19023 0.23483 1.17431 0.81392 0.75063 0.52741 0.91976 0.90489 0.82518 0.03524 0.14752 0.22416 1.17440 0.81397 0.78060 0.26172 0.83351 0.89709 0.83590 -0.08726 0.00240 0.14021 1.17439 0.81398 0.78031 0.25926 0.82477 0.92462 0.81926 -0.08578 -0.04157 0.17844 1.17429 0.81408 0.74788 0.52891 0.90773 0.92981 0.81432 0.02306 0.19768 0.23176 1.17426 0.81404 0.74593 0.52767 0.94438 0.89999 0.82074 0.13587 0.06468 0.25695 1.17430 0.81405 0.74762 0.53896 0.91406 0.94228 0.79374 0.03165 0.18936 0.24368 1.17426 0.81405 0.74579 0.52571 0.94806 0.91003 0.80758 0.11682 0.07274 0.27603 1.17427 0.81430 0.74891 0.67989 0.78741 0.93593 0.94536 0.11610 0.19345 0.16959 1.17427 0.81430 0.74887 0.68018 0.79439 0.90302 0.97123 0.12286 0.17464 0.18145 0.51645 0.21352 0.51970 0.21858 0.51575 0.20981 0.52106 0.24143 0.51950 0.23589 0.52064 0.22245 0.51564 0.23077 0.51991 0.22522 0.51554 0.23046 0.51983 0.22707 0.51630 0.25669 0.51626 0.23177 0.51639 0.25789 0.51637 0.25789 0.51626 0.25750 0.51616 0.23132 1.0736 -1.2377 -0.4498 1.6991 -61.4231 -124.2903 -119.5428 7.1394 8.6743 0.1473 40.3290 -22.5383 -17.7907 7.1394 8.6743 0.1473 5.4202 -19.6971 1.0623 18.1467 71.3270 -30.2042 -7.1868 3.0474 2.1898 6.9986 -8949.3972 -1185.9127 -214.1737 145.2857 306.5931 21.8549 -2.7507 -17.1557 -1.5018 -2480.3120 -2271.0619 -219.1805 7.5360 12.4370 -4.7263 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 0 252.18009999999987 AuxInfo=1/0/N:20,19,10,11,7,8,9,17,18,15,16,12,5,4,14,13,6,3,2,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;s4;s5;s5;s6s7;s1;s2;s8s13;s9s13;s10s14;s11s14;s1;s2;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.809550 0.000000 6.451150 8.536128 0.000000 4.242631 9.185141 2.408632 0.000000 9.109033 4.249044 4.294257 5.125655 0.000000 5.743699 8.082702 1.280606 1.501642 3.880952 0.000000 7.977207 5.711427 2.836807 3.836211 1.462497 2.479763 0.000000 3.679366 9.167447 3.726424 1.425544 5.446268 2.588548 4.409272 0.000000 3.751211 10.508930 2.800977 1.420412 6.360854 2.501338 4.980424 2.439049 0.000000 9.154291 3.677021 5.287802 5.546240 1.430557 4.580103 2.549707 5.496339 6.907510 0.000000 10.418053 3.752536 5.063559 6.319661 1.423294 4.949311 2.485320 6.787042 7.448790 2.439752 0.000000 6.627502 6.654400 2.406826 2.578618 2.548003 1.484410 1.372540 3.037001 3.855615 3.100387 3.793226 0.000000 1.398212 11.608552 5.067592 2.847652 7.791832 4.347554 6.614957 2.443588 2.438230 7.934508 9.073122 5.280209 0.000000 11.590536 1.397976 7.138417 7.851348 2.854690 6.706850 4.316278 7.922276 9.152632 2.444355 2.437797 5.297855 10.351294 0.000000 2.380413 10.434425 4.871982 2.463585 6.830862 3.866144 5.812777 1.403840 2.816906 6.788978 8.184191 4.440665 1.418781 9.230294 0.000000 2.495759 11.643407 4.207075 2.469534 7.590386 3.814529 6.265524 2.830084 1.406283 7.987627 8.749365 5.046110 1.420315 10.317673 2.459144 0.000000 10.439588 2.381019 6.629549 6.937595 2.466882 5.973618 3.824999 6.815721 8.305299 1.399632 2.815479 4.497267 9.259214 1.422285 8.061721 9.368515 0.000000 11.581799 2.495574 6.462643 7.585936 2.477576 6.275128 3.795437 7.911618 8.775115 2.831848 1.409230 5.015854 10.269201 1.417790 9.285824 10.041461 2.459569 0.000000 1.467139 14.062267 7.098305 5.154012 10.213356 6.610654 8.984601 4.895914 4.297549 10.388303 11.461902 7.680478 2.453858 12.803086 3.727203 2.892435 11.710816 12.690033 0.000000 14.043785 1.466982 9.332419 10.256647 5.163565 9.043556 6.587653 10.373763 11.522537 4.896024 4.302907 7.684362 12.799106 2.453550 11.683657 12.726135 3.728722 2.894991 15.249249 0.000000 8.344731 6.273622 2.428794 4.104535 2.190109 2.610523 1.100682 4.967831 5.009901 3.504997 2.657843 2.094952 6.951811 4.885164 6.343285 6.381522 4.656901 4.066155 9.213650 6.955482 0.000000 4.528183 8.289912 4.113940 2.197217 4.837567 2.848668 4.038590 1.094084 3.442204 4.659253 6.237439 2.720340 3.423078 7.103450 2.148064 3.923869 5.915015 7.242972 5.842772 9.554662 4.801839 0.000000 4.665839 10.708866 2.408720 2.156083 6.475915 2.647001 5.028492 3.420885 1.095207 7.225647 7.405158 4.126070 3.439928 9.323751 3.911792 2.180810 8.620288 8.783706 4.976018 11.613837 4.816288 4.337029 0.000000 8.295232 4.534180 5.205211 4.984987 2.192251 4.277985 2.798045 4.701099 6.393710 1.095192 3.439008 2.827292 7.140739 3.430475 5.915513 7.347516 2.153505 3.926950 9.586243 5.849400 3.880223 3.767690 6.861629 0.000000 10.613315 4.653104 4.774216 6.405629 2.175771 4.942032 2.678105 7.084973 7.383248 3.434779 1.096758 4.049972 9.234466 3.429538 8.487622 8.744405 3.912237 2.166762 11.550277 4.960392 2.378367 6.687116 7.178803 4.349271 0.000000 6.351917 6.526202 3.370728 2.773312 2.838983 2.229605 2.148435 2.673769 4.182148 2.849595 4.236608 1.094413 5.096202 5.255122 4.022683 5.163417 4.211248 5.268277 7.548349 7.703909 3.085351 2.001410 4.694898 2.212092 4.724356 0.000000 2.558078 10.637039 5.858582 3.462897 7.328823 4.768942 6.468447 2.184946 3.910697 7.079784 8.726387 5.108973 2.166417 9.515952 1.094064 3.440145 8.257351 9.725778 4.022553 11.954060 7.118392 2.491300 5.005712 6.109483 9.139823 4.491474 0.000000 2.788570 12.634044 4.832142 3.453042 8.519303 4.668519 7.147357 3.924041 2.167183 8.998871 9.615238 5.995674 2.195679 11.290806 3.457592 1.094041 10.388534 10.941538 2.590265 13.676541 7.146068 5.017889 2.508839 8.398654 9.524144 6.200012 4.350424 0.000000 10.681039 2.555101 7.459002 7.482363 3.466603 6.679481 4.727263 7.162385 8.885926 2.181814 3.909317 5.196757 9.586558 2.167797 8.306421 9.846381 1.094162 3.439080 12.015800 4.019615 5.638509 6.173363 9.305755 2.501256 5.006050 4.709339 8.359675 10.899766 0.000000 12.557376 2.791211 7.156182 8.487052 3.459558 7.115554 4.654348 8.903636 9.612824 3.925485 2.169196 5.946337 11.224374 2.194184 10.290315 10.918434 3.458942 1.093735 13.624008 2.596584 4.727439 8.279365 9.531640 5.020628 2.484039 6.289836 10.768212 11.778034 4.350246 0.000000 2.133769 14.211484 6.969944 5.207485 10.282109 6.598468 9.007756 5.127897 4.224944 10.544939 11.482893 7.748781 2.778748 12.927592 4.097181 2.880123 11.887257 12.743105 1.106847 15.357228 9.158180 6.116812 4.773056 9.794868 11.508951 7.709953 4.520149 2.386983 12.246342 13.645480 0.000000 2.048948 14.857580 8.158116 6.130217 11.115616 7.610445 9.935656 5.713132 5.361962 11.199269 12.398871 8.606379 3.326529 13.632742 4.428923 3.963541 12.488374 13.592334 1.099562 16.085346 10.220341 6.576917 6.071286 10.344054 12.535713 8.386440 4.482359 3.684367 12.723089 14.550894 1.804965 0.000000 2.133770 14.202095 6.973438 5.206310 10.276876 6.597832 9.005075 5.127182 4.223474 10.535179 11.480086 7.743991 2.777924 12.919432 4.096899 2.878306 11.876457 12.738603 1.106825 15.349960 9.159662 6.116746 4.771807 9.782503 11.509427 7.700195 4.520549 2.384206 12.232790 13.642601 1.810231 1.804915 0.000000 14.171397 2.133506 9.240239 10.300974 5.217048 9.038264 6.579552 10.502021 11.524232 5.128766 4.230357 7.736285 12.901553 2.777710 11.833770 12.760391 4.098901 2.882057 15.338816 1.106980 6.846616 9.731171 11.556887 6.123359 4.755661 7.845221 12.156640 13.682366 4.518103 2.391920 15.367104 16.200997 15.467493 0.000000 14.176595 2.133499 9.239726 10.303293 5.217733 9.039241 6.580536 10.508916 11.523517 5.129208 4.231046 7.737358 12.905780 2.777935 11.841229 12.760819 4.099103 2.882539 15.341519 1.106961 6.847738 9.741617 11.553138 6.123772 4.756504 7.845983 12.167047 13.680788 4.518061 2.392355 15.474670 16.204817 15.362510 1.810610 0.000000 14.855763 2.049047 10.361998 11.177642 6.138747 10.015308 7.584249 11.207295 12.474597 5.711574 5.366671 8.621806 13.646029 3.326356 12.481876 13.643471 4.429558 3.965739 16.099811 1.099471 8.007616 10.338191 12.611673 6.582981 6.055738 8.555711 12.683044 14.616342 4.478128 3.690738 16.234257 16.903283 16.225683 1.805003 1.804961 0.000000 1.3050452 0.0902241 0.0844837 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= 219 219 219 219 219 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 8952 LenP2D= 28557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.29D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 217 217 217 217 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -881.563698263495 -881.616310299046 -0.052612035550 -881.760880570192 -0.144570271146 -879.896790143457 1.864090426734 -881.664699484039 -1.767909340582 -881.859005811177 -0.194306327138 -881.867826751948 -0.008820940771 -881.869763142772 -0.001936390824 -881.870043503818 -0.000280361046 -881.870055834549 -0.000012330731 -881.870032810817 0.000023023732 -881.870032418475 0.000000392342 -881.870033210495 -0.000000792020 -881.870033245167 -0.000000034672 -881.870033289682 -0.000000044515 -881.870033292579 -0.000000002896 -881.870033292649 -0.000000000070 -881.870033292644 0.000000000005 -881.870033292646 -0.000000000003 -881.870033293 19 8.790627659933e+02 -4.742892196293e+03 1.638885773434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.22369380e-01 -4.86956354e-01 -1.76964329e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005441930 -0.031731174 0.010912734 0.007747868 -0.032444568 -0.006743299 0.003416012 0.068988715 0.005214444 0.035329526 0.016858170 -0.004907001 -0.020376612 0.013259632 0.004590160 0.000468501 -0.051739531 -0.007427772 0.032563009 0.004178147 0.003723127 -0.011000501 -0.025585569 0.006049189 -0.020716533 0.003536404 -0.004035886 0.013497632 -0.020170906 -0.004143872 0.008283894 0.001902260 0.003551761 -0.040410017 0.003925185 -0.001190075 -0.001767819 0.010938195 -0.004482545 0.002989319 0.013801696 0.002164629 0.006015353 -0.017451319 0.008918321 0.002688414 0.023950488 -0.008621195 -0.008412142 -0.015306518 -0.003784088 -0.004151197 0.023384148 0.004276003 -0.020565529 -0.004924251 -0.002090577 0.020787927 -0.002945863 -0.000549261 -0.004677306 0.007915638 0.001171309 0.006536290 0.000471863 0.000796562 0.004664722 0.005389343 -0.000262429 -0.006567348 0.000387411 0.000458747 -0.002668502 0.005314700 0.001265780 0.002246200 -0.007291151 -0.002934169 -0.003481386 -0.005260263 0.001788342 -0.006708544 -0.002076409 -0.000915835 0.003358426 -0.005166428 -0.000782606 0.006793018 -0.001029878 -0.000380703 -0.000364687 0.008942418 0.000556561 -0.000970329 -0.006105363 0.002153750 0.001020168 0.006342507 -0.006421810 -0.000671771 0.007171734 0.005474133 -0.000765546 0.008782713 -0.002055476 0.001311417 -0.006212179 -0.001336952 0.068988715 0.013894730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.902506411950 -881.902527041559 -0.000020629609 -881.902527087046 -0.000000045487 -881.902527090793 -0.000000003747 -881.902527132217 -0.000000041424 -881.902527134154 -0.000000001938 -881.902527134215 -0.000000000061 -881.902527134265 -0.000000000050 -881.902527134 8 8.775328886599e+02 -4.672288701952e+03 1.604580259345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806014 -18.801920 -18.727336 -9.977999 -9.973927 -9.970162 -9.960591 -9.956957 -9.921040 -9.918698 -9.917636 -9.917455 -9.915517 -9.914153 -9.914116 -9.911810 -9.910144 -9.908458 -9.907995 -9.900667 -0.981578 -0.977477 -0.920042 -0.789536 -0.780726 -0.727574 -0.699658 -0.692670 -0.686311 -0.677003 -0.648593 -0.638983 -0.584173 -0.564716 -0.555345 -0.548135 -0.519864 -0.492779 -0.486078 -0.476252 -0.453476 -0.438591 -0.430007 -0.423335 -0.419543 -0.414873 -0.406767 -0.403373 -0.386706 -0.381641 -0.379701 -0.375166 -0.359123 -0.356329 -0.353270 -0.349912 -0.330352 -0.329187 -0.327232 -0.315779 -0.304576 -0.302138 -0.289188 -0.283273 -0.275468 -0.244403 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0.892743 0.906963 0.915744 0.934558 0.951443 0.965514 0.991537 0.994156 1.010947 1.018093 1.036157 1.036240 1.040222 1.041048 1.047345 1.070678 1.079411 1.086581 1.104713 1.130838 1.136222 1.163345 1.177520 1.200640 1.227375 1.255948 1.284621 1.330734 1.355581 1.403952 1.449194 1.469071 1.525355 1.691133 1.770333 1.774039 22.248877 22.385522 22.488975 22.502372 22.506046 22.512174 22.559744 22.565954 22.571802 22.595782 22.646836 22.707260 22.719951 22.721848 22.763392 22.785424 22.793806 41.543746 41.547814 41.571801 29.116394 29.116412 29.117611 15.956974 15.956934 15.955861 15.958261 15.958266 15.954518 15.954475 15.954537 15.954263 15.954540 15.953700 15.954210 15.954199 15.953428 15.954113 15.954195 15.952896 2.545251 2.545049 2.580393 1.531859 1.558226 1.634839 1.709039 1.602894 1.607266 1.689113 1.656017 1.659273 1.683598 1.434343 1.525729 1.651439 1.469056 1.245036 1.458360 1.640698 1.360149 1.394573 1.412169 1.171923 1.170772 1.364257 1.353718 1.234841 1.254608 1.551419 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80601 -18.80192 -18.72734 -9.97800 -9.97393 -9.97016 -9.96059 -9.95696 -9.92104 -9.91870 -9.91764 -9.91745 -9.91552 -9.91415 -9.91412 -9.91181 -9.91014 -9.90846 -9.90800 -9.90067 -0.98158 -0.97748 -0.92004 -0.78954 -0.78073 -0.72757 -0.69966 -0.69267 -0.68631 -0.67700 -0.64859 -0.63898 -0.58417 -0.56472 -0.55535 -0.54813 -0.51986 -0.49278 -0.48608 -0.47625 -0.45348 -0.43859 -0.43001 -0.42334 -0.41954 -0.41487 -0.40677 -0.40337 -0.38671 -0.38164 -0.37970 -0.37517 -0.35912 -0.35633 -0.35327 -0.34991 -0.33035 -0.32919 -0.32723 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13233 0.85936 0.94632 0.90006 0.95609 1.17009 1.30213 0.14152 0.37528 0.47659 1.13234 0.85935 0.94647 0.90015 0.95771 1.16826 1.30209 0.14490 0.37059 0.47612 1.13253 0.85919 0.97254 0.86818 1.33655 1.04243 0.98733 0.47344 0.22199 0.37162 1.17435 0.81385 0.75071 0.47524 0.90769 0.90751 0.79310 -0.09588 -0.26167 0.23748 1.17434 0.81395 0.75424 0.42375 0.91361 0.90977 0.78920 -0.13691 -0.35276 0.21532 1.17458 0.81375 0.78537 0.36852 0.93435 0.85619 0.68998 0.04054 0.05218 0.18899 1.17444 0.81386 0.75876 0.57169 0.92496 0.96277 0.70161 -0.01833 0.17777 0.21316 1.17440 0.81398 0.75319 0.55532 0.93688 0.92433 0.74485 0.11305 0.05761 0.24290 1.17440 0.81395 0.75349 0.58111 0.91193 0.96644 0.72291 0.04070 0.18378 0.21177 1.17439 0.81400 0.75269 0.55822 0.93514 0.92396 0.74873 0.12886 0.08322 0.23864 1.17441 0.81396 0.75288 0.57782 0.91708 0.94140 0.74207 0.06924 0.16617 0.24132 1.17434 0.81390 0.74762 0.55436 0.91254 0.92841 0.78288 0.03144 0.10496 0.27370 1.17450 0.81398 0.77984 0.32090 0.80607 0.92006 0.79270 -0.07530 -0.05830 0.19857 1.17449 0.81400 0.77864 0.32286 0.79526 0.92887 0.79685 -0.07191 -0.05992 0.19864 1.17433 0.81407 0.74714 0.55366 0.90334 0.94007 0.78736 0.03527 0.17441 0.24847 1.17431 0.81408 0.74431 0.54601 0.94144 0.89864 0.79952 0.11542 0.04274 0.28563 1.17435 0.81406 0.74897 0.55415 0.90787 0.93964 0.77991 0.02896 0.16956 0.24611 1.17431 0.81409 0.74378 0.54590 0.93705 0.90198 0.80153 0.10963 0.05911 0.28341 1.17435 0.81431 0.74881 0.68877 0.75828 0.91014 0.96657 0.10639 0.18209 0.18724 1.17435 0.81431 0.74882 0.68909 0.77459 0.89364 0.96690 0.11621 0.17218 0.18646 0.50907 0.22005 0.51875 0.26153 0.50884 0.21180 0.51721 0.25319 0.51493 0.24753 0.51946 0.27613 0.51147 0.23722 0.51526 0.24185 0.51120 0.23604 0.51520 0.24111 0.51142 0.26295 0.51279 0.23998 0.51144 0.26303 0.51134 0.26336 0.51135 0.26334 0.51265 0.23864 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 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.259779 -0.257986 -0.265800 0.297630 0.495479 0.095548 -0.280685 -0.316520 -0.360491 -0.357858 -0.396352 -0.324145 0.326982 0.322221 -0.378130 -0.362092 -0.363572 -0.370786 -0.536963 -0.536566 0.270873 0.219721 0.279356 0.229593 0.237546 0.204411 0.251300 0.242894 0.252763 0.243690 0.225629 0.247236 0.225528 0.225300 0.225316 0.248710 0.00000 5.22512478e-01 -4.41674190e-01 1.60502153e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3281 -1.1226 0.0408 1.7395 -51.2867 -120.6932 -123.4466 5.8429 1.1997 0.0292 47.1888 -22.2177 -24.9711 5.8429 1.1997 0.0292 2.7767 -11.0342 11.5768 17.7044 94.7454 -1.4856 -3.4648 5.6034 4.9089 0.9661 -9294.2160 -1102.6390 -149.6231 70.9286 -13.9579 -21.2016 12.6775 -112.6400 13.5610 -2669.5459 -2538.7459 -220.8993 2.4846 -38.6461 -20.5080 0 -881.9025271 9.993E-9 7.646E-6 35.0837161,-16.5183206,-18.5653955,4.3440847,0.8919273,0.0217304 C01 [X(C17H16O3)] 0.5225125 -0.4416742 0.0160502 @ 0.000018774 -0.000011222 -0.000008154 -0.000031258 -0.000012294 -0.000005620 -0.000004370 0.000012167 -0.000002962 -0.000010848 0.000000989 0.000002079 0.000003389 0.000006916 0.000002731 0.000006217 -0.000017018 -0.000003847 0.000001725 0.000001968 0.000003725 0.000010247 0.000007870 -0.000001125 0.000011726 0.000001210 -0.000002543 -0.000001707 -0.000002666 -0.000002967 -0.000007228 -0.000002722 -0.000005242 0.000000269 0.000000369 -0.000000268 -0.000003252 0.000000300 0.000008996 0.000020164 -0.000001244 0.000008508 -0.000007472 0.000002127 0.000001690 -0.000003965 -0.000007519 -0.000003000 -0.000005391 0.000001805 0.000002097 0.000003413 -0.000008899 -0.000001410 -0.000022570 0.000020000 0.000004519 0.000027057 0.000025416 0.000003597 -0.000001159 -0.000000935 -0.000005128 -0.000000251 -0.000001935 0.000002689 -0.000003633 0.000000407 -0.000002504 0.000001397 -0.000001113 0.000001399 0.000001718 -0.000000086 -0.000003455 -0.000002908 -0.000000965 0.000000761 0.000002885 -0.000000158 0.000004119 0.000001631 0.000003846 -0.000000964 -0.000000406 -0.000000900 0.000003452 -0.000001775 0.000002985 -0.000001613 0.000003190 -0.000001268 -0.000001289 0.000000544 -0.000000902 0.000002581 0.000002125 -0.000004976 0.000000146 -0.000004068 -0.000003087 -0.000001878 -0.000001967 -0.000006098 -0.000000270 -0.000002243 -0.000002368 0.000001150 252.18009999999987 AuxInfo=1/0/N:20,19,10,11,7,8,9,17,18,15,16,12,5,4,14,13,6,3,2,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;s4;s5;s5;s6s7;s1;s2;s8s13;s9s13;s10s14;s11s14;s1;s2;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000098182 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:20,19,10,11,7,8,9,17,18,15,16,12,5,4,14,13,6,3,2,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;s4;s5;s5;s6s7;s1;s2;s8s13;s9s13;s10s14;s11s14;s1;s2;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3729.inp" -scrdir="/scratch/" chk=000098182-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000098182 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000035 0.000011 0.056013 0.014128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.687868e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1308.2730152223 232 544 232 71 71 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 36 36 36 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 0 252.18009999999987 AuxInfo=1/0/N:20,19,10,11,7,8,9,17,18,15,16,12,5,4,14,13,6,3,2,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;s4;s5;s5;s6s7;s1;s2;s8s13;s9s13;s10s14;s11s14;s1;s2;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.809550 0.000000 6.451151 8.536128 0.000000 4.242631 9.185142 2.408632 0.000000 9.109032 4.249045 4.294256 5.125655 0.000000 5.743699 8.082703 1.280607 1.501642 3.880952 0.000000 7.977207 5.711427 2.836808 3.836212 1.462496 2.479764 0.000000 3.679366 9.167447 3.726424 1.425544 5.446268 2.588548 4.409272 0.000000 3.751211 10.508930 2.800977 1.420412 6.360854 2.501338 4.980424 2.439048 0.000000 9.154291 3.677021 5.287803 5.546240 1.430558 4.580104 2.549707 5.496339 6.907510 0.000000 10.418052 3.752536 5.063558 6.319661 1.423294 4.949311 2.485320 6.787042 7.448790 2.439752 0.000000 6.627502 6.654401 2.406826 2.578618 2.548003 1.484410 1.372541 3.037001 3.855615 3.100387 3.793226 0.000000 1.398212 11.608552 5.067592 2.847651 7.791832 4.347553 6.614957 2.443588 2.438229 7.934509 9.073122 5.280208 0.000000 11.590535 1.397976 7.138417 7.851348 2.854690 6.706850 4.316277 7.922276 9.152632 2.444355 2.437797 5.297855 10.351294 0.000000 2.380413 10.434425 4.871982 2.463584 6.830861 3.866144 5.812777 1.403840 2.816906 6.788978 8.184191 4.440665 1.418781 9.230294 0.000000 2.495759 11.643408 4.207075 2.469534 7.590386 3.814529 6.265524 2.830084 1.406282 7.987627 8.749365 5.046110 1.420314 10.317673 2.459144 0.000000 10.439587 2.381020 6.629549 6.937595 2.466883 5.973618 3.824999 6.815721 8.305299 1.399632 2.815480 4.497267 9.259214 1.422285 8.061720 9.368515 0.000000 11.581799 2.495574 6.462643 7.585936 2.477576 6.275129 3.795437 7.911618 8.775115 2.831848 1.409230 5.015855 10.269201 1.417790 9.285823 10.041461 2.459570 0.000000 1.467139 14.062267 7.098305 5.154012 10.213356 6.610654 8.984601 4.895914 4.297549 10.388303 11.461902 7.680478 2.453858 12.803085 3.727204 2.892435 11.710816 12.690033 0.000000 14.043784 1.466982 9.332419 10.256647 5.163565 9.043556 6.587653 10.373762 11.522537 4.896024 4.302907 7.684362 12.799105 2.453550 11.683656 12.726134 3.728722 2.894991 15.249249 0.000000 8.344731 6.273622 2.428795 4.104535 2.190109 2.610523 1.100683 4.967831 5.009902 3.504998 2.657842 2.094953 6.951811 4.885164 6.343285 6.381522 4.656901 4.066155 9.213650 6.955482 0.000000 4.528183 8.289912 4.113940 2.197217 4.837566 2.848667 4.038590 1.094084 3.442204 4.659253 6.237438 2.720339 3.423078 7.103449 2.148064 3.923869 5.915015 7.242972 5.842772 9.554661 4.801839 0.000000 4.665838 10.708865 2.408719 2.156083 6.475914 2.647000 5.028492 3.420885 1.095207 7.225647 7.405157 4.126069 3.439927 9.323750 3.911791 2.180810 8.620288 8.783706 4.976017 11.613836 4.816288 4.337028 0.000000 8.295232 4.534180 5.205211 4.984987 2.192252 4.277985 2.798045 4.701099 6.393710 1.095192 3.439008 2.827292 7.140740 3.430475 5.915513 7.347516 2.153505 3.926951 9.586243 5.849400 3.880223 3.767690 6.861629 0.000000 10.613315 4.653104 4.774216 6.405630 2.175771 4.942033 2.678106 7.084973 7.383249 3.434780 1.096758 4.049973 9.234466 3.429537 8.487622 8.744406 3.912238 2.166762 11.550277 4.960392 2.378367 6.687116 7.178803 4.349272 0.000000 6.351916 6.526203 3.370728 2.773312 2.838984 2.229605 2.148435 2.673769 4.182148 2.849596 4.236608 1.094413 5.096202 5.255122 4.022682 5.163416 4.211249 5.268278 7.548349 7.703909 3.085351 2.001410 4.694897 2.212093 4.724357 0.000000 2.558078 10.637039 5.858582 3.462897 7.328823 4.768942 6.468447 2.184947 3.910698 7.079784 8.726386 5.108973 2.166418 9.515952 1.094065 3.440145 8.257350 9.725778 4.022554 11.954059 7.118392 2.491300 5.005712 6.109483 9.139824 4.491474 0.000000 2.788570 12.634045 4.832142 3.453042 8.519303 4.668519 7.147357 3.924041 2.167183 8.998871 9.615238 5.995674 2.195679 11.290805 3.457592 1.094041 10.388534 10.941538 2.590265 13.676541 7.146069 5.017889 2.508839 8.398654 9.524144 6.200012 4.350424 0.000000 10.681039 2.555102 7.459002 7.482363 3.466603 6.679480 4.727263 7.162385 8.885925 2.181813 3.909317 5.196757 9.586558 2.167796 8.306421 9.846380 1.094161 3.439080 12.015799 4.019615 5.638509 6.173362 9.305754 2.501255 5.006049 4.709339 8.359675 10.899765 0.000000 12.557375 2.791211 7.156181 8.487052 3.459557 7.115554 4.654347 8.903636 9.612824 3.925484 2.169196 5.946337 11.224374 2.194184 10.290314 10.918433 3.458942 1.093734 13.624008 2.596583 4.727439 8.279364 9.531639 5.020627 2.484038 6.289836 10.768212 11.778034 4.350246 0.000000 2.133769 14.211484 6.969944 5.207484 10.282109 6.598467 9.007755 5.127897 4.224944 10.544939 11.482892 7.748780 2.778748 12.927592 4.097181 2.880123 11.887257 12.743104 1.106847 15.357228 9.158180 6.116812 4.773056 9.794867 11.508951 7.709952 4.520149 2.386983 12.246342 13.645480 0.000000 2.048948 14.857581 8.158116 6.130217 11.115616 7.610445 9.935656 5.713133 5.361962 11.199270 12.398871 8.606379 3.326530 13.632743 4.428924 3.963541 12.488374 13.592334 1.099562 16.085346 10.220342 6.576918 6.071286 10.344054 12.535714 8.386440 4.482360 3.684367 12.723089 14.550894 1.804966 0.000000 2.133770 14.202095 6.973438 5.206309 10.276876 6.597832 9.005074 5.127182 4.223474 10.535179 11.480085 7.743990 2.777924 12.919432 4.096899 2.878305 11.876457 12.738602 1.106825 15.349960 9.159662 6.116746 4.771807 9.782503 11.509427 7.700194 4.520549 2.384206 12.232789 13.642600 1.810232 1.804915 0.000000 14.171397 2.133506 9.240239 10.300974 5.217048 9.038264 6.579551 10.502021 11.524232 5.128765 4.230357 7.736286 12.901553 2.777710 11.833769 12.760391 4.098901 2.882057 15.338816 1.106979 6.846616 9.731171 11.556886 6.123359 4.755661 7.845221 12.156640 13.682366 4.518103 2.391921 15.367104 16.200997 15.467493 0.000000 14.176594 2.133498 9.239726 10.303293 5.217733 9.039241 6.580535 10.508915 11.523516 5.129208 4.231046 7.737358 12.905779 2.777935 11.841229 12.760819 4.099103 2.882539 15.341518 1.106961 6.847737 9.741616 11.553137 6.123771 4.756504 7.845983 12.167047 13.680788 4.518061 2.392355 15.474669 16.204817 15.362510 1.810611 0.000000 14.855762 2.049047 10.361998 11.177642 6.138747 10.015308 7.584249 11.207294 12.474597 5.711573 5.366671 8.621806 13.646029 3.326356 12.481875 13.643470 4.429558 3.965739 16.099811 1.099472 8.007616 10.338190 12.611672 6.582981 6.055737 8.555711 12.683044 14.616342 4.478128 3.690739 16.234257 16.903283 16.225683 1.805003 1.804962 0.000000 C17H16O3 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 0 252.18009999999987 AuxInfo=1/0/N:20,19,10,11,7,8,9,17,18,15,16,12,5,4,14,13,6,3,2,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4;s4;s5;s5;s6s7;s1;s2;s8s13;s9s13;s10s14;s11s14;s1;s2;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3050451 0.0902241 0.0844837 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= 11628 NPrTT= 59808 LenC2= 8952 LenP2D= 28557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.29D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 217 217 217 217 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -881.615801287520 -881.657769940804 -0.041968653284 -881.507855245176 0.149914695628 -881.732521310851 -0.224666065676 -881.844380347691 -0.111859036839 -881.896544081304 -0.052163733614 -881.900195239009 -0.003651157705 -881.902201061342 -0.002005822334 -881.902389636349 -0.000188575007 -881.902422337236 -0.000032700887 -881.902423781719 -0.000001444483 -881.902524860370 -0.000101078651 -881.902524235710 0.000000624660 -881.902525174915 -0.000000939205 -881.902525187278 -0.000000012363 -881.902525231759 -0.000000044480 -881.902525234476 -0.000000002717 -881.902525234575 -0.000000000100 -881.902525234624 -0.000000000049 -881.902525234667 -0.000000000043 -881.902525235 20 8.775329025619e+02 -4.672288710242e+03 1.604580267223e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605281. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 1.65D+03 3.44D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 3.39D+02 2.98D+00. 108 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.35D+00 9.39D-02. 108 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 7.74D-04 2.70D-03. 81 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.03D-07 2.55D-05. 15 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 7.19D-12 2.63D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.84D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 530 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 487.003 0.962 189.334 0.285 0.033 85.408 834.251 9.684 446.717 0.650 0.101 127.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2229.400S 2017-06-21T15:32:21.000+02:00 -18.80601 -18.80192 -18.72734 -9.97800 -9.97393 -9.97016 -9.96059 -9.95696 -9.92104 -9.91870 -9.91763 -9.91745 -9.91552 -9.91415 -9.91412 -9.91181 -9.91014 -9.90846 -9.90800 -9.90067 -0.98158 -0.97748 -0.92004 -0.78954 -0.78073 -0.72757 -0.69966 -0.69267 -0.68631 -0.67700 -0.64859 -0.63898 -0.58417 -0.56472 -0.55535 -0.54813 -0.51986 -0.49278 -0.48608 -0.47625 -0.45348 -0.43859 -0.43001 -0.42334 -0.41954 -0.41487 -0.40677 -0.40337 -0.38671 -0.38164 -0.37970 -0.37517 -0.35912 -0.35633 -0.35327 -0.34991 -0.33035 -0.32919 -0.32723 -0.31578 -0.30458 -0.30214 -0.28919 -0.28327 -0.27547 -0.24440 -0.23792 -0.23337 -0.19967 -0.19122 -0.18734 -0.10093 -0.05030 -0.04649 -0.04087 0.00046 0.03349 0.03732 0.04542 0.07891 0.08252 0.08654 0.08739 0.10416 0.10439 0.12102 0.12751 0.13505 0.14180 0.14689 0.15555 0.15797 0.15976 0.16337 0.16410 0.17130 0.17686 0.18403 0.18973 0.19643 0.20083 0.20800 0.22217 0.22572 0.22580 0.23732 0.25414 0.26001 0.26083 0.27573 0.27758 0.28180 0.28213 0.28466 0.28833 0.29252 0.29692 0.30421 0.31207 0.31741 0.32793 0.33391 0.33765 0.34056 0.35337 0.35699 0.35757 0.36795 0.37478 0.37956 0.38051 0.38510 0.39070 0.39310 0.39517 0.40205 0.41117 0.41374 0.41877 0.42487 0.42695 0.42945 0.43543 0.44044 0.45219 0.47633 0.48351 0.48636 0.49673 0.49972 0.51971 0.52038 0.53358 0.55104 0.56521 0.59919 0.60359 0.60917 0.62010 0.63808 0.65095 0.65762 0.68093 0.70512 0.71907 0.72961 0.73863 0.76673 0.77065 0.77172 0.77643 0.79994 0.82794 0.84864 0.85229 0.87054 0.89274 0.90696 0.91574 0.93456 0.95144 0.96551 0.99154 0.99415 1.01095 1.01809 1.03616 1.03624 1.04022 1.04105 1.04735 1.07067 1.07941 1.08658 1.10471 1.13083 1.13622 1.16335 1.17752 1.20064 1.22737 1.25595 1.28462 1.33073 1.35558 1.40395 1.44919 1.46907 1.52535 1.69113 1.77033 1.77404 22.24888 22.38552 22.48897 22.50237 22.50604 22.51217 22.55974 22.56595 22.57180 22.59578 22.64684 22.70726 22.71995 22.72185 22.76339 22.78542 22.79381 41.54375 41.54781 41.57180 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 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.259775 -0.257989 -0.265798 0.297648 0.495490 0.095545 -0.280677 -0.316530 -0.360497 -0.357864 -0.396361 -0.324150 0.326977 0.322239 -0.378136 -0.362095 -0.363573 -0.370798 -0.536971 -0.536562 0.270868 0.219725 0.279361 0.229594 0.237548 0.204411 0.251304 0.242897 0.252764 0.243687 0.225631 0.247236 0.225531 0.225297 0.225314 0.248710 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C C C C C C C C C -0.259775 -0.257989 -0.265798 0.297648 0.495490 0.095545 -0.009809 -0.096805 -0.081136 -0.128270 -0.158813 -0.119739 0.326977 0.322239 -0.126833 -0.119198 -0.110809 -0.127111 0.161427 0.162759 0.00000 -5.19437525e-01 -4.45584631e-01 4.77590398e-03 4.87002792e+02 9.62158302e-01 1.89333943e+02 2.84742081e-01 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