Gaussian 09 GINC-KIMIK2019 CBGUSER 000289710 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.15249999999997 0 1 AuxInfo=1/0/N:8,9,5,6,12,13,10,11,3,4,15,14,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.2,12.3,13.3,14.1/rA:33NN1CCCCC3CCC3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s5;s6;s7;s7;s10;s11;s12s13;s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6980.inp" -scrdir="/scratch/" chk=000289710.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289710 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 3 4 7 15 5 16 17 6 18 19 8 20 21 9 22 23 10 11 24 25 26 27 28 29 12 30 13 31 14 32 14 33 15 1.4849 1.4849 1.3902 1.1579 1.5398 1.1147 1.1128 1.5398 1.1146 1.1128 1.5242 1.1092 1.1075 1.5242 1.1092 1.1075 1.4244 1.4244 1.0965 1.0974 1.0962 1.0965 1.0974 1.0962 1.3855 1.0872 1.3856 1.0872 1.4086 1.092 1.4086 1.092 1.4242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 1 1 5 5 16 1 1 1 6 6 18 3 3 3 8 8 20 4 4 4 9 9 22 1 1 10 5 5 5 24 24 25 6 6 6 27 27 28 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 7 7 5 16 17 16 17 17 6 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 11 11 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 13 31 31 14 32 32 14 33 33 13 15 15 116.1198 121.9412 121.9387 111.202 109.8325 109.101 110.3044 110.3633 105.8944 111.1749 109.8476 109.1169 110.3049 110.3583 105.8969 111.0344 109.9013 110.0735 110.1814 110.1726 105.3278 111.0346 109.9019 110.0705 110.1835 110.1761 105.3244 120.7294 120.7277 118.5429 111.914 110.9535 111.9863 107.0391 107.5347 107.1444 111.9137 110.9528 111.9869 107.0399 107.5351 107.1437 120.3809 120.2905 119.3286 120.3802 120.2924 119.3274 120.6576 119.8888 119.4535 120.6583 119.8882 119.4534 119.38 120.3101 120.3099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 2 2 15 15 14 14 33 33 -1 -2 179.9996 estimate D2E/DX2|estimate D2E/DX2 179.9984 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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 4 4 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 11 11 1 1 10 10 7 7 30 30 7 7 31 31 10 10 32 32 11 11 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 16 17 5 16 17 6 18 19 6 18 19 10 11 10 11 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 12 30 12 30 13 31 13 31 14 32 14 32 14 33 14 33 13 15 13 15 12 15 12 15 -92.3454 145.2716 29.614 87.491 -34.892 -150.5496 -92.5399 145.0844 29.4063 87.6238 -34.752 -150.4301 -1.5397 178.4282 178.2872 -1.7449 -179.5454 -57.3833 58.186 -57.4357 64.7264 -179.7043 59.2315 -178.6064 -63.0371 -179.5889 -57.4237 58.14 -57.4781 64.687 -179.7492 59.1894 -178.6454 -63.0816 60.5357 -179.9752 -60.3041 -61.4634 58.0257 177.6969 -177.2534 -57.7642 61.9069 60.5367 -179.9738 -60.3037 -61.4646 58.0249 177.695 -177.2536 -57.7641 61.906 179.8984 -0.1376 -0.0702 179.8938 179.976 -0.0683 -0.0554 179.9003 0.1298 -179.9535 -179.8346 0.0822 0.1219 -179.9594 -179.8343 0.0844 -0.0638 179.9356 -179.9809 0.0185 -0.063 179.9375 -179.9821 0.0185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7305 LenP2D= 24071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.68D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00248 0.00440 0.00446 0.00570 0.00689 0.00904 0.01768 0.01777 0.01838 0.01944 0.01976 0.01993 0.02012 0.02085 0.02095 0.02157 0.02161 0.02901 0.03537 0.03571 0.03853 0.04380 0.04700 0.04827 0.05302 0.05320 0.05512 0.05522 0.05545 0.05546 0.08213 0.08226 0.08971 0.09570 0.11910 0.12117 0.12808 0.12984 0.15590 0.15960 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16015 0.16102 0.19689 0.21881 0.21942 0.22002 0.22831 0.23083 0.23582 0.24999 0.25009 0.25070 0.27448 0.28532 0.28544 0.29966 0.30442 0.32114 0.32307 0.32350 0.32614 0.32688 0.32769 0.32866 0.32884 0.33913 0.33977 0.34011 0.34037 0.34076 0.34099 0.34111 0.34272 0.34578 0.34586 0.35140 0.35438 0.40366 0.40607 0.41847 0.43349 0.43925 0.46103 0.49611 0.52835 1.12492 RFO step: Lambda=-1.46018472D-07. 1 2 3 0.00135585 0.00000183 0.00000000 0.00000179 0.00000006 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.79237 2.79235 2.63516 2.26497 2.92880 2.09187 2.09232 2.92886 2.09180 2.09227 2.91659 2.09075 2.09343 2.91653 2.09073 2.09345 2.71375 2.71375 2.09102 2.08702 2.09108 2.09103 2.08703 2.09111 2.64752 2.06526 2.64753 2.06527 2.69095 2.06938 2.69097 2.06939 2.70947 2.03449 2.12419 2.12450 1.98762 1.91841 1.88229 1.91924 1.90104 1.84968 1.98713 1.91854 1.88232 1.91952 1.90101 1.84980 1.95294 1.90984 1.89958 1.92288 1.91943 1.85653 1.95311 1.90980 1.89932 1.92306 1.91933 1.85656 2.12016 2.12034 2.04269 1.94297 1.93889 1.94235 1.87852 1.87865 1.87948 1.94315 1.93899 1.94220 1.87846 1.87859 1.87946 2.11749 2.10111 2.06453 2.11744 2.10111 2.06457 2.11432 2.08664 2.08219 2.11436 2.08663 2.08217 2.06003 2.11161 2.11155 3.14288 3.14179 -1.64327 2.47764 0.46869 1.50096 -0.66132 -2.67027 -1.63820 2.48260 0.47343 1.50076 -0.66163 -2.67080 -0.07255 3.06903 3.07181 -0.06979 3.11204 -1.03485 0.98721 -1.00931 1.12698 -3.13415 1.01058 -3.13632 -1.11426 3.11063 -1.03595 0.98599 -1.01070 1.12591 -3.13534 1.00947 -3.13711 -1.11517 1.05185 -3.13803 -1.04394 -1.07698 1.01632 3.11042 -3.11795 -1.02465 1.06945 1.05327 -3.13651 -1.04247 -1.07576 1.01765 3.11169 -3.11682 -1.02341 1.07063 3.13769 -0.01594 -0.00388 3.12567 3.13797 -0.01579 -0.00364 3.12579 0.00761 3.14055 -3.12219 0.01075 0.00758 3.14040 -3.12210 0.01072 -0.00368 3.13797 -3.13664 0.00500 -0.00386 3.13768 -3.13670 0.00484 -0.00002 -0.00002 0.00003 -0.00014 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00010 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00006 0.00006 -0.00009 0.00013 -0.00008 0.00001 -0.00002 -0.00008 0.00001 -0.00001 -0.00013 0.00002 0.00002 -0.00013 0.00002 0.00002 0.00001 0.00001 0.00004 0.00002 0.00004 0.00005 0.00002 0.00004 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00015 0.00007 0.00008 -0.00016 -0.00002 -0.00009 0.00008 0.00019 0.00000 -0.00018 -0.00001 -0.00008 0.00007 0.00020 0.00000 0.00012 -0.00014 0.00006 -0.00001 -0.00004 -0.00001 0.00013 -0.00014 0.00005 -0.00001 -0.00004 -0.00001 -0.00003 -0.00002 0.00005 0.00004 -0.00008 0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00008 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00007 -0.00004 -0.00003 -0.00031 -0.00006 0.00037 0.00039 0.00045 0.00023 0.00025 0.00031 0.00008 0.00012 0.00016 0.00022 0.00026 0.00031 -0.00032 -0.00037 -0.00046 -0.00052 0.00015 0.00013 0.00008 0.00008 0.00005 0.00000 0.00024 0.00021 0.00016 0.00009 0.00007 0.00002 0.00000 -0.00002 -0.00007 0.00016 0.00014 0.00009 0.00010 0.00010 0.00007 0.00020 0.00020 0.00017 0.00024 0.00024 0.00021 0.00007 0.00007 0.00004 0.00017 0.00016 0.00013 0.00020 0.00020 0.00017 -0.00005 -0.00007 0.00000 -0.00002 0.00002 -0.00002 -0.00003 -0.00008 0.00003 -0.00003 0.00005 -0.00001 0.00004 -0.00003 0.00008 0.00002 -0.00003 -0.00001 0.00003 0.00004 -0.00001 -0.00002 0.00006 0.00005 -0.00008 -0.00009 0.00015 -0.00039 0.00005 0.00000 -0.00004 0.00004 -0.00002 -0.00004 0.00009 0.00000 0.00000 0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00012 0.00000 0.00012 0.00000 0.00003 0.00001 0.00004 0.00001 0.00015 0.00019 -0.00011 -0.00008 0.00013 0.00016 -0.00001 -0.00024 0.00001 -0.00005 0.00016 0.00013 -0.00001 -0.00027 0.00005 -0.00007 -0.00018 0.00008 0.00006 0.00002 0.00010 -0.00008 -0.00020 0.00006 0.00009 0.00002 0.00010 -0.00006 -0.00009 -0.00004 0.00013 -0.00008 0.00021 0.00002 -0.00013 0.00008 -0.00011 -0.00010 0.00020 0.00003 -0.00012 0.00009 -0.00011 -0.00008 -0.00001 0.00010 -0.00011 0.00000 0.00011 0.00003 0.00000 -0.00003 0.00005 -0.00002 -0.00003 -0.00003 -0.00005 0.00008 -0.00425 -0.00055 -0.00138 -0.00128 -0.00130 -0.00096 -0.00086 -0.00088 -0.00131 -0.00118 -0.00116 -0.00173 -0.00159 -0.00157 0.00084 0.00074 0.00128 0.00117 0.00004 0.00000 -0.00001 0.00015 0.00012 0.00010 -0.00003 -0.00007 -0.00008 0.00007 0.00000 0.00001 0.00014 0.00008 0.00009 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-0.00010 0.00008 -0.00010 -0.00010 -0.00002 0.00013 -0.00013 -0.00001 0.00014 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00004 -0.00009 0.00005 -0.00456 -0.00061 -0.00101 -0.00089 -0.00085 -0.00074 -0.00062 -0.00058 -0.00123 -0.00106 -0.00099 -0.00151 -0.00133 -0.00126 0.00053 0.00037 0.00081 0.00065 0.00019 0.00013 0.00006 0.00023 0.00016 0.00010 0.00020 0.00014 0.00007 0.00016 0.00007 0.00003 0.00015 0.00006 0.00002 0.00010 0.00002 -0.00003 -0.00028 -0.00036 -0.00038 -0.00018 -0.00026 -0.00027 -0.00013 -0.00021 -0.00022 -0.00024 -0.00033 -0.00034 -0.00010 -0.00019 -0.00020 -0.00007 -0.00015 -0.00017 -0.00005 0.00006 0.00010 0.00021 0.00009 0.00015 -0.00007 0.00000 -0.00005 -0.00001 -0.00016 -0.00012 -0.00002 0.00000 -0.00008 -0.00006 -0.00004 0.00001 -0.00008 -0.00002 0.00007 0.00002 0.00005 0.00000 2.79235 2.79233 2.63522 2.26472 2.92878 2.09188 2.09226 2.92882 2.09179 2.09222 2.91655 2.09078 2.09345 2.91649 2.09076 2.09347 2.71374 2.71374 2.09106 2.08708 2.09110 2.09106 2.08709 2.09113 2.64761 2.06527 2.64763 2.06528 2.69098 2.06940 2.69101 2.06941 2.70964 2.03454 2.12415 2.12449 1.98759 1.91855 1.88219 1.91908 1.90124 1.84964 1.98711 1.91866 1.88223 1.91933 1.90126 1.84974 1.95288 1.90978 1.89970 1.92289 1.91950 1.85645 1.95304 1.90972 1.89946 1.92307 1.91939 1.85650 2.12004 2.12028 2.04287 1.94293 1.93902 1.94238 1.87841 1.87872 1.87939 1.94310 1.93911 1.94224 1.87836 1.87867 1.87937 2.11739 2.10108 2.06465 2.11732 2.10110 2.06471 2.11432 2.08664 2.08219 2.11438 2.08662 2.08216 2.06007 2.11152 2.11160 3.13832 3.14117 -1.64428 2.47675 0.46784 1.50022 -0.66194 -2.67084 -1.63943 2.48154 0.47244 1.49925 -0.66296 -2.67207 -0.07203 3.06939 3.07263 -0.06914 3.11224 -1.03472 0.98727 -1.00908 1.12714 -3.13405 1.01078 -3.13618 -1.11418 3.11079 -1.03588 0.98602 -1.01055 1.12597 -3.13532 1.00958 -3.13709 -1.11520 1.05157 -3.13840 -1.04432 -1.07716 1.01606 3.11015 -3.11808 -1.02486 1.06922 1.05302 -3.13684 -1.04281 -1.07586 1.01746 3.11149 -3.11689 -1.02356 1.07046 3.13764 -0.01588 -0.00379 3.12589 3.13805 -0.01564 -0.00371 3.12578 0.00756 3.14054 -3.12235 0.01063 0.00756 3.14040 -3.12218 0.01066 -0.00372 3.13798 -3.13672 0.00498 -0.00379 3.13770 -3.13665 0.00484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000017 0.008988 0.001356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.931787e-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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 3 4 7 15 5 16 17 6 18 19 8 20 21 9 22 23 10 11 24 25 26 27 28 29 12 30 13 31 14 32 14 33 15 1.4777 1.4776 1.3945 1.1986 1.5499 1.107 1.1072 1.5499 1.1069 1.1072 1.5434 1.1064 1.1078 1.5434 1.1064 1.1078 1.4361 1.4361 1.1065 1.1044 1.1066 1.1065 1.1044 1.1066 1.401 1.0929 1.401 1.0929 1.424 1.0951 1.424 1.0951 1.4338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 3 3 4 1 1 1 5 5 16 1 1 1 6 6 18 3 3 3 8 8 20 4 4 4 9 9 22 1 1 10 5 5 5 24 24 25 6 6 6 27 27 28 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 7 7 5 16 17 16 17 17 6 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 11 11 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 13 31 31 14 32 32 14 33 33 13 15 15 116.5678 121.7074 121.7246 113.8824 109.9169 107.8475 109.9644 108.9217 105.9791 113.8542 109.9244 107.849 109.9806 108.9199 105.9859 111.8952 109.4256 108.8378 110.173 109.9755 106.3713 111.9052 109.4234 108.8232 110.1832 109.9694 106.3732 121.476 121.4865 117.0374 111.3241 111.0904 111.2883 107.6313 107.6384 107.6865 111.3342 111.0958 111.28 107.628 107.6353 107.6852 121.3233 120.3845 118.2887 121.3206 120.3846 118.2912 121.1419 119.5555 119.3008 121.1439 119.5548 119.2994 118.0308 120.9862 120.983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 2 15 14 33 -1 180.0738 -DE/DX|=|-0.0001 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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 4 4 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 11 11 1 1 10 10 7 7 30 30 7 7 31 31 10 10 32 32 11 11 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 16 17 5 16 17 6 18 19 6 18 19 10 11 10 11 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 12 30 12 30 13 31 13 31 14 32 14 32 14 33 14 33 13 15 13 15 12 15 12 -94.1525 141.9581 26.8539 85.9986 -37.8908 -152.9951 -93.8617 142.2424 27.1254 85.9872 -37.9087 -153.0257 -4.1568 175.8422 176.002 -3.9989 178.307 -59.2926 56.5629 -57.8292 64.5712 -179.5733 57.9018 -179.6978 -63.8423 178.2259 -59.3555 56.493 -57.9086 64.51 -179.6415 57.8385 -179.7429 -63.8944 60.2667 -179.7961 -59.8131 -61.7062 58.231 178.214 -178.6455 -58.7083 61.2748 60.3477 -179.7089 -59.7293 -61.6364 58.307 178.2866 -178.5805 -58.6371 61.3425 179.7766 -0.9131 -0.2225 179.0878 179.7923 -0.9048 -0.2086 179.0943 0.4359 179.9405 -178.8884 0.6161 0.434 179.9314 -178.8831 0.6143 -0.2106 179.7922 -179.7164 0.2865 -0.221 179.7761 -179.7197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:8,9,5,6,12,13,10,11,3,4,15,14,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.2,12.3,13.3,14.1/rA:33NN1CCCCC3CCC3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s5;s6;s7;s7;s10;s11;s12s13;s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.796556 0.000000 1.484914 7.686143 0.000000 1.484950 7.686118 2.520232 0.000000 2.495931 8.148009 1.539770 3.355746 0.000000 2.495561 8.148819 3.357259 1.539777 4.548321 0.000000 1.390176 5.406380 2.514316 2.514317 3.319237 3.319962 0.000000 3.842398 9.260525 2.525628 4.670952 1.524193 5.671062 4.665562 0.000000 3.842178 9.261856 4.671747 2.525635 5.669826 1.524191 4.666341 6.761941 0.000000 2.446485 4.836110 2.904040 3.821331 3.485354 4.582043 1.424426 4.569223 6.007305 0.000000 2.446456 4.836112 3.821323 2.904017 4.580807 3.485550 1.424418 6.006175 4.569930 2.448859 0.000000 3.708578 3.510369 4.289488 4.952430 4.774699 5.619541 2.438241 5.810158 6.990049 1.385547 2.806330 0.000000 3.708558 3.510359 4.952428 4.289465 5.618350 4.775061 2.438230 6.988762 5.811097 2.806314 1.385552 2.432030 0.000000 4.214405 2.582150 5.156333 5.156319 5.714076 5.714905 2.824229 6.921146 6.922351 2.427767 2.427777 1.408555 1.408552 0.000000 5.638610 1.157946 6.546616 6.546596 7.043484 7.044310 4.248434 8.193430 8.194724 3.727437 3.727444 2.457078 2.457074 1.424205 0.000000 2.137889 7.364617 1.114669 3.392584 2.191926 3.969435 2.685973 2.763092 5.401926 2.587460 4.072245 3.899152 5.002707 4.948353 6.264715 0.000000 2.127141 8.635633 1.112795 2.590313 2.191271 3.081680 3.367129 2.777544 4.249277 3.914614 4.534934 5.288864 5.760239 6.089256 7.490701 1.777695 0.000000 2.138095 7.364172 3.391932 1.114646 3.966600 2.191921 2.685575 5.399684 2.763435 4.071631 2.587312 5.002110 3.898921 4.947903 6.264266 4.245391 3.638853 0.000000 2.127365 8.635363 2.589642 1.112780 3.079502 2.191201 3.366907 4.247764 2.777132 4.534540 3.914545 5.759867 5.288744 6.088995 7.490434 3.638592 2.404840 1.777695 0.000000 2.733437 7.378646 2.182631 3.794396 1.109172 5.091865 3.092133 2.172537 6.269924 2.980274 4.302658 4.104628 5.138352 5.070991 6.317569 2.560983 3.108455 4.177368 3.729956 0.000000 2.741671 8.654486 2.183580 3.124835 1.107492 4.454411 3.712289 2.171161 5.332957 4.187422 4.761465 5.444826 5.893845 6.198081 7.542544 3.109758 2.551291 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 1.15910 0.83115 0.80720 0.73608 0.94266 0.98842 1.15776 0.02517 0.14485 0.35975 1.16032 0.82972 0.94191 0.73787 1.08966 0.81811 0.84572 0.15763 0.21173 0.22668 1.17435 0.81421 0.73339 0.65423 0.89544 0.83168 0.89788 0.18357 0.08171 0.13926 1.17435 0.81421 0.73339 0.65425 0.89858 0.82870 0.89775 0.18652 0.07855 0.13929 1.17428 0.81427 0.72671 0.59587 0.91380 0.86866 0.88180 0.17743 0.07009 0.13139 1.17428 0.81427 0.72671 0.59586 0.91474 0.86765 0.88183 0.17992 0.06760 0.13148 1.17440 0.81410 0.77053 0.28955 0.84159 0.92888 0.80637 -0.08908 -0.13607 0.13512 1.17421 0.81437 0.72513 0.67543 0.90955 0.89519 0.91918 0.19406 0.16797 0.21456 1.17421 0.81437 0.72513 0.67541 0.91031 0.89449 0.91913 0.19552 0.16666 0.21447 1.17427 0.81408 0.74639 0.51246 0.92813 0.90229 0.82724 0.05033 0.15048 0.25257 1.17427 0.81408 0.74639 0.51250 0.92735 0.90306 0.82726 0.04818 0.15259 0.25258 1.17438 0.81395 0.75283 0.57043 0.93517 0.90831 0.77538 0.11949 0.14520 0.21746 1.17438 0.81395 0.75283 0.57043 0.93586 0.90762 0.77538 0.12198 0.14269 0.21747 1.17420 0.81411 0.74911 0.36975 0.86923 0.92362 0.87531 -0.07973 -0.24215 0.14252 1.17454 0.81357 0.78407 0.29988 0.97099 0.79798 0.80124 0.16197 0.26286 0.21878 0.51256 0.27361 0.51312 0.26848 0.51256 0.27357 0.51312 0.26848 0.51256 0.25550 0.51358 0.27933 0.51257 0.25551 0.51357 0.27931 0.51412 0.27134 0.51317 0.25785 0.51441 0.27269 0.51412 0.27134 0.51318 0.25784 0.51441 0.27269 0.52002 0.24455 0.52002 0.24451 0.51609 0.23222 0.51609 0.23222 8.5104 -0.0807 0.0023 8.5107 -121.1620 -82.4947 -92.1953 0.3985 -0.0186 -3.5919 -22.5446 16.1226 6.4220 0.3985 -0.0186 -3.5919 210.1914 -0.1292 -0.4765 -16.7957 -2.6535 -0.0819 -11.6370 -0.1228 -0.2855 6.1118 -5537.1049 -1822.4587 -241.4316 26.1118 -0.2031 10.5704 7.0709 -0.2870 13.2494 -970.7065 -731.5165 -336.3468 -4.5339 0.0329 3.8761 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 0 184.15249999999997 AuxInfo=1/0/N:8,9,5,6,12,13,10,11,3,4,15,14,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.2,12.3,13.3,14.1/rA:33NN1CCCCC3CCC3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s5;s6;s7;s7;s10;s11;s12s13;s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.910849 0.000000 1.477659 7.789250 0.000000 1.477649 7.790251 2.513972 0.000000 2.537700 8.265807 1.549857 3.417181 0.000000 2.537308 8.266346 3.413995 1.549884 4.644960 0.000000 1.394468 5.516381 2.508782 2.508983 3.351949 3.351622 0.000000 3.893945 9.422419 2.562841 4.724016 1.543394 5.757895 4.725202 0.000000 3.893749 9.424973 4.721280 2.562985 5.759443 1.543359 4.725615 6.827862 0.000000 2.469412 4.920885 2.922486 3.832086 3.488374 4.654318 1.436052 4.625775 6.096917 0.000000 2.469539 4.921645 3.831961 2.922979 4.655752 3.489766 1.436053 6.097436 4.628116 2.449362 0.000000 3.749662 3.579519 4.322904 4.981512 4.798078 5.697585 2.473242 5.885490 7.095757 1.401008 2.818385 0.000000 3.749731 3.580532 4.981218 4.323452 5.698731 4.799105 2.473217 7.095724 5.887904 2.818331 1.401015 2.441595 0.000000 4.278485 2.632365 5.209000 5.209461 5.787285 5.787125 2.884017 7.034449 7.035702 2.460497 2.460538 1.423988 1.423999 0.000000 5.712277 1.198573 6.609470 6.609961 7.123856 7.123644 4.317809 8.317191 8.318571 3.772206 3.772212 2.487120 2.487091 1.433792 0.000000 2.126805 7.489306 1.106970 3.365245 2.190663 3.996363 2.690311 2.795264 5.427024 2.647479 4.074494 3.968872 5.032676 5.018898 6.348601 0.000000 2.100535 8.741176 1.107207 2.551864 2.177357 3.126498 3.353824 2.779613 4.273456 3.942833 4.529751 5.331467 5.778524 6.142008 7.554974 1.768078 0.000000 2.126861 7.491366 3.366531 1.106930 4.002274 2.190865 2.690818 5.432643 2.796320 4.075578 2.647560 5.033982 3.969460 5.020019 6.349834 4.217559 3.578226 0.000000 2.100527 8.742149 2.553055 1.107182 3.130955 2.177340 3.354033 4.278384 2.779265 4.530119 3.943038 5.779029 5.331845 6.142522 7.555566 3.578592 2.311167 1.768105 0.000000 2.793746 7.500355 2.183279 3.881479 1.106379 5.201847 3.144858 2.187208 6.386502 2.963707 4.410773 4.113311 5.246445 5.151848 6.404023 2.551374 3.091179 4.256612 3.813307 0.000000 2.764543 8.749141 2.176698 3.189652 1.107794 4.548834 3.722131 2.185737 5.422167 4.160047 4.826942 5.438960 5.959983 6.248250 7.599588 3.096291 2.522992 3.616401 2.650446 1.772626 0.000000 2.793688 7.500946 3.878335 2.183264 5.201581 1.106365 3.144704 6.384236 2.187297 4.409364 2.965536 5.245231 4.114571 5.151667 6.403707 4.250306 3.809310 2.551167 3.091130 5.586525 5.239807 0.000000 2.763289 8.747649 3.184119 2.176539 4.545419 1.107804 3.720572 5.416764 2.185635 4.823572 4.160622 5.956827 5.438913 6.246469 7.597664 3.607705 2.644093 3.096296 2.523119 5.236508 4.604752 1.772645 0.000000 4.222663 9.195265 2.833616 5.266532 2.201934 6.168347 4.858467 1.106521 7.378748 4.484126 6.287068 5.652489 7.162402 6.919765 8.132935 2.613071 3.148833 6.031824 4.994798 2.557849 3.113552 6.665014 5.726734 0.000000 4.723484 9.913528 3.526693 5.497537 2.197384 6.657063 5.472641 1.104405 7.644629 5.301729 6.798694 6.468248 7.736693 7.621413 8.846798 3.813306 3.794652 6.075122 4.974335 2.531156 2.531842 7.307867 6.400586 1.784487 0.000000 4.202655 10.245233 2.829493 4.774753 2.201507 5.624643 5.252428 1.106553 6.555257 5.355981 6.586396 6.685494 7.702643 7.775216 9.109596 3.153346 2.591261 5.593034 4.167226 3.113755 2.552301 6.375256 5.152470 1.786301 1.785140 0.000000 4.223654 9.199854 5.265973 2.834590 6.173150 2.202033 4.860269 7.382310 1.106526 6.288499 4.487358 7.164453 5.656065 6.922701 8.136067 6.028495 4.991725 2.615167 3.149326 6.670818 5.735556 2.557667 3.113562 7.986317 8.119489 7.216398 0.000000 4.723162 9.916559 5.493370 3.526848 6.656786 2.197426 5.473093 7.641896 1.104411 6.797690 5.304931 7.736395 6.471567 7.622940 8.848498 6.067441 4.967876 3.814578 3.794082 7.308524 6.404477 2.531836 2.531357 8.112712 8.517193 7.302973 1.784458 0.000000 4.201625 10.246939 4.771769 2.828886 5.625713 2.201381 5.252014 6.555480 1.106566 6.585196 5.357226 7.701995 6.686924 7.775688 9.110256 5.587720 4.162118 3.153593 2.590073 6.376889 5.156935 3.113762 2.552502 7.213466 7.306027 6.152755 1.786280 1.785142 0.000000 2.728157 5.716529 2.582950 4.200325 2.946464 5.071909 2.200976 3.817254 6.543599 1.092886 3.451760 2.146738 3.910788 3.436266 4.632598 2.078311 3.625461 4.628593 4.690396 2.413667 3.828568 4.997780 5.043715 3.518926 4.489940 4.613122 6.864614 7.253865 6.895654 0.000000 2.728366 5.717701 4.200369 2.583508 5.074104 2.949621 2.200983 6.545083 3.821176 3.451767 1.092893 3.910849 2.146778 3.436323 4.632610 4.627429 4.690050 2.077222 3.625456 4.999903 5.048186 2.417821 3.831348 6.863886 7.256291 6.897757 3.523023 4.495409 4.615556 4.376861 0.000000 4.629243 3.560611 4.951317 5.950935 5.273217 6.680426 3.460245 6.157155 8.116260 2.162299 3.913449 1.095069 3.435813 2.180185 2.711972 4.438319 5.980710 6.061206 6.678494 4.494046 6.023429 6.251067 6.843264 5.767946 6.662289 7.033144 8.229918 8.744234 8.688810 2.459144 5.005898 0.000000 4.629367 3.562392 5.950707 4.951960 6.682091 5.275015 3.460231 8.116763 6.160566 3.913404 2.162305 3.435808 1.095076 2.180185 2.711899 6.059728 6.677954 4.438679 5.981092 6.252843 6.847244 4.496183 6.024429 8.228143 8.745382 8.689931 5.772209 6.667162 7.035482 5.005845 2.459190 4.343732 0.000000 0.7612768 0.3186742 0.2324344 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= 179 179 179 180 180 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7275 LenP2D= 23935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.07D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -614.521910594808 -614.600150887122 -0.078240292314 -614.747064952349 -0.146914065228 -614.141781595368 0.605283356981 -614.737871706316 -0.596090110948 -614.816344562347 -0.078472856030 -614.816632882981 -0.000288320635 -614.816718032779 -0.000085149797 -614.816739718038 -0.000021685259 -614.816777660101 -0.000037942063 -614.816777800380 -0.000000140279 -614.816777760838 0.000000039542 -614.816777909163 -0.000000148326 -614.816777918926 -0.000000009763 -614.816777919384 -0.000000000458 -614.816777919423 -0.000000000039 -614.816777919417 0.000000000006 -614.816777919 17 6.120009201328e+02 -3.287710589649e+03 1.130385948840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.34823450e+00 -3.17564263e-02 8.90615780e-04 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010489527 -0.000060306 0.000115987 -0.089334265 0.000863268 0.000004429 -0.006633436 -0.005320147 0.000442610 -0.006525530 0.005411672 -0.000536929 -0.002418440 0.000533028 0.002289401 -0.002399721 -0.000512158 -0.002294545 0.013299910 -0.000138633 -0.000034418 0.002893755 0.006773762 0.003218372 0.002743456 -0.006825213 -0.003233383 0.005265637 0.001850263 -0.000831046 0.005215788 -0.001964388 0.000840884 -0.004887397 0.007653844 -0.003658300 -0.005027111 -0.007548970 0.003671741 -0.010423843 0.000106902 -0.000005435 0.079246861 -0.000766900 -0.000006103 0.003507665 -0.002277376 0.003724642 -0.003013413 0.000232875 0.002754741 0.003538429 0.002225596 -0.003725563 -0.003022697 -0.000163368 -0.002765760 0.000250184 -0.001144225 -0.002268829 0.000830323 -0.001761132 -0.001188245 0.000285715 0.001161553 0.002264697 0.000860524 0.001743795 0.001203074 -0.003529387 0.002309048 -0.005055772 0.001137649 0.003749216 0.003453470 0.005722752 -0.002738339 -0.002459694 -0.003567786 -0.002248204 0.005062382 0.001069808 -0.003779572 -0.003445748 0.005778869 0.002640595 0.002462070 0.000506771 0.003272229 -0.000438539 0.000443065 -0.003300823 0.000437602 -0.001136872 0.001485030 -0.000509998 -0.001166790 -0.001462922 0.000512205 0.089334265 0.012550154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -614.823916867789 -614.823946814396 -0.000029946607 -614.823945691145 0.000001123251 -614.823947024158 -0.000001333013 -614.823947068376 -0.000000044218 -614.823947075733 -0.000000007357 -614.823947076318 -0.000000000585 -614.823947076367 -0.000000000049 -614.823947076381 -0.000000000014 -614.823947076 9 6.114870067061e+02 -3.269599717410e+03 1.121609036119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.034508 -13.995738 -9.962347 -9.945497 -9.945480 -9.931504 -9.930883 -9.919813 -9.919793 -9.910871 -9.910850 -9.909080 -9.909069 -9.898840 -9.898832 -0.882217 -0.818432 -0.781687 -0.731328 -0.720369 -0.688417 -0.687663 -0.643263 -0.622537 -0.565994 -0.562897 -0.549523 -0.531550 -0.502711 -0.476750 -0.456712 -0.430083 -0.420842 -0.403880 -0.403661 -0.397823 -0.384089 -0.381193 -0.361660 -0.357495 -0.355428 -0.345466 -0.337146 -0.335044 -0.324820 -0.316057 -0.310534 -0.305467 -0.303166 -0.298479 -0.284214 -0.276519 -0.250773 -0.236674 -0.176215 -0.056022 -0.045927 0.001734 0.042487 0.057690 0.066430 0.071042 0.088447 0.088968 0.090503 0.106515 0.107179 0.115466 0.118699 0.122515 0.128453 0.143262 0.152990 0.154382 0.159399 0.161822 0.162451 0.165827 0.171387 0.184155 0.186797 0.192888 0.197893 0.202573 0.215193 0.218140 0.229457 0.244809 0.250747 0.251065 0.265194 0.266719 0.273670 0.276762 0.279199 0.289078 0.295699 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2.234205 2.683799 2.066697 1.717548 2.198231 2.407569 2.229005 2.810159 3.073445 2.753473 3.810933 2.710646 2.965245 3.004916 3.021130 3.103004 2.999996 3.009309 2.691542 3.031838 3.061400 2.565163 2.656424 2.676245 2.718917 3.077902 2.741989 2.625957 2.801679 2.598772 2.645318 2.521355 2.668050 2.677017 2.648212 2.757422 3.030727 3.660220 2.775109 2.980293 2.886229 4.107676 57.412775 57.411047 57.413651 57.417141 57.406915 57.394673 57.400426 57.397585 57.376646 57.377639 57.393555 57.400367 57.381081 80.059982 80.069802 6.114870067061D+02 PT1207.300S 2018-04-13T05:17:59.000+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 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.152137 -0.019350 -0.405722 -0.405583 -0.354299 -0.354359 0.464608 -0.689650 -0.689696 -0.358234 -0.358244 -0.412589 -0.412585 0.404032 -0.285886 0.213829 0.218406 0.213864 0.218402 0.231936 0.207088 0.231922 0.207128 0.214537 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 H 1S|2S|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 1.15910 0.83115 0.80804 0.72900 0.94275 0.98335 1.16539 0.02208 0.13600 0.36241 1.16042 0.82967 0.94933 0.76252 1.06018 0.80826 0.84122 0.16618 0.22539 0.24234 1.17433 0.81422 0.73354 0.64912 0.89727 0.83463 0.89958 0.18034 0.07936 0.14920 1.17433 0.81422 0.73355 0.64911 0.90053 0.83126 0.89966 0.18361 0.07667 0.14904 1.17430 0.81427 0.72624 0.60460 0.91020 0.86344 0.88127 0.17546 0.07037 0.13498 1.17430 0.81427 0.72624 0.60454 0.91131 0.86246 0.88115 0.17777 0.06808 0.13478 1.17442 0.81411 0.76918 0.31028 0.83904 0.92989 0.79605 -0.08518 -0.14198 0.15666 1.17425 0.81439 0.72400 0.68548 0.90067 0.88989 0.91348 0.18979 0.17121 0.21282 1.17425 0.81439 0.72400 0.68551 0.90149 0.88896 0.91359 0.19121 0.16958 0.21306 1.17430 0.81410 0.74616 0.52504 0.91975 0.90178 0.81889 0.04302 0.14134 0.26269 1.17430 0.81411 0.74615 0.52505 0.91888 0.90260 0.81892 0.04089 0.14355 0.26274 1.17441 0.81397 0.75302 0.58010 0.92613 0.91097 0.76401 0.11420 0.13928 0.22383 1.17441 0.81397 0.75302 0.58007 0.92694 0.91019 0.76397 0.11666 0.13670 0.22379 1.17424 0.81414 0.74839 0.38719 0.86218 0.91971 0.86577 -0.08966 -0.24842 0.16946 1.17460 0.81365 0.78660 0.33242 0.95666 0.78319 0.78760 0.14314 0.27066 0.22383 0.51505 0.26550 0.51558 0.26627 0.51507 0.26544 0.51558 0.26622 0.51395 0.25713 0.51323 0.28210 0.51394 0.25708 0.51325 0.28218 0.51017 0.27843 0.51006 0.26282 0.51036 0.28061 0.51016 0.27838 0.51006 0.26283 0.51036 0.28066 0.51764 0.24849 0.51763 0.24858 0.51451 0.23702 0.51451 0.23705 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.139278 -0.045505 -0.411582 -0.411981 -0.355140 -0.354903 0.437514 -0.675975 -0.676032 -0.347064 -0.347188 -0.399928 -0.399714 0.397014 -0.272346 0.219453 0.218155 0.219486 0.218202 0.228921 0.204664 0.228981 0.204571 0.211401 0.227116 0.209028 0.211453 0.227112 0.208985 0.233875 0.233790 0.248477 0.248440 0.00000 3.40764752e+00 -3.43367962e-02 1.83044730e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.6614 -0.0873 0.0047 8.6618 -122.2534 -81.9552 -93.1668 0.4228 -0.0430 -3.2434 -23.1283 17.1699 5.9584 0.4228 -0.0430 -3.2434 225.7746 -0.1968 -0.5600 -14.6775 -2.8637 0.0820 -9.3168 -0.1699 -0.2739 5.7853 -5742.2658 -1861.6350 -228.2137 27.8588 -1.5015 11.0146 6.6017 -0.6357 9.8043 -996.1084 -756.5684 -345.9143 -2.9475 -0.0814 3.9880 0 -614.8239471 7.935E-9 3.192E-5 -17.1953066,12.7654098,4.4298968,0.3143785,-0.0319535,-2.4113811 C01 [X(C13H18N2)] 3.4076475 -0.0343368 0.0018304 @ 0.000074317 -0.000000309 0.000010312 0.000138123 -0.000045927 0.000008263 0.000000323 0.000006452 0.000009694 0.000004458 -0.000008915 -0.000020321 0.000013868 0.000005013 -0.000008245 0.000007231 -0.000003752 0.000010203 -0.000063185 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-0.000001693 184.15249999999997 AuxInfo=1/0/N:8,9,5,6,12,13,10,11,3,4,15,14,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.2,12.3,13.3,14.1/rA:33NN1CCCCC3CCC3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s5;s6;s7;s7;s10;s11;s12s13;s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000289710 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:8,9,5,6,12,13,10,11,3,4,15,14,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.2,12.3,13.3,14.1/rA:33NN1CCCCC3CCC3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s5;s6;s7;s7;s10;s11;s12s13;s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7501.inp" -scrdir="/scratch/" chk=000289710-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 000289710 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000191 0.000034 0.027645 0.009864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.342230e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 921.6797071413 186 432 186 55 55 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 33 33 33 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 0 184.15249999999997 AuxInfo=1/0/N:8,9,5,6,12,13,10,11,3,4,15,14,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.2,12.3,13.3,14.1/rA:33NN1CCCCC3CCC3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s5;s6;s7;s7;s10;s11;s12s13;s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.910850 0.000000 1.477659 7.789250 0.000000 1.477648 7.790251 2.513972 0.000000 2.537700 8.265807 1.549858 3.417182 0.000000 2.537308 8.266346 3.413995 1.549884 4.644960 0.000000 1.394468 5.516382 2.508781 2.508983 3.351948 3.351622 0.000000 3.893945 9.422420 2.562842 4.724016 1.543394 5.757895 4.725202 0.000000 3.893748 9.424972 4.721279 2.562985 5.759443 1.543359 4.725614 6.827861 0.000000 2.469413 4.920884 2.922487 3.832086 3.488374 4.654318 1.436053 4.625776 6.096916 0.000000 2.469539 4.921646 3.831961 2.922978 4.655752 3.489766 1.436053 6.097436 4.628115 2.449362 0.000000 3.749662 3.579519 4.322904 4.981512 4.798077 5.697585 2.473243 5.885489 7.095756 1.401007 2.818385 0.000000 3.749732 3.580532 4.981219 4.323452 5.698732 4.799105 2.473218 7.095724 5.887904 2.818332 1.401016 2.441596 0.000000 4.278485 2.632365 5.209000 5.209461 5.787284 5.787125 2.884017 7.034449 7.035702 2.460496 2.460539 1.423988 1.423999 0.000000 5.712277 1.198574 6.609469 6.609961 7.123855 7.123643 4.317809 8.317191 8.318570 3.772205 3.772213 2.487120 2.487091 1.433792 0.000000 2.126806 7.489306 1.106970 3.365245 2.190663 3.996363 2.690311 2.795264 5.427024 2.647479 4.074494 3.968872 5.032677 5.018898 6.348601 0.000000 2.100535 8.741176 1.107207 2.551864 2.177357 3.126498 3.353824 2.779613 4.273455 3.942834 4.529750 5.331467 5.778525 6.142008 7.554974 1.768079 0.000000 2.126860 7.491366 3.366530 1.106930 4.002274 2.190865 2.690817 5.432642 2.796320 4.075578 2.647559 5.033982 3.969460 5.020018 6.349833 4.217559 3.578225 0.000000 2.100527 8.742149 2.553054 1.107182 3.130955 2.177340 3.354032 4.278384 2.779265 4.530119 3.943037 5.779029 5.331846 6.142521 7.555565 3.578592 2.311167 1.768105 0.000000 2.793746 7.500354 2.183279 3.881478 1.106379 5.201847 3.144858 2.187208 6.386501 2.963707 4.410773 4.113311 5.246445 5.151847 6.404022 2.551375 3.091179 4.256611 3.813307 0.000000 2.764542 8.749141 2.176698 3.189652 1.107794 4.548833 3.722131 2.185737 5.422166 4.160047 4.826941 5.438959 5.959984 6.248249 7.599587 3.096291 2.522992 3.616401 2.650445 1.772626 0.000000 2.793688 7.500946 3.878335 2.183264 5.201581 1.106365 3.144704 6.384237 2.187296 4.409364 2.965536 5.245231 4.114571 5.151667 6.403707 4.250307 3.809311 2.551168 3.091131 5.586525 5.239807 0.000000 2.763289 8.747649 3.184119 2.176539 4.545420 1.107804 3.720571 5.416764 2.185635 4.823572 4.160622 5.956827 5.438913 6.246468 7.597664 3.607705 2.644093 3.096297 2.523120 5.236508 4.604752 1.772645 0.000000 4.222663 9.195265 2.833616 5.266531 2.201934 6.168347 4.858467 1.106522 7.378747 4.484127 6.287068 5.652489 7.162402 6.919765 8.132934 2.613070 3.148833 6.031824 4.994798 2.557850 3.113553 6.665014 5.726734 0.000000 4.723484 9.913527 3.526694 5.497537 2.197383 6.657063 5.472641 1.104405 7.644628 5.301729 6.798693 6.468247 7.736693 7.621412 8.846798 3.813306 3.794652 6.075121 4.974335 2.531156 2.531842 7.307868 6.400586 1.784487 0.000000 4.202654 10.245232 2.829492 4.774752 2.201506 5.624642 5.252427 1.106553 6.555256 5.355981 6.586396 6.685493 7.702644 7.775215 9.109595 3.153346 2.591260 5.593033 4.167225 3.113756 2.552301 6.375256 5.152469 1.786301 1.785140 0.000000 4.223654 9.199855 5.265974 2.834590 6.173151 2.202034 4.860269 7.382310 1.106526 6.288499 4.487358 7.164454 5.656065 6.922701 8.136067 6.028496 4.991725 2.615168 3.149326 6.670819 5.735556 2.557668 3.113563 7.986317 8.119489 7.216398 0.000000 4.723162 9.916560 5.493370 3.526848 6.656786 2.197426 5.473093 7.641896 1.104412 6.797690 5.304931 7.736395 6.471567 7.622940 8.848498 6.067441 4.967876 3.814578 3.794083 7.308525 6.404477 2.531836 2.531358 8.112712 8.517194 7.302973 1.784458 0.000000 4.201625 10.246939 4.771769 2.828886 5.625714 2.201381 5.252014 6.555480 1.106566 6.585196 5.357226 7.701995 6.686925 7.775688 9.110256 5.587721 4.162118 3.153594 2.590073 6.376889 5.156935 3.113762 2.552502 7.213466 7.306027 6.152755 1.786280 1.785142 0.000000 2.728158 5.716529 2.582951 4.200325 2.946464 5.071909 2.200976 3.817254 6.543598 1.092887 3.451761 2.146737 3.910789 3.436265 4.632598 2.078311 3.625461 4.628593 4.690396 2.413667 3.828568 4.997781 5.043714 3.518925 4.489940 4.613121 6.864615 7.253866 6.895654 0.000000 2.728365 5.717702 4.200369 2.583507 5.074104 2.949620 2.200983 6.545083 3.821175 3.451768 1.092893 3.910849 2.146779 3.436324 4.632610 4.627429 4.690050 2.077221 3.625456 4.999903 5.048186 2.417821 3.831348 6.863886 7.256291 6.897756 3.523022 4.495408 4.615556 4.376862 0.000000 4.629244 3.560612 4.951317 5.950935 5.273217 6.680425 3.460246 6.157155 8.116259 2.162299 3.913450 1.095069 3.435813 2.180185 2.711972 4.438319 5.980710 6.061206 6.678493 4.494046 6.023428 6.251067 6.843264 5.767946 6.662288 7.033144 8.229918 8.744234 8.688810 2.459144 5.005899 0.000000 4.629367 3.562392 5.950707 4.951960 6.682091 5.275015 3.460232 8.116763 6.160566 3.913403 2.162305 3.435809 1.095076 2.180185 2.711898 6.059728 6.677954 4.438679 5.981092 6.252842 6.847244 4.496183 6.024429 8.228143 8.745382 8.689931 5.772210 6.667162 7.035483 5.005845 2.459191 4.343732 0.000000 C13H18N2 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 0 184.15249999999997 AuxInfo=1/0/N:8,9,5,6,12,13,10,11,3,4,15,14,7,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.2,12.3,13.3,14.1/rA:33NN1CCCCC3CCC3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s5;s6;s7;s7;s10;s11;s12s13;s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7612768 0.3186742 0.2324344 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= 8001 NPrTT= 40272 LenC2= 7275 LenP2D= 23935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.07D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -614.545223791610 -614.611359976722 -0.066136185111 -614.730554233682 -0.119194256961 -614.159618657967 0.570935575715 -614.758695962362 -0.599077304395 -614.821573197326 -0.062877234963 -614.823483098720 -0.001909901395 -614.823911110318 -0.000428011597 -614.823949067333 -0.000037957016 -614.823951950637 -0.000002883304 -614.823952330445 -0.000000379808 -614.823952547765 -0.000000217320 -614.823952485214 0.000000062550 -614.823952558625 -0.000000073411 -614.823952563665 -0.000000005040 -614.823952563895 -0.000000000230 -614.823952563975 -0.000000000079 -614.823952563982 -0.000000000008 -614.823952564 18 6.114869745738e+02 -3.269599643235e+03 1.121609008956e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511313. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.21D-15 1.00D-09 XBig12= 6.90D+02 2.24D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 3.14D+02 4.78D+00. 99 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 1.58D+00 1.81D-01. 99 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 6.80D-04 3.81D-03. 53 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 1.23D-07 5.34D-05. 6 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 9.96D-12 3.07D-07. 1 vectors produced by pass 6 Test12= 7.21D-15 1.00D-09 XBig12= 2.21D-15 6.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 456 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.669 -0.001 149.012 0.059 -10.484 93.420 498.878 -0.024 246.664 0.231 -32.477 154.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1861.600S 2018-04-13T05:26:00.000+02:00 -14.03451 -13.99574 -9.96235 -9.94550 -9.94548 -9.93150 -9.93088 -9.91981 -9.91979 -9.91087 -9.91085 -9.90908 -9.90907 -9.89884 -9.89883 -0.88222 -0.81843 -0.78169 -0.73133 -0.72037 -0.68842 -0.68766 -0.64326 -0.62254 -0.56599 -0.56290 -0.54952 -0.53155 -0.50271 -0.47675 -0.45671 -0.43008 -0.42084 -0.40388 -0.40366 -0.39782 -0.38409 -0.38119 -0.36166 -0.35749 -0.35543 -0.34547 -0.33715 -0.33504 -0.32482 -0.31606 -0.31053 -0.30547 -0.30317 -0.29848 -0.28421 -0.27652 -0.25077 -0.23667 -0.17621 -0.05602 -0.04593 0.00173 0.04249 0.05769 0.06643 0.07104 0.08845 0.08897 0.09050 0.10651 0.10718 0.11547 0.11870 0.12251 0.12845 0.14326 0.15299 0.15438 0.15940 0.16182 0.16245 0.16583 0.17139 0.18415 0.18680 0.19289 0.19790 0.20257 0.21519 0.21814 0.22946 0.24481 0.25075 0.25107 0.26520 0.26672 0.27367 0.27676 0.27920 0.28908 0.29570 0.30735 0.31689 0.31829 0.32934 0.34282 0.34285 0.34771 0.35171 0.37200 0.37757 0.38302 0.38503 0.38740 0.40035 0.40768 0.41911 0.42188 0.43722 0.43731 0.44842 0.45532 0.45974 0.47372 0.47582 0.50394 0.52061 0.52429 0.54445 0.58351 0.60662 0.61913 0.62442 0.63217 0.64795 0.68120 0.71304 0.72862 0.76247 0.77765 0.84042 0.85751 0.86271 0.86850 0.90792 0.92528 0.94072 0.95394 0.96470 0.99918 1.00360 1.01332 1.01568 1.03557 1.04192 1.04612 1.06370 1.07573 1.09063 1.09105 1.11064 1.11175 1.12131 1.15928 1.16626 1.17075 1.18221 1.29201 1.29673 1.32238 1.36854 1.38975 1.47428 1.49848 1.55848 22.27984 22.49000 22.50288 22.53702 22.56450 22.58116 22.59816 22.60190 22.64331 22.65361 22.67116 22.73327 22.77703 31.50247 31.55388 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.139309 -0.045506 -0.411547 -0.411902 -0.355146 -0.354936 0.437518 -0.675993 -0.676035 -0.347068 -0.347182 -0.399922 -0.399724 0.397016 -0.272345 0.219438 0.218145 0.219466 0.218186 0.228920 0.204663 0.228983 0.204576 0.211407 0.227119 0.209035 0.211456 0.227114 0.208987 0.233878 0.233791 0.248476 0.248441 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 N N C C C C C C C C C C C C C -0.139309 -0.045506 0.026036 0.025749 0.078437 0.078622 0.437518 -0.028432 -0.028479 -0.113190 -0.113391 -0.151445 -0.151283 0.397016 -0.272345 0.00000 3.40782214e+00 -7.75393922e-04 6.91105020e-04 2.55668632e+02 -6.88958814e-04 1.49011969e+02 5.89676092e-02 -1.04840566e+01 9.34201308e+01 -7.5456 -0.0009 -0.0007 -0.0004 3.1335 4.9534 41.2942 41.8043 59.1663 1 2 3 4 5 6 7 8 9 10 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