Gaussian 09 GINC-KIMIK2097 CBGUSER 000122983 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.11799999999988 0 1 AuxInfo=1/0/N:14,13,16,12,11,10,8,9,15,7,5,6,4,2,3,1/E:(14,15)/CRV:9.3,13.1,14.1,15.1/rA:36OO1O1O1NNCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3s5;s1s5;s7;s5;s9;s8;s10;s11;s12;s1s4;s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12234.inp" -scrdir="/scratch/" chk=000122983.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000122983 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 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 (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 1 1 2 3 4 5 5 5 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 7 15 6 6 15 6 7 9 8 17 11 18 19 10 20 21 12 22 23 13 24 25 14 26 27 28 29 30 31 32 33 16 34 35 36 1.4547 1.3634 1.2369 1.2367 1.2233 1.3976 1.4819 1.4651 1.5448 1.0978 1.535 1.097 1.0971 1.5276 1.0979 1.0976 1.5292 1.0981 1.0941 1.5206 1.0961 1.0965 1.5203 1.0963 1.0961 1.0945 1.0944 1.0946 1.0945 1.0947 1.0947 1.4982 1.0929 1.093 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 7 2 2 3 1 1 1 5 5 8 7 7 7 11 11 18 5 5 5 10 10 20 9 9 9 12 12 22 8 8 8 13 13 24 10 10 10 14 14 26 11 11 11 28 28 29 12 12 12 31 31 32 1 1 4 15 15 15 34 34 35 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 7 9 9 3 5 5 5 8 17 8 17 17 11 18 19 18 19 19 10 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 4 16 16 34 35 36 35 36 36 117.4267 117.0722 116.2229 113.8698 125.6338 117.1525 117.1782 112.4255 107.1548 105.4185 112.6453 110.7969 108.0238 114.2232 109.495 109.9125 109.1639 106.6718 107.1109 110.3258 111.6776 110.5206 111.1494 106.8442 106.1362 111.1865 109.3649 112.5917 108.9838 108.0947 106.4559 113.6189 109.8552 109.1274 108.3289 108.8165 106.8702 111.5114 109.8394 109.9116 109.0085 109.209 107.2586 110.8691 110.363 110.8775 108.1636 108.2931 108.177 110.256 111.0495 110.9928 108.0509 108.0759 108.3076 126.5246 109.4083 124.0664 109.8008 109.8479 109.3643 110.6639 108.6172 108.5131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 7 7 7 7 9 9 6 6 6 9 9 9 6 6 6 7 7 7 1 1 1 5 5 5 17 17 17 7 7 7 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 1 1 1 4 4 4 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 7 7 7 15 15 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 5 8 17 4 16 2 3 2 3 1 8 17 1 8 17 10 20 21 10 20 21 11 18 19 11 18 19 11 18 19 13 24 25 13 24 25 13 24 25 12 22 23 12 22 23 12 22 23 14 26 27 14 26 27 14 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 59.7584 -175.9565 -61.0562 0.0056 -179.6907 -139.3164 42.7268 0.002 -177.9548 -157.5616 81.2463 -39.8899 62.1901 -59.002 179.8619 70.8055 -53.3392 -171.2513 -148.594 87.2613 -30.6508 54.3296 177.0903 -65.5095 178.4805 -58.7587 58.6415 -58.8145 63.9462 -178.6536 179.0622 -59.416 57.4441 56.1216 177.6434 -65.4965 -59.297 62.2247 179.0849 179.1276 58.7277 -59.4015 -56.424 -176.824 65.0468 58.947 -61.453 -179.5822 178.5494 57.5927 -60.192 -60.8258 178.2175 60.4329 54.4871 -66.4696 175.7458 -59.9623 -179.7878 60.3645 177.6686 57.8431 -62.0045 61.8288 -57.9967 -177.8443 179.7671 -60.5018 60.0412 -58.7924 60.9388 -178.5182 58.1005 177.8317 -61.6254 61.9571 -59.9611 -178.9525 -117.7483 120.3335 1.3421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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= 9316 NPrTT= 46756 LenC2= 8479 LenP2D= 27205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.39D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00198 0.00276 0.00317 0.00356 0.00460 0.00486 0.00498 0.00636 0.00795 0.00884 0.01516 0.02122 0.03614 0.03617 0.03644 0.03715 0.04135 0.04572 0.04779 0.04840 0.04877 0.04900 0.04923 0.05395 0.05549 0.05567 0.05579 0.05591 0.05661 0.07327 0.07424 0.07839 0.08081 0.08252 0.08320 0.08380 0.09742 0.10836 0.11919 0.12152 0.12190 0.12214 0.13002 0.15915 0.15965 0.16000 0.16000 0.16004 0.16010 0.16069 0.16117 0.16580 0.17220 0.18508 0.21622 0.21767 0.21935 0.22123 0.22479 0.22836 0.24915 0.25043 0.25081 0.25819 0.27354 0.28054 0.28819 0.29618 0.29733 0.30319 0.30805 0.31158 0.32805 0.33779 0.33897 0.33958 0.34016 0.34030 0.34073 0.34082 0.34101 0.34150 0.34199 0.34277 0.34281 0.34286 0.34296 0.34307 0.34377 0.34391 0.34459 0.34521 0.34632 0.36506 0.37739 0.40458 0.47038 0.51058 0.69544 0.88454 0.93857 RFO step: Lambda=-6.46736575D-08. 1 2 0.00094818 0.00000087 0.00000064 0.00000009 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 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 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 2.82362 2.67691 2.44265 2.44195 2.35428 2.67238 2.77646 2.79256 2.90090 2.08693 2.91968 2.09264 2.09299 2.92174 2.08873 2.08788 2.92160 2.09166 2.08831 2.91638 2.09033 2.09492 2.91692 2.09537 2.09716 2.09017 2.08788 2.09062 2.08841 2.08949 2.09062 2.85607 2.08705 2.08517 2.07724 2.03877 2.06331 2.06073 2.15835 2.19164 2.03375 2.05728 1.89152 1.86039 1.91248 1.98207 1.86210 1.95427 1.96569 1.87129 1.91737 1.91625 1.91772 1.87273 1.99685 1.88955 1.84811 1.91338 1.91985 1.89270 1.94329 1.90932 1.90639 1.91394 1.91262 1.87705 1.95631 1.90525 1.90655 1.91786 1.91194 1.86357 1.96089 1.90587 1.91449 1.90948 1.91158 1.85870 1.94035 1.93988 1.93972 1.88061 1.88007 1.88049 1.94317 1.93562 1.93962 1.88247 1.88150 1.87883 2.14644 1.91711 2.21963 1.92077 1.92514 1.91472 1.87141 1.91239 1.91899 1.52695 -2.61673 -0.49871 0.00873 -3.13485 3.07625 -0.09809 -0.02406 3.08479 -2.29569 1.92382 -0.23763 0.80214 -1.26154 2.86019 1.34624 -0.79290 -2.81966 -1.75164 2.39240 0.36564 1.13890 -3.03455 -1.00491 -3.06273 -0.95300 1.07664 -0.95230 1.15744 -3.09611 3.10775 -1.04646 0.98538 1.02394 -3.13027 -1.09843 -1.03182 1.09715 3.12899 -3.09460 1.07032 -0.97995 -0.96845 -3.08672 1.14619 1.11128 -1.00699 -3.05726 -3.12612 1.03524 -0.99557 -1.01055 -3.13237 1.12000 1.04606 -1.07576 -3.10657 -1.04619 -3.14104 1.04787 3.11524 1.02040 -1.07389 1.07310 -1.02175 -3.11603 -3.13226 -1.03604 1.05323 -1.01250 1.08372 -3.11020 1.01873 3.11494 -1.07897 1.09034 -0.97103 -3.08743 -2.05334 2.16848 0.05208 -0.00010 -0.00001 -0.00003 0.00005 0.00002 -0.00010 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00006 -0.00001 0.00004 0.00008 -0.00001 -0.00007 0.00012 0.00000 0.00004 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 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-0.00005 -0.00011 -0.00011 -0.00008 -0.00010 -0.00011 -0.00007 -0.00017 -0.00017 -0.00014 0.00023 0.00021 0.00019 0.00025 0.00022 0.00021 0.00021 0.00018 0.00017 0.00008 0.00009 0.00008 0.00006 0.00006 0.00006 0.00007 0.00007 0.00006 -0.00015 -0.00012 -0.00013 -0.00011 -0.00009 -0.00010 -0.00012 -0.00010 -0.00011 0.00009 0.00008 0.00008 -0.00005 -0.00006 -0.00006 -0.00014 -0.00008 -0.00005 0.00001 0.00002 -0.00015 0.00007 0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00005 -0.00007 0.00000 0.00002 -0.00002 0.00000 0.00015 0.00000 0.00007 -0.00007 -0.00017 0.00004 0.00001 0.00006 0.00004 -0.00001 -0.00007 -0.00003 0.00005 -0.00006 0.00008 -0.00003 -0.00002 -0.00002 -0.00005 0.00008 0.00005 -0.00001 -0.00004 -0.00002 -0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00005 0.00006 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0.00000 0.00000 0.00000 0.00006 0.00006 0.00007 0.00087 0.00086 0.00085 0.00081 0.00080 0.00079 0.00069 0.00068 0.00067 0.00033 0.00038 0.00037 0.00040 0.00045 0.00044 0.00031 0.00036 0.00035 0.00018 0.00019 0.00018 0.00015 0.00016 0.00015 0.00019 0.00019 0.00019 -0.00008 -0.00007 -0.00009 -0.00014 -0.00013 -0.00015 -0.00014 -0.00014 -0.00015 0.00085 0.00080 0.00075 0.00097 0.00092 0.00087 2.82342 2.67681 2.44264 2.44204 2.35429 2.67216 2.77666 2.79258 2.90090 2.08693 2.91963 2.09265 2.09299 2.92173 2.08872 2.08789 2.92162 2.09166 2.08830 2.91639 2.09033 2.09492 2.91693 2.09536 2.09716 2.09016 2.08787 2.09062 2.08841 2.08948 2.09062 2.85608 2.08706 2.08516 2.07724 2.03886 2.06329 2.06075 2.15834 2.19165 2.03376 2.05726 1.89169 1.86046 1.91254 1.98190 1.86194 1.95432 1.96575 1.87134 1.91733 1.91627 1.91767 1.87269 1.99693 1.88949 1.84823 1.91331 1.91983 1.89265 1.94330 1.90939 1.90643 1.91391 1.91258 1.87701 1.95630 1.90529 1.90656 1.91784 1.91193 1.86355 1.96087 1.90584 1.91455 1.90947 1.91159 1.85870 1.94035 1.93988 1.93972 1.88061 1.88007 1.88050 1.94319 1.93561 1.93960 1.88246 1.88151 1.87883 2.14644 1.91719 2.21955 1.92074 1.92520 1.91470 1.87144 1.91233 1.91901 1.52509 -2.61866 -0.50051 0.00838 -3.13509 3.07617 -0.09833 -0.02385 3.08483 -2.29570 1.92372 -0.23757 0.80182 -1.26194 2.85995 1.34543 -0.79363 -2.82036 -1.75215 2.39197 0.36524 1.13852 -3.03484 -1.00524 -3.06296 -0.95314 1.07646 -0.95282 1.15701 -3.09658 3.10786 -1.04636 0.98549 1.02394 -3.13028 -1.09843 -1.03176 1.09721 3.12905 -3.09373 1.07118 -0.97910 -0.96765 -3.08592 1.14698 1.11197 -1.00631 -3.05659 -3.12579 1.03563 -0.99520 -1.01015 -3.13192 1.12044 1.04637 -1.07540 -3.10623 -1.04600 -3.14085 1.04805 3.11540 1.02055 -1.07374 1.07329 -1.02156 -3.11584 -3.13233 -1.03611 1.05314 -1.01263 1.08359 -3.11034 1.01859 3.11481 -1.07912 1.09119 -0.97022 -3.08667 -2.05237 2.16940 0.05295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000014 0.007683 0.000948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.934395e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 5 5 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 7 15 6 6 15 6 7 9 8 17 11 18 19 10 20 21 12 22 23 13 24 25 14 26 27 28 29 30 31 32 33 16 34 35 36 1.4942 1.4166 1.2926 1.2922 1.2458 1.4142 1.4692 1.4778 1.5351 1.1044 1.545 1.1074 1.1076 1.5461 1.1053 1.1049 1.546 1.1069 1.1051 1.5433 1.1062 1.1086 1.5436 1.1088 1.1098 1.1061 1.1049 1.1063 1.1051 1.1057 1.1063 1.5114 1.1044 1.1034 1.0992 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 6 6 7 2 2 3 1 1 1 5 5 8 7 7 7 11 11 18 5 5 5 10 10 20 9 9 9 12 12 22 8 8 8 13 13 24 10 10 10 14 14 26 11 11 11 28 28 29 12 12 12 31 31 32 1 1 4 15 15 15 34 34 35 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 7 9 9 3 5 5 5 8 17 8 17 17 11 18 19 18 19 19 10 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 4 16 16 34 35 36 35 36 36 116.8131 118.219 118.0711 123.6643 125.5716 116.5252 117.8733 108.3763 106.5924 109.5769 113.5642 106.6904 111.9714 112.6258 107.2172 109.857 109.7933 109.8775 107.2995 114.4112 108.263 105.8891 109.6284 109.9991 108.4438 111.3423 109.3961 109.2283 109.6608 109.5851 107.5471 112.0885 109.1629 109.2373 109.885 109.5459 106.775 112.3509 109.1982 109.6924 109.4053 109.5252 106.4958 111.174 111.1471 111.1379 107.7509 107.7198 107.7443 111.3352 110.9028 111.132 107.8573 107.8022 107.649 122.9821 109.8423 127.1755 110.0519 110.3026 109.7054 107.2239 109.572 109.9498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 7 7 7 7 9 9 6 6 6 9 9 9 6 6 6 7 7 7 1 1 1 5 5 5 17 17 17 7 7 7 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 1 1 1 4 4 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 7 7 7 15 15 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 5 8 17 4 16 2 3 2 3 1 8 17 1 8 17 10 20 21 10 20 21 11 18 19 11 18 19 11 18 19 13 24 25 13 24 25 13 24 25 12 22 23 12 22 23 12 22 23 14 26 27 14 26 27 14 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 87.488 -149.9274 -28.5738 0.4999 -179.6137 176.2561 -5.62 -1.3785 176.7455 -131.5332 110.2268 -13.6152 45.959 -72.281 163.877 77.134 -45.4297 -161.5544 -100.3616 137.0746 20.9499 65.2541 -173.8669 -57.5773 -175.4817 -54.6027 61.6869 -54.5626 66.3164 -177.394 178.0612 -59.9579 56.4579 58.6676 -179.3515 -62.9357 -59.1189 62.862 179.2778 -177.3075 61.3249 -56.1472 -55.4883 -176.8559 65.672 63.6716 -57.696 -175.1681 -179.1134 59.3151 -57.042 -57.9003 -179.4718 64.1711 59.935 -61.6365 -177.9936 -59.9422 -179.9681 60.0383 178.4903 58.4644 -61.5291 61.4839 -58.5421 -178.5356 -179.465 -59.3607 60.3457 -58.0118 62.0925 -178.2011 58.3687 178.473 -61.8205 62.4719 -55.6357 -176.8965 -117.6477 124.2446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:14,13,16,12,11,10,8,9,15,7,5,6,4,2,3,1/E:(14,15)/CRV:9.3,13.1,14.1,15.1/rA:36OO1O1O1NNCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3s5;s1s5;s7;s5;s9;s8;s10;s11;s12;s1s4;s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.670939 0.000000 4.026992 2.200401 0.000000 2.311029 4.808460 3.763704 0.000000 2.440653 2.249646 2.249756 2.911788 0.000000 3.687043 1.236922 1.236686 3.756471 1.397550 0.000000 1.454698 3.479349 2.787754 2.778713 1.481870 2.456451 0.000000 2.414167 3.947922 3.648687 4.279755 2.518956 3.224896 1.544799 0.000000 2.972751 2.618124 3.555069 3.767505 1.465057 2.430837 2.469694 2.997734 0.000000 4.048622 2.915374 4.145738 4.106069 2.456608 3.044983 3.733363 4.499889 1.527643 0.000000 2.898536 5.428475 4.784619 4.928765 3.897890 4.612476 2.586215 1.535012 4.416991 5.906622 0.000000 5.062273 4.086070 5.602816 5.379794 3.813328 4.438367 4.929575 5.420629 2.522014 1.529170 6.767211 0.000000 4.320136 6.266418 5.893496 6.426184 5.076069 5.655411 3.945695 2.557135 5.372978 6.899596 1.520623 7.571832 0.000000 6.297090 4.954517 6.498526 6.177599 4.977310 5.416399 6.206133 6.851685 3.875589 2.520813 8.216216 1.520272 9.073236 0.000000 1.363449 5.126405 4.291346 1.223307 2.946721 4.097056 2.408797 3.694653 3.555436 4.185659 4.161438 5.272296 5.627063 6.263361 0.000000 2.336925 6.507352 5.789379 2.407152 4.306880 5.543567 3.704153 4.723033 4.602403 5.118062 4.889941 5.919267 6.250327 6.833366 1.498211 0.000000 2.042149 3.812192 2.439972 2.731845 2.134527 2.632581 1.097766 2.154277 3.416372 4.530561 2.803121 5.851439 4.212700 7.034399 2.642636 3.999516 0.000000 3.368703 3.538051 3.321201 4.922013 2.762330 2.975523 2.172790 1.097036 3.336394 4.776801 2.159941 5.735584 2.770787 7.128140 4.543758 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0.20593 0.08924 1.17423 0.81418 0.72393 0.61658 0.85379 0.93494 0.89775 0.03927 0.19764 0.13247 1.17424 0.81428 0.72416 0.59935 0.85525 0.91485 0.90999 0.07717 0.14689 0.14293 1.17425 0.81428 0.72530 0.59061 0.87231 0.92281 0.88267 0.05235 0.18631 0.13778 1.17421 0.81434 0.72601 0.67640 0.91730 0.90549 0.90338 0.20708 0.18524 0.18427 1.17421 0.81434 0.72664 0.67267 0.87769 0.92386 0.92309 0.13795 0.22470 0.22130 1.17457 0.81401 0.81190 0.19376 0.75632 0.87846 0.83914 0.12903 0.03451 0.08470 1.17413 0.81429 0.72806 0.70582 0.94371 0.88379 0.93824 0.21103 0.16009 0.20890 0.51205 0.19133 0.51419 0.26478 0.51799 0.26178 0.51441 0.23634 0.51373 0.25489 0.51537 0.27194 0.51530 0.23714 0.51654 0.25339 0.51884 0.27955 0.51880 0.27718 0.52001 0.28885 0.51506 0.27032 0.51470 0.25884 0.51514 0.27215 0.51580 0.26530 0.51467 0.26579 0.51521 0.27089 0.50808 0.24920 0.50763 0.24583 0.50762 0.24146 2.1291 2.1232 -5.3850 6.1676 -91.0052 -97.9986 -108.3509 -2.1624 2.4494 1.8649 8.1130 1.1196 -9.2326 -2.1624 2.4494 1.8649 18.3275 39.9291 2.9078 22.0624 3.5085 9.8251 -0.4776 2.0415 -10.3468 -1.6899 -3400.4401 -1532.1377 -1080.7958 54.2933 -1.5759 46.9076 -4.7838 -0.0221 -6.1225 -839.6581 -734.8778 -489.0667 1.7040 17.6579 14.3988 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 0 212.11799999999988 AuxInfo=1/0/N:14,13,16,12,11,10,8,9,15,7,5,6,4,2,3,1/E:(14,15)/CRV:9.3,13.1,14.1,15.1/rA:36OO1O1O1NNCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3s5;s1s5;s7;s5;s9;s8;s10;s11;s12;s1s4;s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.559854 0.000000 3.944937 2.298687 0.000000 2.340975 4.617389 3.634250 0.000000 2.403221 2.302899 2.319135 3.323083 0.000000 3.565578 1.292596 1.292223 3.683949 1.414161 0.000000 1.494194 3.635537 2.719907 2.783772 1.469241 2.474554 0.000000 2.428808 4.599629 3.668449 4.168190 2.513660 3.509465 1.535088 0.000000 2.951817 2.691008 3.652845 4.231715 1.477757 2.479997 2.597984 3.295654 0.000000 3.404333 3.145647 4.418139 4.170850 2.542199 3.239978 3.562117 4.568502 1.546120 0.000000 2.984737 5.971540 4.639111 4.506264 3.880462 4.778429 2.562907 1.545030 4.733493 5.854809 0.000000 4.634477 4.255979 5.840512 5.620403 3.892484 4.595643 4.900643 5.654826 2.553552 1.546042 6.959631 0.000000 4.390713 7.068917 5.823031 6.048868 5.072701 5.951856 3.934349 2.561660 5.754142 7.010473 1.543283 7.947031 0.000000 5.562384 5.246210 6.862406 6.148815 5.107035 5.675343 6.048999 6.968412 3.935743 2.566680 8.177484 1.543567 9.257051 0.000000 1.416560 4.924017 4.210765 1.245831 3.182619 3.992573 2.479676 3.687090 3.804897 3.770774 4.008544 5.080542 5.500561 5.674172 0.000000 2.396723 6.178356 5.702100 2.472216 4.442433 5.373385 3.790713 4.762111 4.700608 4.359986 4.896525 5.366531 6.259348 5.682885 1.511367 0.000000 2.134957 3.753327 2.193875 2.407613 2.076122 2.477294 1.104358 2.201060 3.452614 4.266148 2.802525 5.718627 4.239750 6.759219 2.576160 4.038848 0.000000 3.379863 4.365697 3.377928 4.821604 2.699239 3.340887 2.142223 1.107378 3.568668 4.993765 2.184523 6.063808 2.798704 7.454927 4.549734 5.749882 2.545164 0.000000 2.646185 4.901831 4.448665 4.758738 2.794889 4.002082 2.176747 1.107563 3.050207 4.337807 2.185744 5.169907 2.803674 6.537749 4.050075 4.885306 3.109472 1.783934 0.000000 3.989366 2.465922 3.874763 5.184564 2.104567 2.649249 3.382143 3.843598 1.105308 2.181816 5.369587 2.758532 6.219815 4.210779 4.867493 5.803917 4.156622 3.825260 3.557966 0.000000 2.732588 3.736872 4.371064 4.547726 2.073278 3.344158 2.632459 2.920335 1.104861 2.186244 4.268322 2.829990 5.145039 4.251862 3.847546 4.547833 3.679167 3.380253 2.350065 1.793082 0.000000 2.828546 3.862925 4.670015 3.503507 2.815189 3.671854 3.419089 4.533252 2.179972 1.106858 5.606912 2.183320 6.860015 2.796465 2.951602 3.321334 4.080565 5.165374 4.351380 3.092840 2.502138 0.000000 3.990427 2.586632 4.110090 4.182348 2.773010 2.965481 3.954051 5.133054 2.176487 1.105086 6.432354 2.181024 7.662396 2.810708 4.104547 4.832930 4.422786 5.425795 5.088005 2.546009 3.091971 1.784348 0.000000 2.629121 6.417128 5.199025 4.231406 4.192745 5.238691 2.803667 2.175475 4.900550 5.801637 1.106153 6.861898 2.183252 7.953610 3.530190 4.135122 3.120105 3.093103 2.530553 5.696379 4.340274 5.363063 6.457395 0.000000 3.364705 6.019640 4.322437 4.300989 4.130812 4.755251 2.778233 2.178245 5.238893 6.305941 1.108586 7.556578 2.180703 8.720872 4.091548 5.124058 2.560989 2.532051 3.096844 5.867715 4.973313 6.040240 6.726120 1.777743 0.000000 5.353696 4.075389 5.944296 6.344272 4.153997 4.654744 5.347185 5.991891 2.783662 2.178800 7.408873 1.108820 8.299537 2.179310 5.906854 6.353881 6.148555 6.214488 5.499048 2.528128 3.185156 3.094875 2.519534 7.457000 7.998184 0.000000 4.558988 4.979834 6.343238 5.935602 4.176830 5.130608 4.961817 5.474543 2.773481 2.185899 6.696114 1.109771 7.550259 2.181567 5.187964 5.316680 5.908241 5.972340 4.807840 3.055849 2.596192 2.546432 3.097777 6.528011 7.425409 1.777606 0.000000 5.013754 6.966589 5.685980 6.548570 5.212542 5.899783 4.248038 2.829078 5.960651 7.339847 2.199599 8.287671 1.106069 9.672723 6.143605 7.066837 4.464109 2.612917 3.169743 6.255860 5.462094 7.335128 7.908083 3.109453 2.545489 8.507880 7.960343 0.000000 5.051114 8.026483 6.614478 6.533951 6.007204 6.858025 4.753634 3.525153 6.744205 7.925264 2.198343 8.889216 1.104857 10.140930 6.004784 6.642534 4.920522 3.813725 3.818069 7.271900 6.127214 7.674610 8.573726 2.529084 2.525572 9.304534 8.470921 1.785847 0.000000 4.553913 7.318154 6.384414 6.506515 5.265616 6.301446 4.268161 2.829388 5.667664 6.913100 2.199326 7.660009 1.106310 8.987408 5.786650 6.385964 4.811593 3.164041 2.618501 6.097994 4.892985 6.789477 7.683736 2.549263 3.108376 8.002199 7.129558 1.786667 1.785967 0.000000 6.495241 6.122244 7.849130 7.223824 6.033404 6.625372 6.986440 7.782969 4.749391 3.530857 9.004500 2.201179 9.987439 1.105138 6.686854 6.601285 7.757665 8.250330 7.243787 4.882934 4.949681 3.815879 3.821110 8.774413 9.619696 2.523414 2.527991 10.399444 10.884685 9.622565 0.000000 5.969350 4.976977 6.713268 6.182842 5.268416 5.568585 6.327061 7.391720 4.263418 2.826083 8.638755 2.196149 9.799483 1.105712 5.925081 6.065460 6.898957 7.795834 7.096285 4.453710 4.816656 3.148294 2.618841 8.477185 9.068969 2.543480 3.106832 10.153645 10.693439 9.630132 1.786996 0.000000 5.272174 5.750358 7.077712 5.767667 5.293726 5.980761 6.010940 6.984353 4.263208 2.837596 8.040396 2.199500 9.177788 1.106308 5.212132 4.968625 6.692321 7.610688 6.579607 4.780164 4.453716 2.615002 3.186763 7.676026 8.573378 3.107380 2.547726 9.704650 9.980371 8.921609 1.786852 1.785570 0.000000 2.682344 6.108023 6.040073 3.162617 4.460769 5.479720 4.093039 5.037322 4.363581 3.793746 5.402375 4.561816 6.689485 4.764373 2.156062 1.104421 4.560117 6.017196 4.944407 5.443884 4.165699 2.707592 4.381045 4.674516 5.793562 5.610600 4.451973 7.485243 7.176205 6.655998 5.618960 5.250452 3.987030 0.000000 2.632609 6.917024 6.270595 3.196763 4.959646 6.010021 4.061406 4.714184 5.234753 5.110711 4.554374 6.033662 5.779722 6.454129 2.158488 1.103424 4.355824 5.776475 4.782677 6.332302 4.874153 4.118636 5.711538 3.625075 4.857315 7.012577 5.806220 6.694863 6.031673 5.860860 7.299887 6.952707 5.733280 1.777354 0.000000 3.344119 6.712209 6.176587 2.635680 5.209881 5.953218 4.613412 5.695497 5.542653 5.030794 5.758105 6.045774 7.157910 6.145379 2.147763 1.099230 4.663035 6.637342 5.916718 6.628567 5.520309 3.972176 5.327237 5.002594 5.833510 7.046886 6.112856 7.953605 7.464893 7.366215 7.079926 6.397422 5.351095 1.800395 1.803756 0.000000 0.5371544 0.3186618 0.2809179 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= 196 197 197 197 197 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 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= 9316 NPrTT= 46756 LenC2= 8476 LenP2D= 27154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.08D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 195 195 195 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -801.732095185365 -801.357466934298 0.374628251067 -802.014101599308 -0.656634665010 -801.845229451273 0.168872148035 -802.295425312044 -0.450195860771 -802.329022568368 -0.033597256324 -802.331539917558 -0.002517349190 -802.342009424635 -0.010469507077 -802.342509969910 -0.000500545276 -802.342516767868 -0.000006797958 -802.342520389238 -0.000003621369 -802.342325257009 0.000195132228 -802.342325002519 0.000000254490 -802.342325468150 -0.000000465631 -802.342325495973 -0.000000027823 -802.342325573916 -0.000000077943 -802.342325579832 -0.000000005916 -802.342325580089 -0.000000000258 -802.342325580112 -0.000000000022 -802.342325580 19 7.997368441068e+02 -4.315328863603e+03 1.493040098181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216672. IVT= 141422 IEndB= 141422 NGot= 2818572288 MDV= 2616415817 LenX= 2616415817 LenY= 2616375376 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.37664985e-01 8.35312702e-01 -2.11862870e+00 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 8 7 7 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 -0.001150018 -0.018641048 -0.021156939 -0.051914200 -0.045509977 -0.017704771 0.040264644 -0.001145592 0.056510696 -0.013869310 -0.011828562 0.033473432 0.017900054 0.021051521 -0.033265399 0.011797987 0.027499718 -0.015654738 0.022839226 -0.017165425 0.012874010 -0.000443373 0.006587459 -0.008405300 -0.018307954 -0.001134301 0.000735741 -0.006142672 0.002695100 -0.004817718 0.000225862 0.006492114 0.007084106 0.001227753 -0.000529580 0.001612604 -0.000721455 -0.003673145 -0.000801260 -0.004563469 0.001095932 -0.003233543 0.002349926 0.034810588 -0.009144947 -0.001191307 0.007442305 0.002339804 -0.006549612 -0.004448825 0.009325726 -0.002343897 -0.005081772 0.004938160 -0.006191401 -0.000608639 -0.004552597 -0.001719953 -0.007892889 -0.000859573 0.008874648 0.004492308 0.002811236 0.001846533 0.005441427 0.002936618 0.001030193 -0.005819512 0.004045382 -0.001716178 0.006749929 0.000202465 0.004279974 0.001462846 0.007218009 0.001526814 -0.006790326 -0.004119102 0.003903216 0.004748633 -0.006474607 0.000786535 -0.007757734 0.000932516 0.006298899 0.000785007 -0.001802946 -0.002511635 -0.001191265 -0.007144504 -0.006043819 0.000895891 -0.004729008 -0.003353951 -0.004051370 0.004565029 -0.001452133 0.006143592 0.003683676 0.000896468 0.001082853 -0.008330084 0.005795542 0.001224922 -0.005910208 -0.001657938 0.002567817 0.002818034 0.056510696 0.013418202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -802.372748257428 -802.372804224994 -0.000055967566 -802.372910613205 -0.000106388211 -802.372901864708 0.000008748497 -802.372911035227 -0.000009170519 -802.372911323811 -0.000000288584 -802.372911420925 -0.000000097114 -802.372911438633 -0.000000017708 -802.372911439315 -0.000000000682 -802.372911439331 -0.000000000016 -802.372911439370 -0.000000000039 -802.372911439 11 7.986431692065e+02 -4.289255315360e+03 1.480838484764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216672. IVT= 141422 IEndB= 141422 NGot= 2818572288 MDV= 2616415817 LenX= 2616415817 LenY= 2616375376 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819872 -18.789084 -18.789023 -18.777809 -14.225891 -14.082335 -10.046302 -10.012453 -9.953541 -9.922306 -9.917068 -9.906265 -9.902804 -9.902499 -9.892754 -9.888741 -1.116325 -1.022979 -0.952813 -0.950976 -0.892151 -0.748905 -0.733732 -0.707030 -0.683625 -0.677258 -0.619830 -0.602022 -0.558579 -0.540984 -0.532757 -0.511918 -0.497766 -0.474663 -0.460821 -0.454154 -0.433558 -0.429524 -0.423387 -0.420068 -0.412544 -0.397985 -0.390100 -0.381676 -0.377211 -0.361876 -0.353390 -0.352969 -0.349716 -0.326173 -0.324491 -0.320432 -0.313332 -0.308256 -0.301732 -0.297386 -0.291680 -0.283916 -0.259762 -0.255729 -0.244091 -0.238178 -0.227065 -0.098454 -0.062860 0.022845 0.048126 0.067048 0.070739 0.077169 0.082099 0.084726 0.095342 0.112476 0.119602 0.121928 0.124412 0.130095 0.139184 0.142128 0.146279 0.149122 0.154361 0.159290 0.160595 0.165003 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31.470828 41.477149 41.505918 41.510724 41.584273 29.115491 29.116466 29.116789 29.116829 22.049636 22.045641 15.957783 15.959606 15.957891 15.954762 15.956545 15.958660 15.959183 15.957167 15.957637 15.957688 2.437714 2.466956 2.739539 2.768309 2.226358 1.522352 1.485984 1.498536 1.643788 1.562362 1.650239 1.486516 1.939018 1.381562 1.299155 1.342044 2.440098 1.658559 1.838815 1.620052 1.441862 1.268085 1.665710 1.478436 1.429050 1.438324 1.216548 1.061934 1.227966 1.321735 1.331454 1.160099 1.438410 1.271005 1.494226 1.607324 1.521526 1.176385 1.267941 1.161771 1.095417 2.212336 2.403266 2.413855 2.404352 2.247488 2.419350 2.836656 2.265578 3.166193 2.312984 1.062530 1.558869 1.080017 1.657047 1.378746 1.161234 1.291990 1.466178 1.283811 1.226674 1.145657 1.577634 1.512242 1.420769 1.349741 1.485876 1.663695 1.890082 1.124329 1.149365 1.116062 1.026402 1.687844 1.549373 1.309428 1.328339 1.421745 1.438641 1.446032 1.766842 1.978457 1.476327 1.499894 1.832277 1.596992 1.375998 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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 O N N 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 -0.246117 -0.185864 -0.185069 -0.194030 -0.002105 0.088089 -0.074630 -0.379241 -0.395745 -0.384785 -0.359116 -0.358662 -0.693725 -0.696451 0.283603 -0.768051 0.296619 0.221032 0.220237 0.249250 0.231377 0.212689 0.247558 0.230065 0.201610 0.204026 0.191132 0.214622 0.226465 0.212706 0.218895 0.219537 0.213894 0.242721 0.246543 0.250920 0.00000 -14.08234 -10.04630 -10.01245 -9.95354 -9.92231 -9.91707 -9.90627 -9.90280 -9.90250 -9.89275 -9.88874 -1.11632 -1.02298 -0.95281 -0.95098 -0.89215 -0.74890 -0.73373 -0.70703 -0.68362 -0.67726 -0.61983 -0.60202 -0.55858 -0.54098 -0.53276 -0.51192 -0.49777 -0.47466 -0.46082 -0.45415 -0.43356 -0.42952 -0.42339 -0.42007 -0.41254 -0.39798 -0.39010 -0.38168 -0.37721 -0.36188 -0.35339 -0.35297 -0.34972 -0.32617 -0.32449 -0.32043 -0.31333 -0.30826 -0.30173 -0.29739 -0.29168 -0.28392 -0.25976 -0.25573 -0.24409 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81987 -18.78908 -18.78902 -18.77781 -14.22589 -14.08234 -10.04630 -10.01245 -9.95354 -9.92231 -9.91707 -9.90627 -9.90280 -9.90250 -9.89275 -9.88874 -1.11632 -1.02298 -0.95281 -0.95098 -0.89215 -0.74890 -0.73373 -0.70703 -0.68362 -0.67726 -0.61983 -0.60202 -0.55858 -0.54098 -0.53276 -0.51192 -0.49777 -0.47466 -0.46082 -0.45415 -0.43356 -0.42952 -0.42339 -0.42007 -0.41254 -0.39798 -0.39010 -0.38168 -0.37721 -0.36188 -0.35339 -0.35297 -0.34972 -0.32617 -0.32449 -0.32043 -0.31333 -0.30826 -0.30173 -0.29739 -0.29168 -0.28392 -0.25976 -0.25573 -0.24409 -0.23818 -0.22706 -0.09845 -0.06286 0.02285 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13244 0.85924 0.94954 0.91774 1.25239 0.97809 1.17778 0.47188 0.17344 0.36833 1.13275 0.85883 0.99024 0.92331 0.89673 1.09976 1.29887 0.21841 0.37652 0.42201 1.13275 0.85881 0.99130 0.92175 1.06804 1.15167 1.07430 0.30353 0.40131 0.31445 1.13255 0.85912 0.97990 0.85705 1.00927 1.30229 1.06036 0.37421 0.42422 0.21614 1.15930 0.83092 0.82778 0.71584 0.99881 1.12455 0.90498 0.11349 0.32121 0.05405 1.15970 0.83065 0.90879 0.53873 0.96240 0.98781 0.94839 0.08337 0.26742 0.18787 1.17449 0.81397 0.75133 0.58244 0.81807 0.70249 0.99877 0.03899 -0.00001 0.16232 1.17428 0.81417 0.72733 0.61961 0.86948 0.90310 0.89556 0.06185 0.16705 0.13022 1.17432 0.81418 0.73587 0.64643 0.84945 0.95207 0.83381 0.06821 0.16401 0.11890 1.17429 0.81421 0.72655 0.61395 0.86747 0.88283 0.91050 0.06296 0.12487 0.15821 1.17429 0.81430 0.72394 0.61169 0.84754 0.90470 0.90514 0.05783 0.15515 0.14344 1.17430 0.81431 0.72382 0.61152 0.86900 0.89822 0.88529 0.07742 0.14281 0.14466 1.17425 0.81437 0.72448 0.69064 0.90169 0.90525 0.89562 0.19341 0.20520 0.18979 1.17426 0.81437 0.72491 0.68695 0.89114 0.88974 0.92025 0.17846 0.18163 0.22933 1.17470 0.81398 0.81496 0.22537 0.71175 0.86487 0.84233 0.15932 0.02894 0.05243 1.17416 0.81432 0.72680 0.72038 0.93695 0.87348 0.93695 0.20897 0.15753 0.20918 0.50063 0.20484 0.50918 0.27246 0.51202 0.28601 0.50856 0.24718 0.51196 0.27508 0.51486 0.29309 0.51011 0.25088 0.51284 0.26759 0.51316 0.28168 0.51317 0.28279 0.51393 0.29523 0.51054 0.27415 0.51072 0.26644 0.51073 0.27794 0.51104 0.26983 0.51023 0.26955 0.51096 0.28185 0.50264 0.25071 0.50275 0.24679 0.50466 0.24277 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 O N N 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 -0.280848 -0.217427 -0.217897 -0.215108 -0.050934 0.124876 -0.042848 -0.362651 -0.357260 -0.335842 -0.338013 -0.341344 -0.694709 -0.691025 0.311334 -0.758725 0.294527 0.218360 0.201963 0.244257 0.212955 0.192045 0.239006 0.219575 0.205164 0.204036 0.190840 0.215314 0.222844 0.211331 0.219134 0.220216 0.207190 0.246642 0.250456 0.252567 0.00000 4.04702690e-01 9.66841969e-01 -2.39185762e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0287 2.4575 -6.0795 6.6376 -92.1987 -95.8255 -110.9273 -3.4750 1.6530 4.8695 7.4518 3.8250 -11.2768 -3.4750 1.6530 4.8695 13.2622 59.3844 -3.3400 13.6872 10.6947 -0.1293 -2.2861 14.8495 -13.8638 -8.6371 -3434.4797 -1436.1872 -1132.5187 143.8114 28.6967 142.3345 85.3631 5.9084 82.7410 -856.0511 -767.9549 -493.6597 31.3396 14.0667 36.2811 0 -802.3729114 6.63E-9 3.183E-5 5.5402013,2.8437988,-8.384,-2.5835411,1.2289959,3.6203899 C01 [X(C10H20N2O4)] 0.4047027 0.966842 -2.3918576 @ 0.000019885 -0.000088386 0.000067683 0.000025195 0.000018744 -0.000014982 0.000035156 -0.000015132 0.000033327 -0.000016463 -0.000004778 0.000018019 -0.000046063 -0.000104805 0.000121681 -0.000056630 0.000041757 -0.000113879 0.000064645 0.000159547 -0.000094217 -0.000029085 -0.000018480 0.000017740 -0.000014944 0.000010872 -0.000011293 0.000007916 -0.000022964 0.000016479 -0.000016031 -0.000005027 -0.000000434 0.000001708 0.000004324 -0.000011043 0.000000036 -0.000002510 -0.000006189 -0.000003586 0.000007430 0.000004633 0.000020237 0.000002348 -0.000042700 0.000009258 -0.000007036 0.000017524 -0.000010193 -0.000019907 0.000007641 0.000002546 -0.000005411 -0.000010812 0.000007474 0.000000423 -0.000004491 0.000004695 0.000005484 0.000000391 -0.000007693 0.000012071 -0.000006880 0.000002367 0.000009216 0.000004808 -0.000001903 0.000006760 0.000000600 0.000004889 0.000005419 -0.000001356 0.000000908 -0.000003642 -0.000001902 -0.000002749 0.000003328 0.000000387 -0.000000088 0.000001781 -0.000000968 -0.000002202 -0.000002895 -0.000004659 0.000000046 -0.000001982 -0.000003848 -0.000003348 -0.000000738 -0.000004201 -0.000002015 0.000008021 0.000002962 0.000003042 0.000001454 0.000002953 0.000002886 0.000007130 0.000003593 -0.000004742 0.000002204 0.000005989 -0.000000912 -0.000002013 -0.000000746 0.000005757 -0.000002605 0.000008191 212.11799999999988 AuxInfo=1/0/N:14,13,16,12,11,10,8,9,15,7,5,6,4,2,3,1/E:(14,15)/CRV:9.3,13.1,14.1,15.1/rA:36OO1O1O1NNCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3s5;s1s5;s7;s5;s9;s8;s10;s11;s12;s1s4;s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000122983 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:14,13,16,12,11,10,8,9,15,7,5,6,4,2,3,1/E:(14,15)/CRV:9.3,13.1,14.1,15.1/rA:36OO1O1O1NNCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3s5;s1s5;s7;s5;s9;s8;s10;s11;s12;s1s4;s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13909.inp" -scrdir="/scratch/" chk=000122983-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000122983 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 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 (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| 0.000450 0.000089 0.089560 0.028480 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.318182e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1207.4006941111 200 464 200 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 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 0 212.11799999999988 AuxInfo=1/0/N:14,13,16,12,11,10,8,9,15,7,5,6,4,2,3,1/E:(14,15)/CRV:9.3,13.1,14.1,15.1/rA:36OO1O1O1NNCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3s5;s1s5;s7;s5;s9;s8;s10;s11;s12;s1s4;s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.559855 0.000000 3.944937 2.298688 0.000000 2.340975 4.617389 3.634250 0.000000 2.403222 2.302899 2.319135 3.323083 0.000000 3.565578 1.292597 1.292223 3.683949 1.414161 0.000000 1.494194 3.635538 2.719907 2.783772 1.469241 2.474554 0.000000 2.428809 4.599629 3.668449 4.168190 2.513660 3.509465 1.535088 0.000000 2.951818 2.691009 3.652845 4.231715 1.477758 2.479997 2.597984 3.295655 0.000000 3.404334 3.145648 4.418139 4.170850 2.542200 3.239977 3.562117 4.568502 1.546120 0.000000 2.984737 5.971540 4.639111 4.506264 3.880461 4.778429 2.562907 1.545030 4.733493 5.854809 0.000000 4.634478 4.255979 5.840513 5.620404 3.892485 4.595643 4.900643 5.654826 2.553552 1.546042 6.959631 0.000000 4.390713 7.068917 5.823031 6.048867 5.072700 5.951856 3.934349 2.561660 5.754142 7.010473 1.543283 7.947031 0.000000 5.562384 5.246211 6.862407 6.148815 5.107035 5.675343 6.048999 6.968411 3.935743 2.566680 8.177483 1.543566 9.257051 0.000000 1.416560 4.924017 4.210765 1.245832 3.182619 3.992573 2.479676 3.687091 3.804897 3.770775 4.008544 5.080542 5.500561 5.674171 0.000000 2.396722 6.178356 5.702100 2.472216 4.442433 5.373384 3.790712 4.762111 4.700608 4.359986 4.896524 5.366532 6.259348 5.682885 1.511366 0.000000 2.134958 3.753328 2.193875 2.407613 2.076122 2.477295 1.104359 2.201060 3.452615 4.266148 2.802525 5.718628 4.239750 6.759219 2.576160 4.038847 0.000000 3.379863 4.365697 3.377928 4.821604 2.699238 3.340887 2.142223 1.107378 3.568669 4.993765 2.184523 6.063809 2.798704 7.454926 4.549735 5.749882 2.545165 0.000000 2.646185 4.901832 4.448665 4.758738 2.794890 4.002082 2.176747 1.107563 3.050208 4.337808 2.185744 5.169907 2.803673 6.537749 4.050076 4.885306 3.109472 1.783934 0.000000 3.989367 2.465922 3.874764 5.184564 2.104567 2.649249 3.382143 3.843598 1.105308 2.181816 5.369587 2.758533 6.219816 4.210779 4.867494 5.803918 4.156623 3.825260 3.557967 0.000000 2.732588 3.736872 4.371064 4.547725 2.073278 3.344158 2.632458 2.920335 1.104861 2.186245 4.268322 2.829991 5.145039 4.251862 3.847546 4.547833 3.679167 3.380252 2.350065 1.793082 0.000000 2.828547 3.862925 4.670015 3.503507 2.815189 3.671854 3.419089 4.533252 2.179973 1.106859 5.606912 2.183321 6.860015 2.796465 2.951601 3.321334 4.080565 5.165374 4.351381 3.092840 2.502138 0.000000 3.990427 2.586632 4.110090 4.182348 2.773010 2.965481 3.954051 5.133053 2.176486 1.105085 6.432354 2.181025 7.662395 2.810708 4.104547 4.832929 4.422786 5.425794 5.088005 2.546009 3.091970 1.784347 0.000000 2.629121 6.417128 5.199025 4.231405 4.192745 5.238691 2.803666 2.175476 4.900551 5.801638 1.106153 6.861898 2.183251 7.953610 3.530190 4.135122 3.120104 3.093104 2.530553 5.696380 4.340274 5.363063 6.457395 0.000000 3.364705 6.019640 4.322437 4.300989 4.130812 4.755252 2.778233 2.178245 5.238894 6.305941 1.108587 7.556578 2.180702 8.720871 4.091549 5.124057 2.560989 2.532052 3.096844 5.867716 4.973312 6.040240 6.726120 1.777743 0.000000 5.353696 4.075390 5.944296 6.344272 4.153997 4.654743 5.347184 5.991891 2.783662 2.178799 7.408872 1.108820 8.299537 2.179311 5.906854 6.353881 6.148555 6.214487 5.499048 2.528127 3.185156 3.094875 2.519534 7.457000 7.998184 0.000000 4.558989 4.979835 6.343239 5.935602 4.176831 5.130609 4.961818 5.474544 2.773481 2.185899 6.696114 1.109771 7.550259 2.181567 5.187964 5.316681 5.908242 5.972340 4.807840 3.055850 2.596193 2.546433 3.097777 6.528012 7.425409 1.777606 0.000000 5.013755 6.966589 5.685980 6.548570 5.212542 5.899783 4.248038 2.829078 5.960652 7.339847 2.199599 8.287672 1.106069 9.672723 6.143606 7.066837 4.464109 2.612917 3.169743 6.255860 5.462093 7.335129 7.908083 3.109453 2.545490 8.507880 7.960344 0.000000 5.051113 8.026483 6.614478 6.533951 6.007203 6.858025 4.753634 3.525153 6.744205 7.925264 2.198343 8.889216 1.104857 10.140929 6.004784 6.642533 4.920521 3.813726 3.818068 7.271901 6.127213 7.674610 8.573726 2.529083 2.525572 9.304533 8.470921 1.785847 0.000000 4.553913 7.318155 6.384414 6.506515 5.265615 6.301446 4.268160 2.829388 5.667664 6.913100 2.199326 7.660009 1.106311 8.987407 5.786651 6.385964 4.811594 3.164042 2.618500 6.097994 4.892985 6.789477 7.683736 2.549263 3.108377 8.002199 7.129558 1.786668 1.785968 0.000000 6.495241 6.122244 7.849131 7.223825 6.033405 6.625372 6.986440 7.782969 4.749390 3.530857 9.004499 2.201179 9.987438 1.105139 6.686854 6.601285 7.757665 8.250330 7.243787 4.882933 4.949681 3.815880 3.821110 8.774414 9.619696 2.523414 2.527990 10.399444 10.884684 9.622565 0.000000 5.969350 4.976977 6.713268 6.182842 5.268417 5.568585 6.327061 7.391720 4.263418 2.826083 8.638754 2.196148 9.799483 1.105713 5.925081 6.065461 6.898957 7.795834 7.096285 4.453710 4.816656 3.148294 2.618841 8.477185 9.068970 2.543481 3.106832 10.153645 10.693439 9.630131 1.786996 0.000000 5.272175 5.750358 7.077713 5.767668 5.293726 5.980761 6.010940 6.984353 4.263208 2.837597 8.040396 2.199499 9.177788 1.106308 5.212131 4.968625 6.692321 7.610688 6.579607 4.780164 4.453716 2.615002 3.186763 7.676026 8.573378 3.107380 2.547726 9.704650 9.980371 8.921608 1.786852 1.785571 0.000000 2.682344 6.108023 6.040073 3.162617 4.460769 5.479720 4.093039 5.037323 4.363581 3.793746 5.402375 4.561816 6.689485 4.764372 2.156062 1.104422 4.560117 6.017196 4.944407 5.443885 4.165699 2.707592 4.381045 4.674516 5.793562 5.610600 4.451973 7.485244 7.176205 6.655998 5.618960 5.250452 3.987030 0.000000 2.632609 6.917025 6.270595 3.196764 4.959646 6.010022 4.061406 4.714185 5.234753 5.110712 4.554375 6.033663 5.779723 6.454128 2.158488 1.103424 4.355825 5.776475 4.782677 6.332303 4.874153 4.118636 5.711538 3.625075 4.857315 7.012577 5.806221 6.694864 6.031673 5.860861 7.299887 6.952707 5.733280 1.777354 0.000000 3.344119 6.712209 6.176587 2.635680 5.209881 5.953218 4.613412 5.695497 5.542653 5.030794 5.758105 6.045775 7.157910 6.145378 2.147763 1.099230 4.663035 6.637342 5.916718 6.628568 5.520309 3.972176 5.327237 5.002594 5.833509 7.046886 6.112857 7.953605 7.464892 7.366215 7.079927 6.397423 5.351095 1.800394 1.803756 0.000000 C10H20N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:14,13,16,12,11,10,8,9,15,7,5,6,4,2,3,1/E:(14,15)/CRV:9.3,13.1,14.1,15.1/rA:36OO1O1O1NNCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3s5;s1s5;s7;s5;s9;s8;s10;s11;s12;s1s4;s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5371544 0.3186618 0.2809179 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= 9316 NPrTT= 46756 LenC2= 8476 LenP2D= 27154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.08D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -801.758888174715 -801.430832926328 0.328055248387 -801.995356662262 -0.564523735934 -801.150821573921 0.844535088340 -802.309739145616 -1.158917571695 -802.333063329769 -0.023324184153 -802.357112624588 -0.024049294819 -802.370237464344 -0.013124839755 -802.372380221440 -0.002142757096 -802.372753542527 -0.000373321087 -802.372758655566 -0.000005113038 -802.372935917652 -0.000177262086 -802.372935906817 0.000000010834 -802.372936175670 -0.000000268853 -802.372936163877 0.000000011793 -802.372936296902 -0.000000133024 -802.372936300708 -0.000000003806 -802.372936301642 -0.000000000934 -802.372936301666 -0.000000000025 -802.372936301681 -0.000000000014 -802.372936302 20 7.986430034468e+02 -4.289254948410e+03 1.480838314551e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206217008. IVT= 141758 IEndB= 141758 NGot= 2818572288 MDV= 2616415481 LenX= 2616415481 LenY= 2616375040 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= 20100 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= 2818571724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085792. 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= 20100 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= 8.63D-15 1.00D-09 XBig12= 1.86D+02 8.17D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.63D-15 1.00D-09 XBig12= 3.70D+02 7.71D+00. 108 vectors produced by pass 2 Test12= 8.63D-15 1.00D-09 XBig12= 6.11D-01 7.11D-02. 108 vectors produced by pass 3 Test12= 8.63D-15 1.00D-09 XBig12= 1.65D-04 1.15D-03. 57 vectors produced by pass 4 Test12= 8.63D-15 1.00D-09 XBig12= 9.96D-09 1.14D-05. 4 vectors produced by pass 5 Test12= 8.63D-15 1.00D-09 XBig12= 8.32D-13 1.01D-07. 1 vectors produced by pass 6 Test12= 8.63D-15 1.00D-09 XBig12= 3.07D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 494 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.861 1.039 139.581 1.769 -7.026 128.985 245.062 18.699 236.475 20.227 -37.304 253.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1706.500S 2017-08-27T11:02:23.000+02:00 -18.81988 -18.78909 -18.78902 -18.77781 -14.22589 -14.08232 -10.04631 -10.01245 -9.95353 -9.92231 -9.91707 -9.90627 -9.90281 -9.90250 -9.89276 -9.88875 -1.11633 -1.02298 -0.95281 -0.95098 -0.89215 -0.74891 -0.73373 -0.70703 -0.68363 -0.67726 -0.61983 -0.60202 -0.55858 -0.54098 -0.53276 -0.51192 -0.49777 -0.47466 -0.46082 -0.45416 -0.43356 -0.42953 -0.42339 -0.42007 -0.41254 -0.39799 -0.39011 -0.38168 -0.37721 -0.36188 -0.35339 -0.35297 -0.34972 -0.32617 -0.32449 -0.32043 -0.31333 -0.30826 -0.30173 -0.29739 -0.29168 -0.28392 -0.25976 -0.25573 -0.24409 -0.23818 -0.22707 -0.09845 -0.06286 0.02285 0.04812 0.06704 0.07074 0.07717 0.08209 0.08473 0.09535 0.11247 0.11959 0.12192 0.12440 0.13010 0.13918 0.14212 0.14627 0.14911 0.15435 0.15929 0.16059 0.16499 0.16869 0.17153 0.17395 0.18381 0.18861 0.19113 0.19413 0.20592 0.21240 0.21764 0.22630 0.23417 0.23991 0.24709 0.25388 0.26086 0.26453 0.26625 0.26974 0.28042 0.28442 0.30146 0.30873 0.31213 0.32491 0.34183 0.34494 0.35428 0.36491 0.37466 0.38267 0.39596 0.40076 0.40699 0.42584 0.44346 0.45335 0.47280 0.47855 0.48145 0.49249 0.51460 0.52271 0.53518 0.54970 0.55756 0.59907 0.60162 0.63152 0.65589 0.69227 0.71152 0.72527 0.73471 0.74527 0.78847 0.79694 0.81390 0.82347 0.84238 0.84841 0.86194 0.87275 0.89551 0.91003 0.93460 0.93878 0.96400 0.98735 1.00493 1.01946 1.02738 1.03861 1.06755 1.06874 1.07634 1.08061 1.09308 1.09874 1.12018 1.13580 1.14508 1.15869 1.17615 1.17919 1.19556 1.22203 1.23378 1.24910 1.28023 1.31343 1.37957 1.46416 1.50729 1.64312 1.65602 1.74030 1.81312 22.36248 22.44887 22.49350 22.55413 22.58583 22.59573 22.62717 22.64035 22.65884 22.67074 31.21926 31.47084 41.47714 41.50591 41.51072 41.58427 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 O N N 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 -0.280833 -0.217440 -0.217894 -0.215033 -0.050682 0.124820 -0.042778 -0.362701 -0.357455 -0.335863 -0.338006 -0.341232 -0.694762 -0.691196 0.311143 -0.758737 0.294463 0.218380 0.201972 0.244264 0.213010 0.192060 0.239027 0.219610 0.205149 0.204009 0.190829 0.215322 0.222853 0.211344 0.219161 0.220265 0.207239 0.246664 0.250454 0.252576 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 O O O O N N C C C C C C C C C C -0.280833 -0.217440 -0.217894 -0.215033 -0.050682 0.124820 0.251685 0.057651 0.099819 0.095225 0.086753 0.053606 -0.045244 -0.044531 0.311143 -0.009044 0.00000 2.83360646e-01 1.67772946e+00 -1.98107936e+00 1.52860665e+02 1.03924334e+00 1.39580784e+02 1.76862577e+00 -7.02582070e+00 1.28985347e+02 -33.5951 -8.5892 0.0004 0.0007 0.0008 1.2083 6.5771 17.9783 21.0628 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.4850 17.0064 20.7185 40.9718 60.0155 66.1125 66.3936 71.1807 84.7267 91.4604 130.5966 150.7492 176.9803 208.2127 228.0515 234.8860 237.7738 270.0736 288.4913 307.9610 349.6184 384.7498 423.6452 470.2481 502.2237 560.0901 603.9234 626.5812 662.6120 668.6157 731.5101 731.8836 781.3732 792.0881 818.6956 875.9512 900.4980 902.9787 905.0657 914.6705 977.2069 995.6110 1013.7963 1038.3249 1040.7454 1068.1509 1072.1557 1109.2929 1112.1300 1133.0254 1149.8632 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