Gaussian 09 GINC-KIMIK2029 CBGUSER 000135255 EM64L-G09RevD.01 10-Jul-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 212.15929999999992 0 1 AuxInfo=1/0/N:15,12,14,17,13,16,10,4,11,3,8,5,9,6,7,1,2/CRV:7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:37O1OCCC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s6;s8;s5;s9s10;s3;s9;s8;s11;s2s13;s2;s3;s4;s4;s10;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-492.inp" -scrdir="/scratch/" chk=000135255.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 000135255 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 7 16 17 4 7 12 18 5 19 20 6 10 7 8 9 14 11 13 11 21 15 22 23 24 16 25 26 27 28 29 30 31 32 33 34 35 36 37 1.2181 1.4218 1.421 1.5464 1.5183 1.5194 1.0966 1.4958 1.0952 1.0952 1.3891 1.3856 1.4544 1.3827 1.3948 1.4905 1.4051 1.497 1.3989 1.0858 1.4951 1.0953 1.0946 1.0957 1.5296 1.0971 1.097 1.0946 1.0916 1.0945 1.0948 1.0962 1.0931 1.0966 1.0958 1.0942 1.0944 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 16 4 4 4 7 7 12 3 3 3 5 5 19 4 4 6 5 5 7 1 1 3 6 6 9 8 8 11 5 5 11 9 9 10 3 3 3 22 22 23 9 9 9 16 16 25 8 8 8 27 27 28 11 11 11 30 30 31 2 2 2 13 13 33 2 2 2 35 35 36 2 3 3 3 3 3 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 7 12 18 12 18 18 5 19 20 19 20 20 6 10 10 7 8 8 3 6 6 9 14 14 11 13 13 11 21 21 10 15 15 22 23 24 23 24 24 16 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 34 33 34 34 35 36 37 36 37 37 111.5104 104.8864 112.6674 109.5942 111.2508 108.0446 110.1838 104.1394 110.4491 112.1376 110.7176 110.3641 108.9811 112.955 127.332 119.7076 108.3173 123.0342 128.6486 125.9152 124.6459 109.438 117.3219 121.7835 120.8944 120.5641 119.8509 119.5849 118.6131 120.0766 121.3101 120.7589 120.6471 118.5939 110.754 110.8201 111.3886 108.0842 107.3368 108.3169 112.7725 111.2294 111.8399 108.7575 110.4553 101.1603 110.08 114.563 110.9802 108.3412 108.9228 103.6628 110.6878 111.2914 111.6298 106.7983 109.9037 106.3315 109.6169 109.1424 109.2637 110.4471 110.661 107.6685 110.5477 110.5429 108.3348 110.1852 108.5812 108.5828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 16 16 16 7 7 7 12 12 12 18 18 18 4 4 12 12 18 18 4 4 4 7 7 7 18 18 18 3 3 19 19 20 20 4 4 10 10 4 4 6 6 5 5 8 8 5 5 7 7 6 6 14 14 6 6 6 9 9 9 8 8 13 13 8 8 8 11 11 11 5 5 21 21 9 9 9 10 10 10 9 9 9 25 25 25 26 26 26 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 17 17 17 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 14 14 11 11 11 11 13 13 13 13 13 13 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 33 34 35 36 37 5 19 20 5 19 20 5 19 20 1 6 1 6 1 6 22 23 24 22 23 24 22 23 24 6 10 6 10 6 10 7 8 7 8 11 21 11 21 1 3 1 3 9 14 9 14 11 13 11 13 27 28 29 27 28 29 10 15 10 15 16 25 26 16 25 26 9 15 9 15 30 31 32 30 31 32 2 33 34 2 33 34 2 33 34 -179.8913 -58.8075 58.6853 61.148 -61.1274 -179.9893 -4.9534 -123.8534 114.3807 -126.1148 114.9852 -6.7807 110.8218 -8.0782 -129.8442 -175.5424 4.8124 -53.4535 126.9013 67.6142 -112.031 -179.9228 -59.9728 60.6934 62.6167 -177.4333 -56.7671 -57.1891 62.7609 -176.5729 3.7106 -177.1479 122.4273 -58.4312 -116.8213 62.3202 -0.7552 179.2024 -179.9693 -0.0116 -179.2082 0.6294 -0.1183 179.7193 177.683 -2.6662 -2.2715 177.3792 0.1246 179.953 -179.9269 -0.0984 -0.107 179.8255 -179.9371 -0.0045 80.7374 -156.8879 -39.9248 -99.4402 22.9345 139.8976 -0.0197 -179.9044 -179.9524 0.1629 -89.927 147.5788 35.283 90.0062 -32.488 -144.7838 0.1338 -179.9791 -179.7017 0.1853 66.7566 -174.6416 -56.0094 -113.1305 5.4712 124.1034 178.4409 58.1484 -60.9804 -57.6895 -177.982 62.8892 52.4823 -67.8102 173.061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 222 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= 10153 NPrTT= 51138 LenC2= 9158 LenP2D= 29884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.40D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00153 0.00236 0.00410 0.00817 0.00947 0.01240 0.01348 0.01405 0.01517 0.01567 0.01705 0.01864 0.02009 0.02068 0.02182 0.02221 0.02588 0.03786 0.04104 0.04375 0.04590 0.05362 0.05387 0.05606 0.05684 0.05734 0.05768 0.06352 0.07113 0.07199 0.07232 0.07351 0.08207 0.08983 0.09231 0.10078 0.10575 0.11175 0.13036 0.13624 0.14129 0.15475 0.15817 0.15933 0.15997 0.16000 0.16003 0.16008 0.16009 0.16023 0.16040 0.16091 0.16100 0.16218 0.20477 0.21260 0.22075 0.23375 0.23831 0.24718 0.24952 0.24998 0.25086 0.25265 0.26332 0.27433 0.29092 0.29553 0.30065 0.31927 0.32400 0.32823 0.33054 0.33542 0.33782 0.33941 0.34044 0.34103 0.34129 0.34155 0.34179 0.34195 0.34219 0.34255 0.34266 0.34291 0.34319 0.34321 0.34432 0.34462 0.34493 0.34713 0.35215 0.35311 0.35609 0.40516 0.41616 0.42261 0.43612 0.45526 0.46704 0.49650 0.49775 0.90866 RFO step: Lambda=-4.86492862D-08. 1 2 0.00100246 0.00000064 0.00000055 0.00000015 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 A67 A68 A69 A70 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 2.39063 2.76948 2.76140 2.93856 2.93152 2.91472 2.09825 2.87761 2.08897 2.09384 2.68443 2.65233 2.81526 2.69462 2.69714 2.87220 2.71179 2.88063 2.68016 2.07211 2.87240 2.08608 2.08817 2.08939 2.91359 2.08593 2.08538 2.09324 2.08830 2.07874 2.09202 2.08417 2.08892 2.10333 2.10442 2.09997 2.10043 2.08127 1.95855 1.83637 2.01946 1.90780 1.95836 1.84319 1.89035 1.82922 1.96705 1.92656 1.95563 1.92560 1.86104 1.95251 2.23560 2.09484 1.89860 2.12119 2.26338 2.15376 2.24040 1.88896 2.05965 2.10555 2.11795 2.10024 2.09316 2.08954 2.09299 2.10418 2.08600 2.09737 2.11304 2.07264 1.92027 1.93895 1.93438 1.89741 1.88331 1.88810 1.95501 1.94327 1.93990 1.87918 1.88063 1.86172 1.93176 1.95062 1.93294 1.86288 1.87966 1.90327 1.94408 1.93562 1.95861 1.87754 1.86214 1.88193 1.86839 1.92466 1.92231 1.93331 1.93545 1.88027 1.94655 1.94690 1.85691 1.89592 1.90844 1.90846 -3.13004 -1.02553 1.04740 1.06152 -1.06196 3.14127 -0.17934 -2.31052 1.89389 -2.35133 1.80067 -0.27810 1.79288 -0.33830 -2.41708 -2.98775 0.16570 -0.77774 2.37571 1.27818 -1.85155 3.03025 -1.15093 0.94876 0.92294 3.02495 -1.15855 -1.10474 0.99727 3.09695 0.13921 -3.02621 2.27782 -0.88760 -1.93467 1.18310 -0.03619 3.11165 3.12706 -0.00828 -3.11673 0.01995 -0.00068 3.13601 3.07000 -0.08421 -0.07851 3.05046 0.01537 -3.11660 -3.11854 0.03267 -0.01378 3.10434 3.11812 -0.04695 1.96173 -2.24761 -0.12170 -1.16992 0.90393 3.02984 0.00536 -3.11823 -3.11281 0.04679 -1.55621 2.62162 0.54864 1.56205 -0.54331 -2.61628 0.00208 3.12608 -3.13466 -0.01066 1.13140 -3.06118 -0.95518 -1.99243 0.09817 2.20417 -3.12430 1.05990 -1.02692 -0.98215 -3.08114 1.11522 1.01997 -1.07902 3.11734 -0.00006 -0.00004 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00004 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 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 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00002 -0.00001 0.00011 0.00006 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00004 0.00002 0.00006 -0.00003 0.00005 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00009 0.00005 0.00003 -0.00002 0.00000 0.00003 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00013 0.00007 0.00006 0.00000 -0.00007 0.00000 -0.00003 0.00000 0.00010 0.00002 -0.00005 0.00003 0.00004 0.00000 -0.00004 0.00006 -0.00005 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00001 -0.00007 0.00010 0.00000 -0.00004 0.00000 0.00001 0.00012 -0.00005 -0.00005 0.00000 0.00010 -0.00013 0.00005 0.00003 -0.00002 0.00012 -0.00014 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0.00001 -0.00018 0.00005 -0.00010 0.00012 0.00010 0.00012 -0.00010 -0.00001 -0.00002 0.00006 -0.00004 0.00000 -0.00002 0.00002 -0.00005 0.00001 0.00004 -0.00002 0.00014 -0.00012 -0.00001 -0.00002 0.00003 0.00003 -0.00007 0.00003 -0.00010 0.00013 0.00003 -0.00006 0.00002 -0.00003 0.00015 -0.00007 -0.00002 0.00000 -0.00002 -0.00004 0.00010 -0.00003 -0.00003 0.00009 -0.00009 -0.00004 0.00002 -0.00001 -0.00002 0.00003 -0.00004 0.00002 -0.00002 0.00006 0.00004 -0.00003 0.00007 -0.00012 -0.00001 0.00004 0.00005 -0.00006 0.00000 -0.00002 0.00076 0.00075 0.00066 0.00053 0.00059 0.00056 0.00085 0.00106 0.00102 0.00108 0.00129 0.00125 0.00102 0.00124 0.00119 -0.00055 -0.00077 -0.00064 -0.00086 -0.00065 -0.00087 -0.00117 -0.00122 -0.00115 -0.00107 -0.00112 -0.00105 -0.00111 -0.00116 -0.00109 -0.00066 -0.00058 -0.00093 -0.00085 -0.00079 -0.00071 0.00018 0.00015 0.00011 0.00008 -0.00011 -0.00011 -0.00002 -0.00002 0.00015 0.00038 0.00018 0.00042 -0.00013 -0.00041 -0.00017 -0.00045 0.00013 0.00011 0.00041 0.00039 -0.00080 -0.00064 -0.00073 -0.00109 -0.00093 -0.00102 -0.00008 0.00008 -0.00005 0.00011 0.00051 0.00045 0.00057 0.00048 0.00043 0.00054 0.00002 -0.00014 0.00002 -0.00014 -0.00075 -0.00071 -0.00070 -0.00059 -0.00055 -0.00054 0.00055 0.00051 0.00063 0.00056 0.00051 0.00064 0.00050 0.00045 0.00058 2.39053 2.76939 2.76129 2.93862 2.93163 2.91474 2.09822 2.87765 2.08897 2.09381 2.68436 2.65232 2.81540 2.69463 2.69723 2.87223 2.71176 2.88062 2.68016 2.07211 2.87239 2.08611 2.08816 2.08940 2.91350 2.08598 2.08537 2.09321 2.08829 2.07874 2.09202 2.08417 2.08894 2.10338 2.10445 2.09999 2.10046 2.08128 1.95864 1.83642 2.01947 1.90782 1.95814 1.84331 1.89037 1.82924 1.96687 1.92661 1.95553 1.92572 1.86114 1.95263 2.23550 2.09483 1.89858 2.12125 2.26334 2.15376 2.24038 1.88898 2.05960 2.10556 2.11799 2.10022 2.09331 2.08942 2.09298 2.10416 2.08603 2.09740 2.11297 2.07267 1.92017 1.93909 1.93441 1.89735 1.88333 1.88807 1.95516 1.94320 1.93988 1.87919 1.88061 1.86168 1.93186 1.95059 1.93291 1.86296 1.87957 1.90323 1.94410 1.93562 1.95858 1.87757 1.86210 1.88196 1.86837 1.92472 1.92235 1.93328 1.93552 1.88015 1.94654 1.94693 1.85697 1.89586 1.90845 1.90843 -3.12928 -1.02478 1.04806 1.06205 -1.06137 -3.14135 -0.17850 -2.30946 1.89491 -2.35026 1.80197 -0.27685 1.79390 -0.33707 -2.41588 -2.98830 0.16493 -0.77837 2.37485 1.27754 -1.85243 3.02908 -1.15214 0.94761 0.92187 3.02382 -1.15960 -1.10585 0.99611 3.09586 0.13855 -3.02678 2.27689 -0.88844 -1.93546 1.18239 -0.03601 3.11180 3.12717 -0.00821 -3.11684 0.01984 -0.00070 3.13599 3.07015 -0.08383 -0.07833 3.05088 0.01523 -3.11702 -3.11871 0.03222 -0.01365 3.10444 3.11854 -0.04656 1.96093 -2.24825 -0.12243 -1.17101 0.90300 3.02882 0.00528 -3.11814 -3.11286 0.04690 -1.55571 2.62207 0.54921 1.56253 -0.54288 -2.61574 0.00209 3.12593 -3.13464 -0.01080 1.13065 -3.06189 -0.95588 -1.99303 0.09762 2.20363 -3.12374 1.06041 -1.02629 -0.98159 -3.08063 1.11586 1.02047 -1.07856 3.11792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.004804 0.001003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.038936e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 7 16 17 4 7 12 18 5 19 20 6 10 7 8 9 14 11 13 11 21 15 22 23 24 16 25 26 27 28 29 30 31 32 33 34 35 36 37 1.2651 1.4655 1.4613 1.555 1.5513 1.5424 1.1103 1.5228 1.1054 1.108 1.4205 1.4036 1.4898 1.4259 1.4273 1.5199 1.435 1.5244 1.4183 1.0965 1.52 1.1039 1.105 1.1057 1.5418 1.1038 1.1035 1.1077 1.1051 1.1 1.107 1.1029 1.1054 1.113 1.1136 1.1113 1.1115 1.1014 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 16 4 4 4 7 7 12 3 3 3 5 5 19 4 4 6 5 5 7 1 1 3 6 6 9 8 8 11 5 5 11 9 9 10 3 3 3 22 22 23 9 9 9 16 16 25 8 8 8 27 27 28 11 11 11 30 30 31 2 2 2 13 13 33 2 2 2 35 35 36 2 3 3 3 3 3 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 7 12 18 12 18 18 5 19 20 19 20 20 6 10 10 7 8 8 3 6 6 9 14 14 11 13 13 11 21 21 10 15 15 22 23 24 23 24 24 16 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 34 33 34 34 35 36 37 36 37 37 112.2169 105.2164 115.7067 109.3089 112.2055 105.607 108.3089 104.8068 112.7036 110.3838 112.0495 110.3285 106.63 111.8706 128.0903 120.0254 108.7818 121.535 129.682 123.4015 128.3652 108.2292 118.0091 120.6391 121.3494 120.335 119.9294 119.7221 119.9197 120.5607 119.519 120.1703 121.0684 118.7535 110.0232 111.0939 110.8318 108.7136 107.9055 108.1799 112.0138 111.3412 111.1483 107.6694 107.7522 106.6688 110.6817 111.7622 110.7493 106.7351 107.6966 109.0493 111.3878 110.9031 112.2199 107.575 106.6929 107.8269 107.0509 110.2747 110.1404 110.7707 110.8931 107.7314 111.5289 111.5489 106.3933 108.6284 109.3457 109.3466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 16 16 16 7 7 7 12 12 12 18 18 18 4 4 12 12 18 18 4 4 4 7 7 7 18 18 18 3 3 19 19 20 20 4 4 10 10 4 4 6 6 5 5 8 8 5 5 7 7 6 6 14 14 6 6 6 9 9 9 8 8 13 13 8 8 8 11 11 11 5 5 21 21 9 9 9 10 10 10 9 9 9 25 25 25 26 26 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 17 17 17 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 14 14 11 11 11 11 13 13 13 13 13 13 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 33 34 35 36 37 5 19 20 5 19 20 5 19 20 1 6 1 6 1 6 22 23 24 22 23 24 22 23 24 6 10 6 10 6 10 7 8 7 8 11 21 11 21 1 3 1 3 9 14 9 14 11 13 11 13 27 28 29 27 28 29 10 15 10 15 16 25 26 16 25 26 9 15 9 15 30 31 32 30 31 32 2 33 34 2 33 34 2 33 -179.3382 -58.7588 60.0114 60.8209 -60.8458 -180.0185 -10.2756 -132.3832 108.5118 -134.7214 103.171 -15.934 102.7244 -19.3832 -138.4883 -171.1853 9.4938 -44.5611 136.1181 73.2346 -106.0863 173.6205 -65.9432 54.36 52.8804 173.3168 -66.38 -63.2972 57.1392 177.4424 7.9763 -173.3888 130.5096 -50.8555 -110.8483 67.7866 -2.0735 178.2845 179.1674 -0.4746 -178.5757 1.1432 -0.039 179.6799 175.898 -4.8251 -4.4984 174.7785 0.8806 -178.5683 -178.6791 1.8721 -0.7896 177.8654 178.6552 -2.6898 112.3987 -128.7786 -6.9727 -67.0316 51.7912 173.5971 0.307 -178.6613 -178.3507 2.6809 -89.1645 150.2075 31.4347 89.4988 -31.1292 -149.902 0.119 179.111 -179.6028 -0.6107 64.8247 -175.3926 -54.7278 -114.158 5.6247 126.2895 -179.009 60.7278 -58.8384 -56.2731 -176.5363 63.8975 58.4401 -61.8231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:15,12,14,17,13,16,10,4,11,3,8,5,9,6,7,1,2/CRV:7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:37O1OCCC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s6;s8;s5;s9s10;s3;s9;s8;s11;s2s13;s2;s3;s4;s4;s10;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.233072 0.000000 2.441056 8.215366 0.000000 3.614368 7.887626 1.546354 0.000000 3.472438 6.428128 2.399742 1.495818 0.000000 2.369229 5.846214 2.427002 2.405749 1.389052 0.000000 1.218076 7.029415 1.518331 2.429587 2.305332 1.454394 0.000000 3.011706 4.561691 3.778327 3.723683 2.436248 1.382688 2.557139 0.000000 4.382610 3.752930 4.750582 4.266076 2.781119 2.372278 3.772666 1.394806 0.000000 4.718653 5.898857 3.758649 2.582874 1.385620 2.399389 3.618459 2.829833 2.437610 0.000000 5.074818 4.584309 4.742315 3.823767 2.394466 2.744016 4.181101 2.431678 1.405124 1.398922 0.000000 3.010484 9.393194 1.519436 2.551640 3.564225 3.568868 2.507263 4.842043 5.854740 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0.93084 0.21532 0.21508 0.23524 1.17438 0.81412 0.74882 0.58484 0.75388 0.94683 0.90742 0.01943 0.22632 0.12105 1.17429 0.81431 0.75034 0.64264 0.88887 0.95403 0.82326 0.15999 0.17979 0.12059 0.51636 0.22474 0.51603 0.24856 0.51488 0.24186 0.52192 0.22218 0.51254 0.24096 0.51539 0.26233 0.51380 0.26625 0.51743 0.23932 0.51538 0.22908 0.51040 0.23839 0.51833 0.24442 0.50901 0.21991 0.51218 0.24672 0.51618 0.24419 0.51464 0.25160 0.52275 0.26991 0.52393 0.27745 0.51970 0.27799 0.51989 0.28077 0.51775 0.24590 -0.8516 3.2780 -1.7403 3.8078 -97.1612 -104.5930 -100.0701 8.3742 5.1909 1.1841 3.4469 -3.9849 0.5380 8.3742 5.1909 1.1841 18.6081 31.3735 3.8507 -20.0212 16.6282 -47.3994 5.7662 -4.2793 -1.7950 -7.8954 -5048.4783 -1379.8311 -313.5914 96.9374 159.0740 49.7639 1.5840 -40.5508 -0.5946 -1147.1229 -907.6448 -275.7680 38.0305 -7.0293 -8.3206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:15,12,14,17,13,16,10,4,11,3,8,5,9,6,7,1,2/CRV:7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:37O1OCCC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s6;s8;s5;s9s10;s3;s9;s8;s11;s2s13;s2;s3;s4;s4;s10;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.495277 0.000000 2.483472 8.342264 0.000000 3.681367 8.004954 1.555018 0.000000 3.594359 6.517521 2.438685 1.522763 0.000000 2.481798 5.956461 2.464108 2.438921 1.420541 0.000000 1.265068 7.178343 1.551296 2.467971 2.366450 1.489769 0.000000 3.188253 4.637857 3.862915 3.792097 2.483961 1.425931 2.639231 0.000000 4.587724 3.792943 4.851423 4.350881 2.839655 2.445784 3.883040 1.427266 0.000000 4.867416 5.957423 3.813350 2.631682 1.403552 2.446064 3.696848 2.868663 2.473159 0.000000 5.273313 4.628780 4.830987 3.898426 2.442801 2.821787 4.292669 2.482984 1.435015 1.418282 0.000000 3.002998 9.644072 1.542403 2.622560 3.715777 3.703450 2.567896 5.038077 6.091746 5.045492 6.093116 0.000000 5.677890 2.418701 6.300666 5.874288 4.363557 3.849558 5.189188 2.555738 1.524364 3.864163 2.559694 7.513019 0.000000 3.085717 4.588577 4.650981 4.987002 3.873737 2.559765 3.156146 1.519904 2.569900 4.388286 3.884984 5.633926 2.979282 0.000000 6.789275 4.558038 6.255428 5.160187 3.823260 4.341502 5.808303 3.881317 2.573130 2.529034 1.520009 7.493557 2.975916 5.142452 0.000000 6.291016 1.465548 6.947103 6.590477 5.123569 4.609116 5.860080 3.382659 2.542195 4.625967 3.388551 8.296829 1.541806 3.614212 3.615427 0.000000 8.372505 1.461269 9.227170 8.941094 7.507142 6.957852 8.100037 5.714776 4.966318 6.966023 5.714765 10.597848 3.753977 5.594866 5.584198 2.429536 0.000000 2.844615 8.602328 1.110348 2.189246 3.047500 3.057536 2.136870 4.369645 5.351590 4.338221 5.338529 2.165150 6.758351 5.077958 6.733557 7.180210 9.337202 0.000000 4.507022 8.426516 2.228674 1.105435 2.191951 3.260085 3.323438 4.538908 4.939587 2.949790 4.295019 3.262436 6.441071 5.786323 5.393891 6.981744 9.247093 2.374638 0.000000 4.259588 8.629884 2.201370 1.108015 2.172282 3.119402 3.133745 4.398937 4.868578 3.020680 4.310038 2.654472 6.372975 5.589859 5.451226 7.267203 9.666716 3.022271 1.775036 0.000000 5.768159 6.717090 4.338204 2.911673 2.176540 3.444664 4.542041 3.965115 3.463831 1.096514 2.178616 5.469645 4.736898 5.484701 2.716251 5.433045 7.673820 4.813120 2.927672 3.098938 0.000000 2.707633 9.925365 2.182568 3.558191 4.469735 4.142113 2.761149 5.354662 6.563697 5.852969 6.771490 1.103905 7.896491 5.665257 8.232077 8.620546 10.834693 2.520623 4.187859 3.717473 6.390355 0.000000 4.031589 10.500839 2.197010 2.946944 4.306139 4.559797 3.528394 5.951228 6.906260 5.546317 6.733805 1.105011 8.374936 6.652675 8.057882 9.115020 11.418213 2.496753 3.264337 2.854950 5.782027 1.795102 0.000000 3.319350 9.659966 2.194182 2.855933 3.783408 3.795828 2.881187 5.036698 6.018953 5.008956 6.005209 1.105658 7.408869 5.645574 7.355666 8.370652 10.728280 3.094201 3.682178 2.515816 5.421133 1.786503 1.790507 0.000000 6.584429 2.598690 7.005478 6.388327 4.874322 4.598849 6.006559 3.428460 2.183303 4.112120 2.715361 8.178521 1.103827 3.978431 2.585248 2.151447 3.980475 7.532322 6.924414 6.759772 4.811450 8.652556 8.998972 7.979633 0.000000 5.546208 2.617856 6.561561 6.340795 4.887842 4.112539 5.281259 2.712563 2.180663 4.618968 3.430678 7.647006 1.103536 2.591634 3.972726 2.152324 3.987722 7.072242 7.033279 6.797936 5.564624 7.910743 8.594271 7.483440 1.770602 0.000000 3.684562 4.693844 5.319729 5.601298 4.475527 3.241313 3.834349 2.174004 2.935256 4.884170 4.265180 6.121661 3.058269 1.107692 5.392043 3.968612 5.843174 5.894666 6.495055 6.032574 5.957203 6.146515 7.179704 5.946898 3.889166 2.349594 0.000000 3.885346 3.869051 5.444218 5.751663 4.570127 3.345413 3.991620 2.185581 2.851660 4.920732 4.227892 6.536421 2.829872 1.105082 5.320007 3.011962 4.706646 5.708407 6.428866 6.456240 5.999304 6.533764 7.519924 6.646976 3.904989 2.434273 1.775707 0.000000 2.226637 5.587877 4.220050 4.891251 4.065730 2.647281 2.674512 2.169057 3.474176 4.879269 4.651000 5.057682 4.060668 1.100020 6.021004 4.593521 6.483548 4.576553 5.711942 5.520633 5.956444 4.909111 6.100290 5.163239 5.062095 3.681769 1.782640 1.795761 0.000000 7.225685 4.623946 6.854873 5.788342 4.448791 4.853277 6.316093 4.260486 2.931526 3.232467 2.182497 7.971759 3.029620 5.384780 1.107049 3.937726 5.792933 7.455114 6.153066 5.927561 3.430934 8.699824 8.588133 7.692484 2.312381 3.858997 5.407844 5.612639 6.327317 0.000000 7.316230 5.566813 6.409953 5.129013 4.008289 4.834503 6.224823 4.655668 3.484406 2.606861 2.173258 7.613856 4.063589 6.028309 1.102894 4.610283 6.488284 6.857049 5.187172 5.332484 2.325807 8.452028 8.040810 7.489383 3.675655 5.059617 6.332954 6.264978 6.822363 1.783054 0.000000 7.257452 3.869077 6.889314 5.893163 4.519463 4.881882 6.349736 4.241015 2.877530 3.311394 2.191613 8.224944 2.866930 5.345162 1.105411 3.043787 4.720503 7.241744 6.047648 6.322684 3.546580 8.899198 8.805890 8.181894 2.475429 3.942795 5.660216 5.292421 6.274387 1.774969 1.784595 0.000000 5.714722 2.125363 6.588329 6.458121 5.087633 4.370269 5.428998 3.191296 2.816298 4.870367 3.839366 7.944073 2.198442 3.146873 4.390062 1.113033 2.689447 6.706957 6.849410 7.242610 5.764722 8.151817 8.781609 8.126712 3.087766 2.514193 3.707921 2.333891 3.977309 4.832218 5.331748 3.901130 0.000000 6.722195 2.124114 7.011291 6.478789 5.049148 4.815368 6.124839 3.810791 2.803519 4.360472 3.185838 8.440853 2.200436 4.367341 3.154622 1.113609 2.697504 7.169223 6.706250 7.182070 5.005091 8.861423 9.158481 8.571709 2.529173 3.090426 4.845299 3.854852 5.286573 3.692496 4.003141 2.366020 1.798319 0.000000 8.012429 2.135884 9.031849 8.917002 7.554030 6.871105 7.862309 5.668479 5.174921 7.199694 6.057504 10.395032 4.118848 5.361075 6.170517 2.722818 1.111254 9.049782 9.221153 9.720899 7.980514 10.534301 11.226390 10.609239 4.598120 4.236964 5.718414 4.356063 6.118741 6.484765 7.076621 5.365054 2.505328 3.096598 0.000000 8.765309 2.136320 9.348438 8.935008 7.531630 7.167304 8.362888 6.045000 5.173463 6.867739 5.669325 10.784605 4.126862 6.164792 5.364461 2.723427 1.111499 9.399018 9.116153 9.680377 7.451926 11.097967 11.527808 10.960681 4.250984 4.612083 6.523895 5.334029 7.047436 5.691680 6.138705 4.376535 3.082740 2.514479 1.805383 0.000000 9.265330 2.063184 10.219475 9.933813 8.474569 7.899316 9.044431 6.599046 5.827215 7.898982 6.591317 11.554731 4.481802 6.375658 6.347887 3.351954 1.101360 10.370278 10.277061 10.616922 8.594879 11.774748 12.403776 11.634853 4.551781 4.566580 6.480995 5.488233 7.279806 6.410916 7.261821 5.485823 3.678542 3.683361 1.805201 1.805411 0.000000 0.9127921 0.2360845 0.1983341 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= 203 203 204 204 204 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 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= 10153 NPrTT= 51138 LenC2= 9103 LenP2D= 29538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.80D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 204 204 204 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -732.696722996301 -732.781235985825 -0.084512989523 -732.965080916238 -0.183844930413 -730.090343112739 2.874737803499 -732.698713750096 -2.608370637358 -733.030458875320 -0.331745125223 -733.050712569865 -0.020253694545 -733.051759036340 -0.001046466475 -733.052001442614 -0.000242406274 -733.052006418859 -0.000004976245 -733.052196756199 -0.000190337339 -733.052196868388 -0.000000112190 -733.052197018177 -0.000000149789 -733.052197140119 -0.000000121942 -733.052197146028 -0.000000005909 -733.052197146610 -0.000000000582 -733.052197146710 -0.000000000100 -733.052197146698 0.000000000012 -733.052197147 18 7.307182265236e+02 -4.126383473801e+03 1.453244571030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.35041878e-01 1.28968115e+00 -6.84668737e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013466538 -0.071637444 0.008931060 -0.009432713 -0.001000231 0.028478873 0.004470474 0.011844422 0.001240071 0.001946822 -0.004669309 -0.006707413 -0.000879423 0.016062171 -0.000881761 0.017311090 0.001887412 -0.003750330 -0.006718244 0.036381341 -0.008267533 -0.016448110 -0.011215577 0.002293665 -0.012291319 -0.000850369 0.004504039 0.003420728 0.005796065 -0.001777180 -0.001408980 0.014420924 -0.003053082 0.008941866 -0.006058945 0.000687769 -0.012930347 0.002107727 0.012367307 -0.002159664 -0.014153702 -0.007524896 0.000335530 0.009902684 -0.001597344 0.012597694 0.000921191 0.002939896 -0.011675988 -0.003654768 -0.003150958 0.002950093 -0.003388635 -0.005775763 0.002570802 0.007044126 -0.003891598 0.005455816 0.004177362 0.002542664 -0.000788339 0.007404596 -0.000851562 0.002083853 -0.005931223 0.000290850 0.005413363 0.004062440 -0.001299725 -0.001817934 0.002343672 0.005854095 -0.003634659 0.007992833 -0.002398151 0.000695274 -0.008724610 -0.002951993 0.003248783 -0.006138156 0.004886640 -0.008348700 0.004268608 0.003700817 0.009643692 -0.003329952 0.001969543 -0.006799291 0.000645230 0.005434208 0.003033581 0.004159008 -0.001010837 -0.008796004 -0.001550114 -0.000308092 0.007714506 -0.007330992 -0.006763782 0.002698332 0.010102713 -0.007813860 0.002586571 -0.007633546 -0.009483436 -0.001835560 0.006971087 -0.010224644 -0.004620131 -0.001228039 0.003362440 0.071637444 0.010478211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -733.072853456587 -733.072920428236 -0.000066971649 -733.072919351221 0.000001077015 -733.073089048737 -0.000169697516 -733.073089320025 -0.000000271288 -733.073089280207 0.000000039818 -733.073089355841 -0.000000075634 -733.073089367007 -0.000000011166 -733.073089367702 -0.000000000695 -733.073089367711 -0.000000000009 -733.073089367710 0.000000000001 -733.073089368 11 7.293259606985e+02 -4.075671396643e+03 1.428733907729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.761551 -18.743863 -9.976263 -9.945357 -9.936141 -9.926054 -9.923849 -9.919440 -9.915613 -9.909962 -9.907554 -9.906080 -9.905129 -9.899313 -9.898501 -9.884566 -9.880420 -0.936774 -0.930520 -0.800459 -0.757171 -0.715783 -0.705988 -0.674507 -0.640805 -0.629398 -0.626844 -0.594073 -0.572346 -0.550844 -0.521859 -0.508524 -0.478369 -0.449761 -0.434137 -0.422876 -0.416850 -0.405246 -0.402681 -0.393091 -0.380581 -0.374417 -0.371504 -0.369240 -0.362967 -0.358003 -0.352701 -0.348240 -0.339359 -0.333533 -0.323745 -0.319323 -0.312449 -0.310522 -0.303129 -0.295640 -0.287787 -0.280854 -0.265611 -0.221289 -0.213368 -0.204343 -0.189851 -0.083311 -0.041084 0.002418 0.048242 0.074301 0.082867 0.087943 0.094656 0.096617 0.100037 0.111274 0.114038 0.117055 0.136565 0.140373 0.143305 0.145555 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1.710656 1.715881 22.316799 22.505484 22.537419 22.563023 22.579325 22.599528 22.622748 22.630961 22.654671 22.658079 22.672779 22.698116 22.731661 22.745498 22.841568 41.522803 41.569399 29.118473 29.116959 15.954910 15.959392 15.958862 15.955394 15.954866 15.952961 15.954617 15.957244 15.951305 15.956248 15.953241 15.955437 15.955589 15.957174 15.954950 2.630815 2.488556 1.484610 1.441346 1.513723 1.451868 1.538759 1.466268 1.469495 1.493420 1.611374 1.551058 1.496444 1.444649 1.408940 1.355395 1.160508 1.439772 1.147317 1.243180 1.277175 1.317262 1.348272 0.998603 1.171492 1.257339 1.023511 1.178066 1.132099 1.229308 1.478472 1.390665 1.286640 1.492303 1.322872 1.385448 1.174397 1.326138 1.375438 1.511702 1.422417 2.080413 1.341147 1.285470 2.158124 2.293089 1.756168 1.449174 1.749834 1.552212 1.149402 1.499155 1.139733 1.152909 1.278822 1.225067 1.209623 1.189018 1.126471 1.155624 1.198121 1.284260 1.205963 1.089352 1.182904 1.212584 1.303680 1.209211 1.356965 1.159887 1.079723 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57.411624 57.408061 57.394050 57.394011 57.395576 57.389378 57.379236 57.398830 57.397594 57.390801 105.847230 105.842970 7.293259606985D+02 PT4021.900S 2017-07-10T08:44:08.000+02:00 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.187194 -0.241955 -0.174120 -0.588518 0.373832 -0.104375 0.001492 0.197759 0.208234 -0.696174 0.372757 -0.736248 -0.623339 -0.834090 -0.861845 -0.297082 -0.508107 0.258898 0.235402 0.243255 0.255903 0.246504 0.222285 0.219943 0.243258 0.255538 0.251211 0.237246 0.271084 0.241108 0.239630 0.233756 0.207339 0.198617 0.202305 0.199345 0.236348 0.00000 -9.92605 -9.92385 -9.91944 -9.91561 -9.90996 -9.90755 -9.90608 -9.90513 -9.89931 -9.89850 -9.88457 -9.88042 -0.93677 -0.93052 -0.80046 -0.75717 -0.71578 -0.70599 -0.67451 -0.64080 -0.62940 -0.62684 -0.59407 -0.57235 -0.55084 -0.52186 -0.50852 -0.47837 -0.44976 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76155 -18.74386 -9.97626 -9.94536 -9.93614 -9.92605 -9.92385 -9.91944 -9.91561 -9.90996 -9.90755 -9.90608 -9.90513 -9.89931 -9.89850 -9.88457 -9.88042 -0.93677 -0.93052 -0.80046 -0.75717 -0.71578 -0.70599 -0.67451 -0.64080 -0.62940 -0.62684 -0.59407 -0.57235 -0.55084 -0.52186 -0.50852 -0.47837 -0.44976 -0.43414 -0.42288 -0.41685 -0.40525 -0.40268 -0.39309 -0.38058 -0.37442 -0.37150 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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 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 C 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 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0.12019 0.15392 0.24796 1.17442 0.81372 0.75833 0.42246 0.90321 0.92614 0.74598 -0.08539 -0.18664 0.17537 1.17431 0.81373 0.74541 0.49839 0.90772 0.90751 0.80858 0.01000 -0.04211 0.23510 1.17467 0.81362 0.78898 0.38090 0.90640 0.85985 0.68374 0.13119 0.08802 0.16566 1.17443 0.81374 0.75545 0.43408 0.90769 0.90809 0.74441 -0.04112 -0.07247 0.19222 1.17437 0.81384 0.74543 0.48155 0.89324 0.90360 0.78701 -0.09661 -0.11159 0.18211 1.17433 0.81396 0.74507 0.58124 0.90793 0.93324 0.79407 0.20262 0.26015 0.25400 1.17444 0.81385 0.75781 0.41520 0.90662 0.90543 0.74802 -0.05930 -0.20243 0.18977 1.17425 0.81435 0.72573 0.69759 0.86690 0.93622 0.90354 0.16220 0.23849 0.20376 1.17421 0.81413 0.71740 0.73297 0.86955 0.94578 0.87820 0.11358 0.19540 0.14215 1.17415 0.81426 0.71885 0.74098 0.95362 0.87605 0.91489 0.26506 0.17449 0.21935 1.17418 0.81427 0.72174 0.74074 0.91232 0.89781 0.92439 0.21713 0.21199 0.23701 1.17446 0.81414 0.74636 0.60844 0.73019 0.93879 0.89950 0.03111 0.23201 0.11859 1.17437 0.81435 0.74813 0.65861 0.87073 0.93827 0.82012 0.15914 0.18538 0.12664 0.51025 0.23879 0.51185 0.25603 0.50890 0.25566 0.51675 0.23565 0.50756 0.24273 0.51114 0.27352 0.50993 0.27499 0.51347 0.24928 0.51288 0.24041 0.50670 0.25522 0.51044 0.26451 0.50378 0.19458 0.50710 0.25205 0.51274 0.25094 0.50940 0.25671 0.51538 0.28110 0.51569 0.28688 0.51244 0.28510 0.51259 0.28779 0.51388 0.25157 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.221479 -0.264826 -0.170733 -0.582807 0.352388 -0.058638 0.006968 0.183469 0.227044 -0.666601 0.350593 -0.723019 -0.583375 -0.851711 -0.851583 -0.293588 -0.495738 0.250959 0.232123 0.235446 0.247603 0.249713 0.215338 0.215077 0.237251 0.246710 0.238079 0.225049 0.301643 0.240848 0.236321 0.233884 0.203527 0.197430 0.202465 0.199616 0.234556 0.00000 -4.58171376e-01 1.35746260e+00 -7.24708643e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1646 3.4503 -1.8420 4.0809 -97.6778 -104.5112 -100.8485 9.3771 4.8749 1.2921 3.3347 -3.4987 0.1640 9.3771 4.8749 1.2921 12.9889 34.2903 -1.1683 -23.4119 18.4029 -51.6047 2.2217 -4.3706 -3.2790 -7.7313 -5294.9657 -1428.1184 -327.6718 136.1057 163.4774 66.9200 1.2263 -39.8666 -0.3982 -1203.7722 -942.9152 -288.6478 44.0793 -11.9800 2.0081 0 -733.0730894 8.801E-9 2.098E-5 2.4792381,-2.6012002,0.1219621,6.9716238,3.6244002,0.9606366 C01 [X(C15H20O2)] -0.4581714 1.3574626 -0.7247086 @ -0.000013090 0.000056793 0.000007790 0.000014748 0.000004579 -0.000052833 0.000032456 0.000005404 -0.000002568 0.000000571 0.000033499 0.000008881 -0.000003178 -0.000033684 -0.000001754 -0.000049420 0.000061719 0.000003356 0.000031649 -0.000110310 0.000006960 0.000032452 -0.000019876 0.000014079 -0.000022854 0.000024269 0.000020598 0.000008664 -0.000001463 -0.000008791 -0.000004560 -0.000012364 -0.000019369 -0.000019626 0.000006900 -0.000003435 -0.000004964 0.000007468 -0.000019156 -0.000002542 -0.000003713 0.000012431 0.000007831 0.000006588 -0.000005274 -0.000048884 -0.000008242 0.000059716 0.000020697 0.000001301 0.000066508 -0.000001541 0.000002863 0.000002115 -0.000000754 -0.000016856 -0.000014006 0.000002526 -0.000006656 -0.000010113 0.000000682 0.000000778 -0.000009708 -0.000000992 -0.000007884 0.000008959 0.000007139 -0.000009389 0.000004367 0.000005420 0.000009859 0.000008387 -0.000002778 0.000019187 -0.000002263 -0.000005663 0.000011177 -0.000005544 0.000003833 0.000001166 0.000003181 0.000002888 0.000000829 0.000002680 0.000000499 -0.000000585 0.000003877 -0.000008820 0.000000247 -0.000009656 0.000004538 -0.000001280 -0.000010198 -0.000004397 -0.000003056 -0.000010477 0.000013793 -0.000009394 -0.000012021 0.000005733 0.000001362 -0.000017966 0.000002666 -0.000009749 -0.000003135 0.000000795 -0.000003174 -0.000015036 -0.000005520 0.000001688 -0.000000583 212.15929999999992 AuxInfo=1/0/N:15,12,14,17,13,16,10,4,11,3,8,5,9,6,7,1,2/CRV:7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:37O1OCCC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s6;s8;s5;s9s10;s3;s9;s8;s11;s2s13;s2;s3;s4;s4;s10;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000135255 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:15,12,14,17,13,16,10,4,11,3,8,5,9,6,7,1,2/CRV:7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:37O1OCCC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s6;s8;s5;s9s10;s3;s9;s8;s11;s2s13;s2;s3;s4;s4;s10;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1339.inp" -scrdir="/scratch/" chk=000135255-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 000135255 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000105 0.000021 0.015403 0.003970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.263448e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1184.5384354238 210 488 210 63 63 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 0 212.15929999999992 AuxInfo=1/0/N:15,12,14,17,13,16,10,4,11,3,8,5,9,6,7,1,2/CRV:7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:37O1OCCC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s6;s8;s5;s9s10;s3;s9;s8;s11;s2s13;s2;s3;s4;s4;s10;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.495277 0.000000 2.483472 8.342264 0.000000 3.681366 8.004955 1.555017 0.000000 3.594358 6.517521 2.438684 1.522763 0.000000 2.481798 5.956461 2.464108 2.438921 1.420540 0.000000 1.265068 7.178342 1.551296 2.467971 2.366449 1.489769 0.000000 3.188253 4.637857 3.862915 3.792097 2.483962 1.425931 2.639231 0.000000 4.587723 3.792944 4.851423 4.350881 2.839655 2.445784 3.883039 1.427266 0.000000 4.867416 5.957423 3.813351 2.631682 1.403552 2.446063 3.696848 2.868663 2.473158 0.000000 5.273312 4.628780 4.830987 3.898426 2.442801 2.821786 4.292669 2.482984 1.435015 1.418281 0.000000 3.002998 9.644072 1.542403 2.622559 3.715776 3.703449 2.567896 5.038076 6.091745 5.045492 6.093116 0.000000 5.677890 2.418701 6.300666 5.874288 4.363558 3.849558 5.189188 2.555739 1.524364 3.864163 2.559694 7.513019 0.000000 3.085717 4.588577 4.650982 4.987002 3.873738 2.559766 3.156146 1.519904 2.569900 4.388286 3.884985 5.633927 2.979283 0.000000 6.789275 4.558037 6.255428 5.160188 3.823261 4.341502 5.808303 3.881317 2.573130 2.529034 1.520010 7.493558 2.975916 5.142452 0.000000 6.291016 1.465548 6.947103 6.590477 5.123570 4.609116 5.860080 3.382659 2.542196 4.625967 3.388551 8.296829 1.541806 3.614211 3.615427 0.000000 8.372504 1.461269 9.227170 8.941094 7.507143 6.957852 8.100036 5.714776 4.966318 6.966023 5.714765 10.597848 3.753977 5.594865 5.584198 2.429535 0.000000 2.844614 8.602328 1.110348 2.189245 3.047499 3.057536 2.136870 4.369645 5.351590 4.338221 5.338529 2.165149 6.758351 5.077958 6.733557 7.180210 9.337202 0.000000 4.507022 8.426516 2.228674 1.105435 2.191951 3.260084 3.323437 4.538908 4.939587 2.949790 4.295019 3.262435 6.441071 5.786324 5.393891 6.981744 9.247093 2.374638 0.000000 4.259588 8.629884 2.201369 1.108015 2.172282 3.119402 3.133745 4.398937 4.868578 3.020681 4.310038 2.654471 6.372975 5.589860 5.451227 7.267203 9.666716 3.022271 1.775037 0.000000 5.768159 6.717090 4.338204 2.911674 2.176540 3.444664 4.542041 3.965115 3.463830 1.096514 2.178615 5.469645 4.736898 5.484701 2.716251 5.433045 7.673820 4.813120 2.927673 3.098938 0.000000 2.707633 9.925365 2.182568 3.558191 4.469734 4.142113 2.761149 5.354661 6.563696 5.852969 6.771490 1.103906 7.896491 5.665257 8.232077 8.620546 10.834693 2.520623 4.187859 3.717473 6.390355 0.000000 4.031589 10.500838 2.197009 2.946943 4.306138 4.559797 3.528394 5.951227 6.906260 5.546316 6.733804 1.105011 8.374936 6.652675 8.057882 9.115020 11.418212 2.496752 3.264336 2.854949 5.782027 1.795103 0.000000 3.319350 9.659966 2.194182 2.855933 3.783408 3.795828 2.881187 5.036697 6.018953 5.008957 6.005209 1.105658 7.408869 5.645574 7.355667 8.370652 10.728280 3.094201 3.682178 2.515816 5.421133 1.786503 1.790506 0.000000 6.584429 2.598690 7.005478 6.388328 4.874323 4.598849 6.006560 3.428460 2.183304 4.112120 2.715362 8.178521 1.103826 3.978432 2.585248 2.151447 3.980475 7.532323 6.924414 6.759773 4.811450 8.652556 8.998972 7.979634 0.000000 5.546208 2.617856 6.561562 6.340796 4.887843 4.112540 5.281259 2.712563 2.180663 4.618968 3.430678 7.647007 1.103536 2.591635 3.972725 2.152325 3.987722 7.072242 7.033279 6.797936 5.564624 7.910743 8.594271 7.483440 1.770602 0.000000 3.684561 4.693844 5.319729 5.601298 4.475527 3.241313 3.834349 2.174004 2.935256 4.884170 4.265180 6.121661 3.058270 1.107692 5.392043 3.968613 5.843175 5.894665 6.495055 6.032574 5.957203 6.146514 7.179703 5.946898 3.889166 2.349595 0.000000 3.885346 3.869051 5.444218 5.751663 4.570127 3.345413 3.991620 2.185581 2.851660 4.920732 4.227891 6.536421 2.829873 1.105081 5.320007 3.011962 4.706645 5.708407 6.428866 6.456240 5.999304 6.533763 7.519924 6.646976 3.904989 2.434273 1.775706 0.000000 2.226637 5.587877 4.220051 4.891251 4.065730 2.647282 2.674512 2.169057 3.474176 4.879269 4.650999 5.057683 4.060668 1.100019 6.021003 4.593521 6.483548 4.576553 5.711942 5.520634 5.956444 4.909111 6.100290 5.163240 5.062095 3.681769 1.782639 1.795761 0.000000 7.225685 4.623946 6.854873 5.788343 4.448792 4.853277 6.316092 4.260486 2.931526 3.232467 2.182497 7.971759 3.029620 5.384781 1.107049 3.937726 5.792933 7.455114 6.153066 5.927562 3.430934 8.699824 8.588132 7.692484 2.312381 3.858997 5.407845 5.612639 6.327317 0.000000 7.316230 5.566813 6.409953 5.129014 4.008289 4.834503 6.224823 4.655669 3.484407 2.606861 2.173259 7.613856 4.063589 6.028309 1.102895 4.610284 6.488284 6.857049 5.187172 5.332484 2.325807 8.452029 8.040809 7.489383 3.675656 5.059617 6.332955 6.264979 6.822364 1.783054 0.000000 7.257452 3.869077 6.889315 5.893164 4.519464 4.881882 6.349736 4.241015 2.877530 3.311394 2.191614 8.224945 2.866929 5.345162 1.105411 3.043787 4.720503 7.241745 6.047649 6.322685 3.546580 8.899198 8.805890 8.181895 2.475428 3.942795 5.660216 5.292421 6.274387 1.774969 1.784595 0.000000 5.714722 2.125363 6.588330 6.458121 5.087633 4.370269 5.428997 3.191296 2.816299 4.870367 3.839366 7.944073 2.198442 3.146872 4.390061 1.113033 2.689446 6.706957 6.849411 7.242610 5.764722 8.151817 8.781609 8.126712 3.087766 2.514193 3.707921 2.333891 3.977308 4.832218 5.331748 3.901130 0.000000 6.722195 2.124113 7.011291 6.478790 5.049148 4.815369 6.124839 3.810792 2.803519 4.360472 3.185839 8.440853 2.200436 4.367341 3.154622 1.113609 2.697503 7.169223 6.706251 7.182071 5.005091 8.861423 9.158481 8.571709 2.529173 3.090426 4.845299 3.854853 5.286573 3.692496 4.003142 2.366020 1.798319 0.000000 8.012429 2.135884 9.031850 8.917003 7.554031 6.871105 7.862309 5.668479 5.174922 7.199694 6.057505 10.395033 4.118848 5.361074 6.170516 2.722818 1.111253 9.049783 9.221153 9.720899 7.980514 10.534301 11.226390 10.609239 4.598120 4.236964 5.718414 4.356063 6.118741 6.484765 7.076621 5.365054 2.505328 3.096598 0.000000 8.765309 2.136320 9.348438 8.935008 7.531630 7.167303 8.362887 6.045001 5.173463 6.867738 5.669326 10.784604 4.126862 6.164792 5.364460 2.723426 1.111500 9.399018 9.116153 9.680377 7.451925 11.097966 11.527807 10.960680 4.250983 4.612083 6.523895 5.334028 7.047435 5.691680 6.138705 4.376534 3.082740 2.514478 1.805383 0.000000 9.265330 2.063184 10.219475 9.933814 8.474570 7.899316 9.044431 6.599046 5.827215 7.898982 6.591318 11.554731 4.481802 6.375658 6.347887 3.351954 1.101360 10.370278 10.277061 10.616923 8.594879 11.774748 12.403776 11.634854 4.551781 4.566580 6.480996 5.488233 7.279806 6.410916 7.261822 5.485823 3.678542 3.683360 1.805200 1.805411 0.000000 C15H20O2 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 0 212.15929999999992 AuxInfo=1/0/N:15,12,14,17,13,16,10,4,11,3,8,5,9,6,7,1,2/CRV:7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:37O1OCCC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s6;s8;s5;s9s10;s3;s9;s8;s11;s2s13;s2;s3;s4;s4;s10;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9127921 0.2360845 0.1983341 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= 10153 NPrTT= 51138 LenC2= 9103 LenP2D= 29538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.80D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -732.741380778925 -732.788403682756 -0.047022903832 -732.956303083955 -0.167899401199 -732.303214516275 0.653088567681 -733.013629127152 -0.710414610877 -733.072318444497 -0.058689317344 -733.072786175879 -0.000467731383 -733.072889509344 -0.000103333464 -733.072921872067 -0.000032362723 -733.073082434222 -0.000160562155 -733.073081682744 0.000000751478 -733.073082788748 -0.000001106003 -733.073082808193 -0.000000019446 -733.073082839412 -0.000000031219 -733.073082840360 -0.000000000947 -733.073082840455 -0.000000000095 -733.073082840484 -0.000000000029 -733.073082840 17 7.293259877751e+02 -4.075671415072e+03 1.428733909033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140782. 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= 22155 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= 9.26D-15 1.00D-09 XBig12= 3.61D+02 1.20D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 1.26D+02 1.93D+00. 111 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 2.37D-01 3.66D-02. 111 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 8.63D-05 7.38D-04. 60 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 6.79D-09 6.95D-06. 4 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 3.45D-13 5.71D-08. 2 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 4.59D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 510 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.105 8.293 178.127 -11.068 5.525 108.634 354.905 31.014 367.348 -32.329 18.847 186.720 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2559.200S 2017-07-10T08:55:24.000+02:00 -18.76155 -18.74386 -9.97626 -9.94536 -9.93614 -9.92605 -9.92385 -9.91944 -9.91561 -9.90996 -9.90756 -9.90608 -9.90513 -9.89931 -9.89850 -9.88457 -9.88042 -0.93677 -0.93052 -0.80046 -0.75717 -0.71578 -0.70599 -0.67451 -0.64080 -0.62940 -0.62684 -0.59407 -0.57235 -0.55084 -0.52186 -0.50852 -0.47837 -0.44976 -0.43414 -0.42288 -0.41685 -0.40525 -0.40268 -0.39309 -0.38058 -0.37442 -0.37150 -0.36924 -0.36297 -0.35800 -0.35270 -0.34824 -0.33936 -0.33353 -0.32375 -0.31932 -0.31245 -0.31052 -0.30313 -0.29564 -0.28779 -0.28085 -0.26561 -0.22129 -0.21337 -0.20434 -0.18985 -0.08331 -0.04108 0.00242 0.04824 0.07430 0.08287 0.08794 0.09465 0.09662 0.10004 0.11127 0.11404 0.11706 0.13656 0.14037 0.14331 0.14555 0.14920 0.15297 0.15766 0.16411 0.16607 0.16844 0.17337 0.17877 0.18382 0.18729 0.19206 0.19515 0.20429 0.20460 0.21001 0.22507 0.23627 0.24012 0.24287 0.24942 0.25097 0.25879 0.26113 0.26760 0.28145 0.28378 0.29895 0.30540 0.30918 0.31348 0.31880 0.32268 0.33108 0.33516 0.34913 0.36401 0.36861 0.37365 0.37711 0.38537 0.38833 0.39823 0.40115 0.41328 0.42056 0.42463 0.43129 0.44043 0.45593 0.45740 0.47094 0.48131 0.49244 0.49928 0.51220 0.52661 0.53083 0.55139 0.55507 0.56726 0.57597 0.59230 0.61433 0.63491 0.64477 0.65640 0.69854 0.75774 0.77614 0.78983 0.81346 0.82284 0.84240 0.84666 0.85415 0.86823 0.87509 0.90591 0.92989 0.94244 0.94609 0.96215 0.99503 1.00245 1.00910 1.02033 1.04903 1.05161 1.07315 1.08284 1.09120 1.10406 1.11105 1.11716 1.12886 1.13295 1.14750 1.16180 1.16825 1.18712 1.19197 1.21486 1.25193 1.26224 1.27635 1.28272 1.30220 1.33962 1.39140 1.45353 1.50974 1.71066 1.71588 22.31680 22.50548 22.53742 22.56302 22.57933 22.59953 22.62275 22.63096 22.65467 22.65808 22.67278 22.69812 22.73166 22.74550 22.84157 41.52280 41.56940 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.221479 -0.264824 -0.170735 -0.582823 0.352431 -0.058641 0.006971 0.183461 0.227065 -0.666608 0.350577 -0.723018 -0.583352 -0.851711 -0.851586 -0.293605 -0.495741 0.250959 0.232124 0.235450 0.247598 0.249712 0.215338 0.215077 0.237240 0.246698 0.238082 0.225046 0.301643 0.240848 0.236321 0.233884 0.203525 0.197435 0.202467 0.199618 0.234555 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.221479 -0.264824 0.080225 -0.115249 0.352431 -0.058641 0.006971 0.183461 0.227065 -0.419010 0.350577 -0.042891 -0.099414 -0.086940 -0.140533 0.107354 0.140900 0.00000 4.68479598e-01 1.35882885e+00 7.15492849e-01 2.31105255e+02 8.29290393e+00 1.78127081e+02 -1.10675167e+01 5.52510656e+00 1.08633780e+02 -0.0009 -0.0007 -0.0007 3.3036 6.7855 9.4091 34.3641 38.7027 54.8713 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 34.3427 38.6485 54.8344 73.8025 81.5081 133.4841 141.2396 146.8959 153.0135 174.6253 200.0170 216.6031 225.7846 233.9916 255.0082 278.4350 311.8719 333.1218 358.9348 365.4283 383.0507 427.6934 476.5242 513.2842 539.1243 546.7349 561.3810 603.3252 640.5201 675.6864 719.1661 780.6854 786.4698 813.6081 865.7881 888.4292 901.2238 918.8221 928.4587 976.3578 1009.5450 1027.0345 1030.3193 1035.2244 1042.4225 1048.4872 1070.6599 1083.2963 1087.2518 1115.1015 1125.1474 1137.9720 1156.5374 1178.4261 1180.3100 1206.6708 1228.7502 1238.4420 1268.9402 1276.5989 1297.1573 1301.0161 1313.2804 1377.2765 1380.6267 1386.2040 1399.7021 1400.1652 1423.6984 1425.9508 1436.5534 1455.3397 1457.4255 1466.8580 1471.1996 1472.2055 1474.1305 1479.7389 1480.8047 1489.4478 1495.9346 1500.8250 1584.1635 1598.9250 1620.6964 2915.1784 2926.7560 2963.6367 2971.7409 2975.5509 2976.4794 2982.3132 2985.1204 2996.2848 3023.7755 3040.8017 3050.0380 3052.8810 3078.2917 3078.8650 3086.8042 3091.9355 3102.6841 3109.2248 3122.6692 3.5300 3.7750 3.2018 2.5382 3.6847 2.3258 2.0747 1.1128 1.2999 2.2223 1.9319 1.4196 1.2100 3.9906 3.6647 3.8961 2.7713 4.2672 2.4373 2.9195 3.6015 3.3126 4.1893 4.3370 3.2347 4.1836 3.1717 4.1709 4.7630 5.5740 3.9921 2.7868 4.0329 1.3469 1.4024 2.4219 4.2055 1.6066 2.1334 2.1794 1.4252 2.9421 1.9886 1.6016 1.6497 2.6492 5.4230 2.0612 1.8447 1.3173 2.0195 2.4117 1.4706 1.4495 1.2418 1.6142 2.1547 1.5854 1.4841 1.1793 1.7421 1.5721 5.7731 1.3167 2.8274 1.3820 1.2461 1.3030 3.6922 2.1509 1.1541 1.1160 1.0515 1.0729 1.1623 1.0539 1.1769 1.1115 1.1351 1.0933 1.0573 1.0983 7.8837 7.1072 9.3607 1.0486 1.0400 1.1059 1.0824 1.0402 1.0385 1.0427 1.0551 1.1026 1.0597 1.0996 1.0943 1.0957 1.1003 1.1023 1.0988 1.0997 1.0972 1.0985 1.0917 0.0025 0.0033 0.0057 0.0081 0.0144 0.0244 0.0244 0.0141 0.0179 0.0399 0.0455 0.0392 0.0363 0.1287 0.1404 0.1780 0.1588 0.2790 0.1850 0.2297 0.3113 0.3570 0.5605 0.6732 0.5539 0.7368 0.5889 0.8945 1.1513 1.4994 1.2165 1.0007 1.4697 0.5253 0.6193 1.1263 2.0125 0.7992 1.0836 1.2241 0.8558 1.8284 1.2438 1.0113 1.0562 1.7159 3.6626 1.4251 1.2848 0.9651 1.5063 1.8401 1.1590 1.1860 1.0193 1.3848 1.9167 1.4327 1.4080 1.1324 1.7270 1.5678 5.8664 1.4716 3.1754 1.5646 1.4384 1.5051 4.4093 2.5768 1.4032 1.3927 1.3160 1.3602 1.4822 1.3458 1.5068 1.4340 1.4665 1.4291 1.3941 1.4576 11.6568 10.7054 14.4865 5.2505 5.2485 5.7229 5.6317 5.4262 5.4210 5.4638 5.5393 5.8324 5.7087 5.9902 5.9977 6.0168 6.1429 6.1564 6.1686 6.1944 6.2229 6.2566 6.2717 0.2996 0.9145 0.5969 6.8697 4.0445 0.0833 0.9071 1.1716 1.6291 2.1585 1.5280 1.0031 2.5831 2.4472 4.0576 8.9482 2.0349 0.3050 0.4587 0.2843 0.0883 2.8018 2.6871 8.9863 3.0229 2.3578 3.1684 4.2840 5.1146 0.2550 1.4527 0.6312 1.4092 4.1161 5.6857 35.3138 7.0508 6.7428 15.3518 22.7373 7.3787 10.1494 13.4428 4.7964 10.5686 42.3951 128.8167 3.4324 1.6976 1.2137 7.4440 19.2741 5.1527 4.5675 1.3717 16.5636 18.6628 13.6123 1.3655 0.3426 2.2741 12.0988 25.0939 23.7601 2.2215 26.6846 9.4854 45.0311 31.1632 9.9815 1.0608 37.3078 12.4219 16.4045 11.0100 7.7011 20.6783 9.6777 28.6362 2.6187 11.8706 17.6392 14.7447 249.5647 72.9235 51.0083 94.5096 52.7106 8.8895 25.3276 28.4597 17.1038 47.1258 68.2245 26.8798 16.9000 18.0792 17.7378 39.6800 25.4507 14.1598 16.0101 34.5169 0.9656 19.4989 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.06 0.00 -0.03 -0.05 -0.07 0.07 0.06 -0.03 0.06 0.00 -0.02 -0.04 0.00 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