Gaussian 09 GINC-KIMIK2022 CBGUSER 000272557 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:20,15,17,19,18,16,9,11,13,8,14,7,4,6,5,12,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s5;s4;s1s6;s6;s2s8s10;s7;s13;s9;s7;s11s15;s14;s16s18;s14;s3;s8;s9;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22180.inp" -scrdir="/scratch/" chk=000272557.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 000272557 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 10 12 5 7 21 5 6 9 8 10 11 13 16 12 22 15 23 12 17 24 14 25 18 20 17 26 19 27 28 19 29 30 31 32 33 1.2034 1.2054 1.3976 1.4361 1.0211 1.4963 1.4114 1.4003 1.3605 1.4979 1.3973 1.4015 1.4088 1.456 1.0911 1.4009 1.0901 1.5569 1.3998 1.0944 1.4039 1.09 1.4039 1.4926 1.3957 1.0908 1.3954 1.0861 1.0902 1.3971 1.0875 1.0908 1.0978 1.1012 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 5 5 6 3 3 4 4 4 10 3 3 13 5 5 12 4 4 15 1 1 6 6 6 17 2 2 8 7 7 14 13 13 18 9 9 17 7 7 19 11 11 15 14 14 19 16 16 18 14 14 14 31 31 32 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 7 21 21 6 9 9 4 8 8 10 11 11 13 16 16 12 22 22 15 23 23 6 12 12 17 24 24 8 10 10 14 25 25 18 20 20 17 26 26 19 27 27 15 28 28 19 29 29 18 30 30 31 32 33 32 33 33 125.7652 118.0029 115.8124 118.3696 122.6645 118.9498 115.886 123.8294 120.2842 120.1195 120.5327 119.3467 121.3685 117.6269 120.9128 122.6584 122.7369 114.6045 120.3131 120.9113 118.7671 123.339 122.8762 113.7721 120.0002 119.3932 120.6066 126.1772 120.7031 113.113 119.487 120.6399 119.8706 119.8286 119.404 120.7672 120.4229 119.5676 120.0095 118.8355 121.0755 120.0829 119.7448 119.9432 120.3115 120.0541 120.1004 119.8454 120.875 119.4553 119.669 113.0188 111.2247 111.4023 106.9463 107.06 106.8536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 7 7 21 21 5 5 21 21 6 6 9 9 5 5 9 9 5 5 6 6 3 3 4 4 4 4 11 11 4 4 10 10 3 3 16 16 3 3 13 13 5 5 22 22 4 4 23 23 1 1 6 6 6 6 24 24 7 7 25 25 13 13 20 20 13 13 13 18 18 18 9 9 26 26 7 7 27 27 14 14 29 29 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 20 20 17 17 17 17 19 19 19 19 19 19 19 19 4 8 4 8 13 16 13 16 3 8 3 8 10 11 10 11 15 23 15 23 12 22 12 22 1 12 1 12 17 24 17 24 14 25 14 25 19 27 19 27 2 10 2 10 17 26 17 26 2 8 2 8 15 28 15 28 18 20 18 20 19 29 19 29 31 32 33 31 32 33 11 28 11 28 18 30 18 30 16 30 16 30 -169.97 10.2685 17.802 -161.9595 40.7936 -142.6589 -146.8281 29.7193 -163.0775 16.6931 18.4003 -161.8291 -1.277 179.1042 177.3013 -2.3176 -179.9356 1.1359 1.5504 -177.3781 178.1391 -1.695 -1.6124 178.5535 152.863 -25.8694 -27.5136 153.754 1.5297 -178.5084 -178.0921 1.8698 177.46 -1.9604 1.0255 -178.3948 -177.2007 3.7007 -0.6367 -179.7353 154.9442 -25.9944 -25.2093 153.8521 -0.0027 -179.9091 178.9486 -0.9578 38.9556 -140.1633 -142.3053 38.5758 0.047 179.7769 -179.9143 -0.1845 -0.7287 179.4702 178.6962 -1.1049 0.0585 -179.9919 179.8568 -0.1935 179.9961 -59.6897 59.4066 0.197 120.5111 -120.3925 -0.8112 179.4599 179.0948 -0.6341 -0.048 -179.7518 179.0598 -0.644 0.334 -179.9628 -179.6157 0.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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= 10731 NPrTT= 55737 LenC2= 9388 LenP2D= 30637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.45D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00338 0.01009 0.01352 0.01455 0.01503 0.01565 0.01717 0.01751 0.01831 0.01942 0.02000 0.02028 0.02042 0.02059 0.02070 0.02084 0.02088 0.02100 0.02102 0.02114 0.02116 0.02126 0.02139 0.02216 0.02854 0.03363 0.04362 0.07193 0.07265 0.15549 0.15900 0.15917 0.15953 0.15996 0.15999 0.15999 0.16000 0.16004 0.16011 0.16024 0.16164 0.16244 0.21914 0.22002 0.22272 0.22662 0.23136 0.23475 0.23818 0.24316 0.24592 0.24773 0.24962 0.25008 0.25250 0.25845 0.26789 0.31694 0.33181 0.33559 0.33646 0.33778 0.33984 0.34323 0.34705 0.34716 0.34737 0.34773 0.34802 0.35092 0.35257 0.35479 0.35819 0.38741 0.40281 0.40969 0.41392 0.42009 0.43623 0.44347 0.44687 0.45128 0.45281 0.45737 0.45869 0.45970 0.46562 0.48093 0.50226 0.55062 0.79986 1.02707 RFO step: Lambda=-2.14061223D-08. 1 2 0.00069866 0.00000051 0.00000037 0.00000007 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.38498 2.40773 2.63339 2.69514 1.93009 2.81876 2.70104 2.68417 2.62884 2.83478 2.67451 2.67886 2.68561 2.74255 2.06473 2.66832 2.07102 2.92174 2.66222 2.06933 2.67714 2.06826 2.67971 2.87041 2.67163 2.06958 2.66086 2.07302 2.06855 2.67201 2.07051 2.06989 2.08441 2.08972 2.08987 2.25995 2.02421 1.99351 2.08083 2.13949 2.06280 2.02731 2.14597 2.10973 2.11878 2.10020 2.06381 2.13937 2.05314 2.08877 2.15694 2.10829 2.01586 2.11292 2.11689 2.05274 2.12327 2.11061 2.04930 2.10806 2.05340 2.12170 2.14191 2.09194 2.04883 2.10774 2.09470 2.08032 2.07655 2.09379 2.11280 2.09964 2.08702 2.09647 2.08881 2.09398 2.10027 2.08206 2.10182 2.09920 2.10163 2.08773 2.09381 2.10268 2.08710 2.09335 1.94527 1.94158 1.94210 1.88183 1.88171 1.86802 -2.92784 0.23375 0.33416 -2.78743 0.59707 -2.61116 -2.66320 0.41175 -3.05412 0.06792 0.09982 -3.06133 -0.05309 3.11931 3.07671 -0.03408 -3.11589 0.06495 0.03792 -3.06443 3.08830 0.01941 -0.03237 -3.10127 -3.13299 0.00531 -0.02158 3.11673 0.00648 3.13937 -3.10527 0.02762 3.09337 -0.01666 0.01972 -3.09030 -3.08707 0.07163 -0.01011 -3.13459 -3.12381 -0.01650 -0.05140 3.05590 -0.01399 3.13915 3.08975 -0.04030 -0.00665 -3.11499 3.13820 0.02987 0.01817 -3.13878 -3.11438 0.01185 -0.01242 3.13953 3.09786 -0.03338 -0.00439 3.14151 3.12673 -0.01055 3.11624 -1.06607 1.01517 -0.01478 2.08609 -2.11586 -0.01451 -3.14078 3.11547 -0.01079 -0.00656 -3.13736 3.11786 -0.01293 0.01392 -3.13851 -3.13200 -0.00125 -0.00001 0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00004 0.00002 0.00001 0.00001 -0.00003 0.00003 0.00010 -0.00008 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00005 -0.00003 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00034 0.00033 0.00008 0.00007 -0.00102 -0.00094 -0.00077 -0.00069 -0.00011 -0.00010 -0.00012 -0.00010 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00013 0.00002 0.00012 -0.00003 0.00019 -0.00006 0.00016 -0.00001 -0.00003 0.00002 0.00000 0.00004 0.00006 -0.00004 -0.00001 -0.00005 -0.00009 0.00003 -0.00001 0.00013 0.00016 0.00004 0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00023 -0.00026 0.00000 0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00031 -0.00033 -0.00033 -0.00034 -0.00036 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-0.00002 0.00009 -0.00008 -0.00002 -0.00010 0.00012 -0.00001 0.00007 -0.00005 0.00002 -0.00007 0.00004 -0.00002 -0.00004 0.00006 -0.00003 0.00006 -0.00003 0.00005 -0.00005 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00007 -0.00001 0.00007 -0.00007 -0.00003 -0.00004 0.00078 0.00052 0.00054 0.00028 -0.00105 -0.00113 -0.00081 -0.00090 0.00008 0.00034 0.00020 0.00046 -0.00010 -0.00006 -0.00021 -0.00017 0.00004 0.00011 0.00015 0.00023 -0.00010 0.00007 -0.00038 -0.00020 -0.00022 -0.00010 -0.00026 -0.00014 0.00010 0.00000 0.00014 0.00005 -0.00006 0.00000 0.00003 0.00009 0.00002 -0.00006 -0.00006 -0.00013 0.00018 0.00016 0.00003 0.00000 -0.00006 0.00001 -0.00014 -0.00006 0.00017 0.00020 0.00006 0.00008 -0.00001 -0.00003 0.00009 0.00007 0.00003 -0.00007 -0.00003 -0.00013 -0.00006 0.00000 0.00004 0.00010 -0.00110 -0.00116 -0.00116 -0.00121 -0.00126 -0.00127 -0.00001 0.00001 -0.00009 -0.00007 0.00003 -0.00002 0.00011 0.00006 0.00003 0.00008 -0.00003 0.00002 2.38499 2.40777 2.63345 2.69511 1.93009 2.81877 2.70106 2.68417 2.62880 2.83479 2.67454 2.67885 2.68565 2.74253 2.06474 2.66831 2.07101 2.92173 2.66220 2.06934 2.67716 2.06824 2.67969 2.87038 2.67164 2.06958 2.66084 2.07301 2.06855 2.67203 2.07049 2.06990 2.08441 2.08974 2.08987 2.25997 2.02417 1.99355 2.08084 2.13943 2.06285 2.02728 2.14602 2.10972 2.11878 2.10013 2.06388 2.13946 2.05305 2.08876 2.15692 2.10838 2.01578 2.11290 2.11679 2.05285 2.12325 2.11068 2.04925 2.10808 2.05333 2.12174 2.14189 2.09190 2.04889 2.10771 2.09476 2.08028 2.07661 2.09373 2.11280 2.09962 2.08705 2.09646 2.08881 2.09400 2.10025 2.08208 2.10181 2.09919 2.10159 2.08777 2.09382 2.10270 2.08709 2.09335 1.94534 1.94157 1.94216 1.88176 1.88168 1.86798 -2.92705 0.23427 0.33470 -2.78715 0.59603 -2.61229 -2.66401 0.41086 -3.05403 0.06827 0.10001 -3.06087 -0.05319 3.11925 3.07650 -0.03425 -3.11585 0.06506 0.03807 -3.06420 3.08820 0.01948 -0.03275 -3.10147 -3.13321 0.00522 -0.02184 3.11658 0.00657 3.13937 -3.10513 0.02767 3.09331 -0.01666 0.01975 -3.09021 -3.08705 0.07157 -0.01017 -3.13473 -3.12363 -0.01635 -0.05137 3.05591 -0.01406 3.13916 3.08961 -0.04036 -0.00648 -3.11479 3.13826 0.02995 0.01816 -3.13881 -3.11429 0.01192 -0.01239 3.13945 3.09783 -0.03351 -0.00445 3.14151 3.12677 -0.01045 3.11513 -1.06723 1.01401 -0.01599 2.08483 -2.11712 -0.01452 -3.14076 3.11538 -0.01086 -0.00653 -3.13737 3.11796 -0.01288 0.01395 -3.13843 -3.13203 -0.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.003193 0.000699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.398236e-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 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 10 12 5 7 21 5 6 9 8 10 11 13 16 12 22 15 23 12 17 24 14 25 18 20 17 26 19 27 28 19 29 30 31 32 33 1.2621 1.2741 1.3935 1.4262 1.0214 1.4916 1.4293 1.4204 1.3911 1.5001 1.4153 1.4176 1.4212 1.4513 1.0926 1.412 1.0959 1.5461 1.4088 1.095 1.4167 1.0945 1.418 1.519 1.4138 1.0952 1.4081 1.097 1.0946 1.414 1.0957 1.0953 1.103 1.1058 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 5 5 6 3 3 4 4 4 10 3 3 13 5 5 12 4 4 15 1 1 6 6 6 17 2 2 8 7 7 14 13 13 18 9 9 17 7 7 19 11 11 15 14 14 19 16 16 18 14 14 14 31 31 32 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 7 21 21 6 9 9 4 8 8 10 11 11 13 16 16 12 22 22 15 23 23 6 12 12 17 24 24 8 10 10 14 25 25 18 20 20 17 26 26 19 27 27 15 28 28 19 29 29 18 30 30 31 32 33 32 33 33 129.4854 115.9788 114.2199 119.2228 122.584 118.1896 116.1563 122.9548 120.8789 121.397 120.3325 118.2478 122.5767 117.6365 119.6775 123.5838 120.796 115.5002 121.0616 121.2888 117.6131 121.6542 120.9292 117.4163 120.7827 117.6512 121.5642 122.7224 119.8595 117.3891 120.7644 120.0177 119.1935 118.9778 119.9651 121.0543 120.3003 119.5775 120.1188 119.68 119.976 120.3367 119.2934 120.4253 120.2754 120.4148 119.6184 119.9664 120.4746 119.5823 119.9402 111.456 111.2441 111.2738 107.8211 107.814 107.0295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 7 7 21 21 5 5 21 21 6 6 9 9 5 5 9 9 5 5 6 6 3 3 4 4 4 4 11 11 4 4 10 10 3 3 16 16 3 3 13 13 5 5 22 22 4 4 23 23 1 1 6 6 6 6 24 24 7 7 25 25 13 13 20 20 13 13 13 18 18 18 9 9 26 26 7 7 27 27 14 14 29 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 20 20 17 17 17 17 19 19 19 19 19 19 19 4 8 4 8 13 16 13 16 3 8 3 8 10 11 10 11 15 23 15 23 12 22 12 22 1 12 1 12 17 24 17 24 14 25 14 25 19 27 19 27 2 10 2 10 17 26 17 26 2 8 2 8 15 28 15 28 18 20 18 20 19 29 19 29 31 32 33 31 32 33 11 28 11 28 18 30 18 30 16 30 16 -167.7528 13.3932 19.1462 -159.7079 34.2098 -149.6082 -152.5902 23.5918 -174.988 3.8917 5.719 -175.4013 -3.0416 178.7232 176.2825 -1.9527 -178.5275 3.7213 2.1725 -175.5787 176.9467 1.1121 -1.8549 -177.6895 -179.5072 0.3044 -1.2363 178.5753 0.371 179.8726 -177.919 1.5826 177.2368 -0.9543 1.1299 -177.0612 -176.8761 4.1041 -0.579 -179.5988 -178.9811 -0.9457 -2.945 175.0904 -0.8017 179.8599 177.0296 -2.3088 -0.3813 -178.4756 179.8057 1.7114 1.0408 -179.8389 -178.441 0.6792 -0.7116 179.8816 177.4943 -1.9126 -0.2518 179.9955 179.1484 -0.6044 178.5473 -61.0814 58.1647 -0.847 119.5243 -121.2296 -0.8316 -179.9532 178.5032 -0.6184 -0.3761 -179.7573 178.6401 -0.7411 0.7977 -179.8233 -179.4503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:20,15,17,19,18,16,9,11,13,8,14,7,4,6,5,12,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s5;s4;s1s6;s6;s2s8s10;s7;s13;s9;s7;s11s15;s14;s16s18;s14;s3;s8;s9;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.906949 0.000000 5.330574 4.785961 0.000000 3.592845 4.044697 2.453189 0.000000 4.004199 3.563380 1.397619 1.496270 0.000000 2.381863 3.592842 3.717983 1.411406 2.497561 0.000000 6.331597 5.255779 1.436054 3.822601 2.522241 5.004429 0.000000 3.553990 2.375860 2.433442 2.478526 1.360539 2.875268 3.001625 0.000000 4.777738 5.375183 2.889646 1.400319 2.541932 2.422046 4.282386 3.746283 0.000000 1.203413 2.406894 4.240867 2.521415 2.874246 1.497897 5.270807 2.514635 3.797690 0.000000 2.900204 4.698792 4.875990 2.438962 3.791111 1.397345 6.240074 4.267508 2.799630 2.499575 0.000000 2.430248 1.205371 3.774510 2.901757 2.471616 2.558837 4.456642 1.455984 4.270912 1.556876 3.811089 0.000000 6.642315 4.950115 2.474202 4.473472 3.091635 5.519505 1.401478 3.091817 5.069515 5.566941 6.812953 4.432453 0.000000 7.875075 5.973808 3.749186 5.868812 4.465632 6.900044 2.423201 4.339940 6.427639 6.851258 8.208580 5.617109 1.403873 0.000000 5.052715 6.163559 4.280901 2.429782 3.820105 2.790905 5.680324 4.894881 1.400941 4.288327 2.417819 5.115774 6.453682 7.816205 0.000000 7.347012 6.483185 2.433808 4.854393 3.679808 6.057947 1.408840 4.218205 5.142027 6.366121 7.231219 5.660819 2.444925 2.816383 6.489161 0.000000 4.286852 5.888130 5.103717 2.814464 4.309986 2.422384 6.525125 5.108370 2.427088 3.788756 1.399780 4.937415 7.214201 8.611836 1.395678 7.417631 0.000000 8.706441 7.068385 4.226751 6.583419 5.201268 7.693979 2.792090 5.246373 7.027572 7.719515 8.982042 6.604926 2.429537 1.403944 8.421320 2.429009 9.304683 0.000000 8.467954 7.281497 3.710836 6.151845 4.878672 7.326043 2.414217 5.190006 6.472905 7.503724 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13247 0.85917 0.97931 0.84234 1.14233 1.26819 0.98581 0.28224 0.33268 0.28641 1.13246 0.85920 0.97750 0.83782 1.33606 1.08323 0.98186 0.41800 0.19941 0.31604 1.15908 0.83116 0.81344 0.77746 0.95738 0.99355 1.17250 0.14537 0.20883 0.47312 1.17431 0.81373 0.75080 0.48968 0.90510 0.92418 0.79257 -0.12292 -0.11788 0.18207 1.17441 0.81388 0.76877 0.31027 0.85490 0.93241 0.78102 -0.11110 -0.11030 0.18392 1.17430 0.81374 0.75325 0.46413 0.93045 0.90823 0.79177 -0.14836 -0.10685 0.19126 1.17438 0.81407 0.76546 0.30088 0.81064 0.88049 0.88900 -0.08496 0.02961 -0.07260 1.17421 0.81405 0.74077 0.54603 0.93436 0.90816 0.83713 0.19512 0.08363 0.27617 1.17433 0.81399 0.75048 0.53630 0.94113 0.91682 0.77972 0.16002 0.08151 0.22844 1.17454 0.81367 0.79022 0.39771 0.86346 0.90684 0.73434 0.15777 0.17883 0.13230 1.17437 0.81396 0.75612 0.55554 0.94856 0.92529 0.74657 0.13930 0.10830 0.21187 1.17449 0.81381 0.78554 0.35706 0.92434 0.86448 0.73861 0.09423 0.08268 0.15520 1.17429 0.81396 0.74729 0.56000 0.93134 0.86113 0.85946 0.14032 0.22506 0.22297 1.17440 0.81398 0.76121 0.36513 0.91904 0.82531 0.84458 -0.24108 0.04658 -0.00065 1.17439 0.81409 0.75709 0.52338 0.92034 0.93697 0.75928 -0.02993 0.16596 0.22400 1.17431 0.81409 0.74814 0.54741 0.92321 0.86094 0.86060 0.11772 0.23445 0.18875 1.17439 0.81412 0.75706 0.51839 0.94531 0.91313 0.76251 0.11587 0.00681 0.21990 1.17436 0.81405 0.75184 0.54609 0.93762 0.84038 0.85407 0.20467 0.17854 0.16363 1.17439 0.81411 0.75817 0.50002 0.92523 0.83678 0.85715 0.00930 0.14524 0.15796 1.17415 0.81429 0.72370 0.73107 0.93175 0.90964 0.91148 0.23996 0.19140 0.19822 0.49533 0.19530 0.51074 0.19281 0.51955 0.24709 0.51159 0.20714 0.51584 0.19322 0.51738 0.24322 0.51863 0.23462 0.51689 0.23882 0.51930 0.23597 0.51815 0.25055 0.51325 0.25915 0.50888 0.25114 0.50995 0.25381 -3.3892 -7.1833 -0.7004 7.9736 -101.9150 -122.5853 -116.7700 -18.1082 -4.7165 -3.7827 11.8417 -8.8286 -3.0132 -18.1082 -4.7165 -3.7827 -19.0675 -83.6234 11.0130 -19.1453 -41.0001 -17.6139 -13.8136 -0.7537 5.3758 15.5135 -5877.6645 -1901.2255 -485.6237 -149.2760 -190.0676 -71.1085 86.0884 -72.3471 30.5245 -1422.0379 -1211.5429 -384.5014 -74.7297 -80.1033 46.8531 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 0 250.18739999999985 AuxInfo=1/0/N:20,15,17,19,18,16,9,11,13,8,14,7,4,6,5,12,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s5;s4;s1s6;s6;s2s8s10;s7;s13;s9;s7;s11s15;s14;s16s18;s14;s3;s8;s9;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.829249 0.000000 5.591828 4.839177 0.000000 3.703378 4.234664 2.449382 0.000000 4.201836 3.666289 1.393531 1.491624 0.000000 2.414594 3.765732 3.753690 1.429330 2.519854 0.000000 6.638354 5.329293 1.426205 3.825459 2.550209 5.052307 0.000000 3.716890 2.393486 2.446677 2.508004 1.391123 2.905067 3.069297 0.000000 4.858502 5.653464 2.873960 1.420401 2.554305 2.445125 4.256515 3.811899 0.000000 1.262078 2.444468 4.330320 2.554864 2.939928 1.500101 5.393717 2.561491 3.835499 0.000000 2.837617 4.940574 4.915069 2.467637 3.823151 1.415287 6.283906 4.320319 2.815537 2.502595 0.000000 2.447285 1.274117 3.790333 2.960582 2.505002 2.603206 4.519654 1.451293 4.379540 1.546120 3.894130 0.000000 6.791148 5.071016 2.494152 4.526374 3.149291 5.563721 1.417592 3.164547 5.166859 5.616784 6.873775 4.505929 0.000000 8.091766 6.117021 3.783890 5.934946 4.546615 6.972586 2.463952 4.454657 6.515160 6.952357 8.289890 5.735581 1.416682 0.000000 5.077437 6.490441 4.283902 2.465960 3.846789 2.824978 5.665929 4.973540 1.412013 4.323592 2.435655 5.246727 6.557759 7.909920 0.000000 7.852482 6.563411 2.436007 4.855733 3.729338 6.156093 1.421162 4.335481 5.027567 6.606372 7.303282 5.776209 2.454430 2.846036 6.383580 0.000000 4.246030 6.198023 5.136885 2.858224 4.349343 2.455311 6.549701 5.184656 2.450888 3.809055 1.408789 5.057875 7.308669 8.710057 1.413763 7.408876 0.000000 9.100642 7.204877 4.253362 6.631793 5.284047 7.795466 2.828923 5.391219 7.029910 7.916240 9.073152 6.756409 2.442201 1.418040 8.425944 2.449779 9.359898 0.000000 8.994286 7.397732 3.729305 6.177022 4.953768 7.443250 2.446233 5.342055 6.390125 7.765905 8.638299 6.772917 2.820288 2.457701 7.751493 1.408067 8.781455 1.413968 0.000000 8.602753 6.399931 5.036149 6.924859 5.552767 7.799618 3.851491 5.193189 7.622908 7.572985 9.132067 6.260620 2.542405 1.518955 8.981845 4.364938 9.669749 2.557398 3.855468 0.000000 6.060794 5.668673 1.021359 2.560337 2.057187 3.964518 2.066978 3.311181 2.476052 4.822270 4.915463 4.541980 3.327807 4.498195 3.822927 2.564271 4.868946 4.732848 3.948427 5.838467 0.000000 4.590708 2.612368 2.718458 3.506827 2.164579 3.995957 2.803395 1.092611 4.713099 3.533725 5.411190 2.159949 2.595934 3.697368 5.958039 4.006663 6.254880 4.661849 4.787843 4.358056 3.689373 0.000000 5.843709 6.294646 2.573034 2.198985 2.812060 3.452236 3.798803 4.189850 1.095936 4.743390 3.909666 5.036800 4.828437 6.075601 2.151595 4.367165 3.425585 6.433792 5.698673 7.276233 1.903265 4.918887 0.000000 2.467223 5.035678 5.867328 3.442927 4.673425 2.154214 7.196755 4.924839 3.909944 2.656994 1.095041 4.192463 7.688872 9.095742 3.440864 8.263172 2.190627 9.947083 9.576242 9.843484 5.944858 5.994676 5.004019 0.000000 6.093563 4.360538 2.744882 4.236464 2.931148 5.083314 2.181697 2.693016 5.043820 4.984523 6.400928 3.855573 1.094477 2.171967 6.370175 3.447054 6.962926 3.431696 3.914128 2.733334 3.685935 2.215928 4.892659 7.131880 0.000000 6.150141 7.564575 4.922973 3.452117 4.724555 3.920040 6.233292 5.941368 2.172511 5.418395 3.430792 6.311765 7.199878 8.491590 1.095176 6.787117 2.179912 8.893916 8.128943 9.615402 4.293370 6.877547 2.460933 4.354423 7.102732 0.000000 8.027145 7.034424 2.650564 4.838004 3.950249 6.169411 2.186544 4.760850 4.796659 6.789584 7.191344 6.147855 3.448997 3.942948 6.058213 1.096995 7.151696 3.444812 2.178621 5.461862 2.376426 4.608070 4.069898 8.185341 4.355027 6.357183 0.000000 4.901410 7.113622 6.206115 3.952840 5.443894 3.447753 7.618660 6.252902 3.443361 4.680156 2.178251 6.030021 8.388203 9.785945 2.181135 8.437488 1.094628 10.422924 9.815400 10.737709 5.881156 7.330007 4.323838 2.536374 8.032518 2.515204 8.128196 0.000000 10.105872 8.081220 5.348863 7.723423 6.365254 8.872569 3.924575 6.400756 8.114994 8.942535 10.159678 7.727386 3.435813 2.178777 9.506527 3.440187 10.451592 1.095667 2.178866 2.765202 5.806879 5.603436 7.493256 11.023252 4.337066 9.950277 4.346895 11.512916 0.000000 9.935190 8.384049 4.603116 7.022637 5.875032 8.318599 3.438009 6.326804 7.115113 8.705253 9.463392 7.752537 3.915628 3.448536 8.427509 2.169152 9.519612 2.178315 1.095341 4.733865 4.651963 5.788278 6.350708 10.424336 5.009406 8.712878 2.502915 10.523299 2.507926 0.000000 9.677573 7.407101 5.930294 7.943874 6.557283 8.861542 4.642296 6.227901 8.584419 8.646510 10.195541 7.311553 3.463557 2.179354 9.955930 4.882281 10.698316 2.660640 4.071349 1.103021 6.664207 5.350681 8.164194 10.923671 3.804953 10.543917 5.959944 11.767230 2.406524 4.757553 0.000000 8.165911 5.752700 5.268540 6.948885 5.546980 7.660083 4.210633 4.919003 7.824357 7.226759 9.030103 5.814147 2.871864 2.178843 9.168839 4.877069 9.716356 3.286436 4.502724 1.105834 6.171300 3.988536 7.620256 9.647403 2.815440 9.900377 5.951417 10.789907 3.525479 5.406372 1.784973 0.000000 8.585350 6.561264 5.229127 6.921865 5.672109 7.764869 4.198803 5.380281 7.562321 7.583307 9.033367 6.375643 2.852956 2.179274 8.860842 4.870351 9.535244 3.296587 4.503072 1.105912 6.015031 4.696584 7.225452 9.734307 2.760353 9.467997 5.948484 10.571333 3.547024 5.410404 1.784954 1.778266 0.000000 0.6114942 0.1933665 0.1544349 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 220 220 220 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 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 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= 10731 NPrTT= 55737 LenC2= 9352 LenP2D= 30401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.93D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -859.301394926519 -859.366547940009 -0.065153013490 -859.241715388739 0.124832551271 -859.333057347797 -0.091341959058 -859.636645003019 -0.303587655222 -859.649206192048 -0.012561189029 -859.664112950069 -0.014906758021 -859.665852777585 -0.001739827516 -859.666029595525 -0.000176817940 -859.666060141689 -0.000030546164 -859.666066798615 -0.000006656926 -859.666181840271 -0.000115041656 -859.666181627741 0.000000212531 -859.666182155453 -0.000000527712 -859.666182214779 -0.000000059327 -859.666182250207 -0.000000035428 -859.666182253899 -0.000000003692 -859.666182254121 -0.000000000222 -859.666182254120 0.000000000001 -859.666182254153 -0.000000000034 -859.666182254 20 8.564142316728e+02 -4.772673448442e+03 1.671186024022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33343243e+00 -2.82614015e+00 -2.75550163e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.058903116 0.045442625 0.039630271 -0.006303419 0.087829107 -0.027633564 -0.003131551 0.006985823 -0.003119822 -0.013381754 0.007553386 -0.000439450 0.002845979 -0.028882909 0.004542119 0.001441319 0.007472489 0.003669952 0.018240265 -0.010523879 0.003454106 -0.009169511 0.025626899 0.000357244 -0.006153067 -0.007171988 0.000111902 -0.056768169 -0.042350031 -0.039073630 0.010073424 0.003681279 0.002373981 0.013445169 -0.081429287 0.026432094 0.000043694 0.001659241 -0.001036744 -0.002140393 0.002757301 -0.002324997 -0.001551146 -0.011866604 -0.002686973 0.000864870 -0.000485593 -0.000112965 0.012258379 -0.001982276 -0.000318707 -0.004689875 0.001543327 -0.000147803 -0.007313453 -0.007626899 0.008413150 -0.004146584 0.009559859 -0.008901916 0.001398515 0.000814011 0.000221256 -0.001780074 -0.001462189 -0.001156387 -0.002935086 -0.001992798 -0.001528542 -0.000617261 0.001489933 0.000314854 0.001092551 0.000140367 -0.002312902 0.000317388 -0.002899619 -0.000838879 0.003998276 -0.003849592 0.004008993 0.002827204 -0.001602625 -0.000789272 -0.005033745 0.001697345 -0.000728884 -0.001973666 -0.001637313 0.002260622 -0.003647750 -0.000940940 0.001504928 0.001776682 0.003047402 -0.000220821 0.001209675 -0.000595850 -0.003923214 0.087829107 0.018320937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -859.686513283938 -859.686528486021 -0.000015202083 -859.686528088970 0.000000397051 -859.686528517184 -0.000000428214 -859.686528566985 -0.000000049801 -859.686528578251 -0.000000011266 -859.686528579469 -0.000000001217 -859.686528579574 -0.000000000105 -859.686528579561 0.000000000013 -859.686528579590 -0.000000000029 -859.686528580 10 8.554200203011e+02 -4.737093722194e+03 1.653948908662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766153 -18.742009 -14.065158 -9.993601 -9.989832 -9.977072 -9.973002 -9.957251 -9.942128 -9.940276 -9.940028 -9.934119 -9.933895 -9.930985 -9.925551 -9.924881 -9.919783 -9.916898 -9.909811 -9.902176 -0.962618 -0.925969 -0.907163 -0.816161 -0.793189 -0.753648 -0.720510 -0.711373 -0.693527 -0.690144 -0.643949 -0.629442 -0.590981 -0.578969 -0.574099 -0.552754 -0.536339 -0.507388 -0.488960 -0.474748 -0.460055 -0.452690 -0.432996 -0.426739 -0.417738 -0.409078 -0.404995 -0.393816 -0.389875 -0.385335 -0.381683 -0.367001 -0.362887 -0.355014 -0.350938 -0.347712 -0.334909 -0.330669 -0.327501 -0.326425 -0.317120 -0.305916 -0.271624 -0.254832 -0.238510 -0.233592 -0.223222 -0.197834 -0.186979 -0.139589 -0.086309 -0.055970 -0.052277 -0.047037 -0.007776 0.026489 0.040013 0.073526 0.079112 0.086802 0.091129 0.107819 0.115355 0.117376 0.118786 0.128596 0.132517 0.140348 0.147165 0.150345 0.155947 0.161080 0.165399 0.171906 0.176839 0.188298 0.192480 0.201244 0.216052 0.221619 0.224326 0.237476 0.241282 0.243418 0.245945 0.255447 0.266658 0.269483 0.278820 0.281112 0.287034 0.290101 0.300078 0.309050 0.318529 0.322336 0.326336 0.329834 0.331173 0.338979 0.349842 0.351744 0.356425 0.358940 0.362646 0.366967 0.368688 0.380762 0.384286 0.391361 0.396291 0.401428 0.404387 0.408836 0.410843 0.416029 0.421400 0.423311 0.435277 0.459923 0.464736 0.474381 0.487916 0.496777 0.506206 0.513894 0.520036 0.527223 0.550796 0.555292 0.569943 0.575178 0.589860 0.593272 0.607238 0.614005 0.619725 0.628192 0.647330 0.664221 0.684531 0.691556 0.706740 0.723661 0.736336 0.738897 0.765573 0.822475 0.835378 0.846007 0.858158 0.863544 0.876610 0.883986 0.909569 0.916380 0.927408 0.943860 0.955523 0.963709 0.972950 0.993523 1.003412 1.013950 1.034327 1.054101 1.063854 1.076585 1.089332 1.094962 1.123329 1.138107 1.146907 1.172723 1.198370 1.230711 1.235087 1.274103 1.293064 1.321654 1.383402 1.440672 1.458982 1.494110 1.677837 1.721625 22.238256 22.301516 22.455222 22.529906 22.539905 22.546607 22.553485 22.581946 22.607387 22.614913 22.643820 22.665686 22.675131 22.682989 22.729623 22.765503 22.767887 31.512662 41.538611 41.568296 29.116659 29.117223 22.044881 15.954177 15.955879 15.955078 15.956829 15.953229 15.954153 15.952152 15.955589 15.955468 15.956389 15.953895 15.954607 15.955955 15.953477 15.955081 15.952377 15.955851 2.582782 2.697024 1.871898 1.530544 1.530183 1.592316 1.607604 1.587762 1.684720 1.669334 1.573300 1.642401 1.531720 1.567390 1.528781 1.512021 1.540228 1.334656 1.343278 1.420514 1.357822 1.499210 1.426237 1.344605 1.483939 1.358360 1.163194 1.246221 1.531713 0.990329 1.354921 1.364397 1.740944 1.893441 1.301916 1.191461 1.683467 1.548240 1.283990 1.526619 1.419619 1.614521 1.248464 1.318879 1.243741 1.272681 2.452815 1.625854 2.365008 1.919034 1.480169 1.380933 1.584146 1.579014 1.878708 1.458822 1.768870 1.292684 1.629445 1.353992 1.061608 1.237944 1.743570 1.310270 1.557567 1.263196 1.348770 1.537595 1.207862 1.407842 1.355181 1.445501 1.836075 1.096169 1.752999 1.314221 1.586446 1.271933 1.612898 1.213690 1.165325 1.220536 1.413518 1.581561 1.520525 1.619893 1.454136 1.545065 1.669627 1.467517 1.773262 1.622530 1.350887 1.775088 1.813592 1.808083 1.603868 1.673941 1.707171 1.923097 1.490770 1.551533 1.911866 1.603142 1.738526 1.624962 1.623675 1.903934 1.997125 1.690250 1.925684 2.142928 1.887535 1.901792 1.965556 2.037677 1.939016 2.036467 2.059799 1.773967 2.102444 2.032789 2.099130 2.043302 2.430624 2.262249 2.790269 2.475390 1.864607 2.106196 2.077343 1.982898 2.032553 2.382338 3.036275 3.383575 2.487173 2.530804 2.041021 2.162503 2.591586 2.686460 2.400591 2.459138 2.550157 2.246879 2.143531 2.537235 2.577772 2.604405 2.243397 2.585704 2.814985 2.944508 2.771811 2.901810 2.980713 2.733471 2.900948 2.800028 2.969022 2.842704 2.799320 2.831081 2.941780 2.751958 2.673433 2.958740 2.783561 2.683819 2.901331 2.608111 2.596027 2.949669 3.074008 2.646317 2.694641 2.636299 2.745305 2.734666 2.827621 3.113033 2.906155 3.892702 5.153563 5.194419 57.415471 57.410399 57.411116 57.411019 57.407521 57.406964 57.403755 57.409512 57.395677 57.397711 57.386581 57.397112 57.398832 57.400780 57.389894 57.380456 57.382663 80.070002 105.843583 105.842122 8.554200203011D+02 PT3897.200S 2018-03-14T11:50:57.000+01:00 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.110957 -0.141563 -0.531881 0.208349 0.401825 0.228098 0.493027 -0.509638 -0.382740 -0.149669 -0.379877 0.009576 -0.535825 0.491500 -0.245580 -0.469620 -0.227475 -0.465228 -0.178360 -0.825655 0.309379 0.296446 0.233362 0.281278 0.290939 0.239401 0.246743 0.244288 0.244730 0.231299 0.227605 0.239981 0.236242 0.00000 -9.97707 -9.97300 -9.95725 -9.94213 -9.94028 -9.94003 -9.93412 -9.93389 -9.93099 -9.92555 -9.92488 -9.91978 -9.91690 -9.90981 -9.90218 -0.96262 -0.92597 -0.90716 -0.81616 -0.79319 -0.75365 -0.72051 -0.71137 -0.69353 -0.69014 -0.64395 -0.62944 -0.59098 -0.57897 -0.57410 -0.55275 -0.53634 -0.50739 -0.48896 -0.47475 -0.46005 -0.45269 -0.43300 -0.42674 -0.41774 -0.40908 -0.40499 -0.39382 -0.38987 -0.38533 -0.38168 -0.36700 -0.36289 -0.35501 -0.35094 -0.34771 -0.33491 -0.33067 -0.32750 -0.32642 -0.31712 -0.30592 -0.27162 -0.25483 -0.23851 -0.23359 -0.22322 -0.19783 -0.18698 -0.13959 -0.08631 -0.05597 -0.05228 -0.04704 -0.00778 0.02649 0.04001 0.07353 0.07911 0.08680 0.09113 0.10782 0.11536 0.11738 0.11879 0.12860 0.13252 0.14035 0.14716 0.15035 0.15595 0.16108 0.16540 0.17191 0.17684 0.18830 0.19248 0.20124 0.21605 0.22162 0.22433 0.23748 0.24128 0.24342 0.24595 0.25545 0.26666 0.26948 0.27882 0.28111 0.28703 0.29010 0.30008 0.30905 0.31853 0.32234 0.32634 0.32983 0.33117 0.33898 0.34984 0.35174 0.35642 0.35894 0.36265 0.36697 0.36869 0.38076 0.38429 0.39136 0.39629 0.40143 0.40439 0.40884 0.41084 0.41603 0.42140 0.42331 0.43528 0.45992 0.46474 0.47438 0.48792 0.49678 0.50621 0.51389 0.52004 0.52722 0.55080 0.55529 0.56994 0.57518 0.58986 0.59327 0.60724 0.61400 0.61972 0.62819 0.64733 0.66422 0.68453 0.69156 0.70674 0.72366 0.73634 0.73890 0.76557 0.82248 0.83538 0.84601 0.85816 0.86354 0.87661 0.88399 0.90957 0.91638 0.92741 0.94386 0.95552 0.96371 0.97295 0.99352 1.00341 1.01395 1.03433 1.05410 1.06385 1.07658 1.08933 1.09496 1.12333 1.13811 1.14691 1.17272 1.19837 1.23071 1.23509 1.27410 1.29306 1.32165 1.38340 1.44067 1.45898 1.49411 1.67784 1.72162 22.23826 22.30152 22.45522 22.52991 22.53991 22.54661 22.55348 22.58195 22.60739 22.61491 22.64382 22.66569 22.67513 22.68299 22.72962 22.76550 22.76789 31.51266 41.53861 41.56830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13257 0.85908 0.98310 0.86391 1.15713 1.26740 0.92666 0.27791 0.34282 0.33257 1.13257 0.85910 0.98102 0.86755 1.34921 1.05078 0.94873 0.43834 0.21610 0.34675 1.15908 0.83115 0.81508 0.77274 0.96317 0.99938 1.16349 0.13341 0.21173 0.46598 1.17434 0.81375 0.75001 0.50950 0.90321 0.92227 0.77944 -0.17756 -0.15732 0.20691 1.17442 0.81389 0.76669 0.33791 0.85085 0.92988 0.77697 -0.13879 -0.09473 0.18673 1.17434 0.81376 0.75132 0.49358 0.92186 0.90654 0.78211 -0.20790 -0.14307 0.23064 1.17438 0.81411 0.76496 0.30407 0.80906 0.89477 0.86911 -0.08418 -0.02108 -0.01281 1.17427 0.81403 0.74288 0.55797 0.93738 0.89764 0.81960 0.21418 0.11866 0.27150 1.17435 0.81401 0.74965 0.54825 0.93343 0.91653 0.77156 0.15033 0.05163 0.24999 1.17462 0.81365 0.78880 0.42578 0.89112 0.90506 0.67222 0.17053 0.16818 0.17676 1.17440 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0.25713 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.143169 -0.190152 -0.515228 0.275447 0.396176 0.276825 0.487599 -0.548093 -0.359728 -0.186715 -0.372971 0.037298 -0.511340 0.471777 -0.250041 -0.457526 -0.233543 -0.445895 -0.184864 -0.810062 0.307081 0.286823 0.211342 0.293122 0.279228 0.237379 0.234177 0.244369 0.239072 0.230101 0.224980 0.241182 0.235350 0.00000 -1.52773940e+00 -3.28483646e+00 -1.60269284e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8831 -8.3492 -0.4074 9.2171 -103.4477 -125.7250 -116.0793 -21.0880 -0.6230 -5.8509 11.6363 -10.6410 -0.9953 -21.0880 -0.6230 -5.8509 -48.5250 -114.6055 17.7242 -31.9105 -61.5796 -2.3751 -4.3995 7.7013 5.4892 21.8704 -6112.8484 -2151.3222 -378.9087 -236.6595 -95.0073 -153.5726 62.6596 -48.2442 68.9180 -1495.9593 -1219.3044 -390.3147 -37.9174 -57.5511 54.4252 0 -859.6865286 4.195E-9 1.406E-5 8.6512881,-7.9113322,-0.7399559,-15.6784337,-0.463221,-4.3500374 C01 [X(C17H13N1O2)] -1.5277394 -3.2848365 -0.1602693 @ -0.000002059 -0.000010236 0.000010509 -0.000002553 0.000039481 0.000012068 -0.000002576 -0.000042517 -0.000001030 0.000011278 -0.000005677 -0.000009868 0.000004824 0.000037009 0.000028026 -0.000005003 0.000025771 0.000006273 -0.000021818 0.000026965 -0.000007182 -0.000005186 -0.000022658 -0.000010135 -0.000002395 -0.000019521 -0.000005332 0.000007110 0.000031053 -0.000008252 0.000010595 -0.000037794 0.000006467 -0.000004734 -0.000061093 0.000012542 0.000018466 -0.000004513 -0.000008648 -0.000008892 -0.000000306 -0.000003980 -0.000007651 -0.000000528 0.000004303 0.000007432 -0.000013160 0.000003008 0.000001700 0.000019476 -0.000004963 -0.000007681 0.000012238 0.000002664 0.000004213 -0.000000298 -0.000007465 0.000011972 -0.000024805 0.000011510 0.000006416 -0.000000106 0.000001488 0.000000401 0.000009613 -0.000003571 -0.000009573 0.000015215 -0.000007433 -0.000002043 0.000008819 0.000003530 -0.000000162 0.000000242 0.000001389 0.000003666 0.000001373 -0.000005972 -0.000004450 -0.000002620 -0.000008492 0.000001004 0.000000093 0.000001045 0.000003093 -0.000003084 -0.000004124 -0.000002561 -0.000005377 -0.000005333 -0.000001396 0.000004284 -0.000008278 -0.000005933 0.000009471 0.000006870 0.000004499 0.000013191 -0.000001631 250.18739999999985 AuxInfo=1/0/N:20,15,17,19,18,16,9,11,13,8,14,7,4,6,5,12,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s5;s4;s1s6;s6;s2s8s10;s7;s13;s9;s7;s11s15;s14;s16s18;s14;s3;s8;s9;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000272557 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,15,17,19,18,16,9,11,13,8,14,7,4,6,5,12,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s5;s4;s1s6;s6;s2s8s10;s7;s13;s9;s7;s11s15;s14;s16s18;s14;s3;s8;s9;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22932.inp" -scrdir="/scratch/" chk=000272557-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 000272557 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000073 0.000022 0.131939 0.030031 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.871369e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1368.0382227104 226 532 226 69 69 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 0 250.18739999999985 AuxInfo=1/0/N:20,15,17,19,18,16,9,11,13,8,14,7,4,6,5,12,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s5;s4;s1s6;s6;s2s8s10;s7;s13;s9;s7;s11s15;s14;s16s18;s14;s3;s8;s9;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.829249 0.000000 5.591827 4.839177 0.000000 3.703377 4.234664 2.449382 0.000000 4.201835 3.666289 1.393531 1.491624 0.000000 2.414593 3.765733 3.753690 1.429329 2.519854 0.000000 6.638353 5.329293 1.426205 3.825460 2.550209 5.052307 0.000000 3.716889 2.393486 2.446677 2.508004 1.391123 2.905068 3.069297 0.000000 4.858502 5.653465 2.873959 1.420401 2.554305 2.445125 4.256515 3.811899 0.000000 1.262077 2.444469 4.330320 2.554864 2.939928 1.500102 5.393717 2.561492 3.835500 0.000000 2.837617 4.940574 4.915068 2.467636 3.823151 1.415287 6.283906 4.320319 2.815537 2.502595 0.000000 2.447285 1.274117 3.790333 2.960582 2.505002 2.603207 4.519654 1.451292 4.379541 1.546121 3.894131 0.000000 6.791147 5.071017 2.494152 4.526374 3.149292 5.563721 1.417593 3.164548 5.166859 5.616785 6.873775 4.505929 0.000000 8.091766 6.117021 3.783891 5.934947 4.546616 6.972586 2.463953 4.454657 6.515161 6.952358 8.289890 5.735581 1.416683 0.000000 5.077437 6.490442 4.283903 2.465961 3.846790 2.824978 5.665930 4.973541 1.412013 4.323592 2.435654 5.246728 6.557759 7.909921 0.000000 7.852482 6.563412 2.436007 4.855734 3.729339 6.156094 1.421163 4.335482 5.027567 6.606373 7.303282 5.776209 2.454430 2.846037 6.383581 0.000000 4.246030 6.198024 5.136884 2.858224 4.349342 2.455311 6.549701 5.184656 2.450888 3.809056 1.408789 5.057875 7.308669 8.710057 1.413763 7.408876 0.000000 9.100642 7.204877 4.253362 6.631794 5.284047 7.795467 2.828924 5.391220 7.029910 7.916241 9.073152 6.756409 2.442202 1.418041 8.425945 2.449779 9.359898 0.000000 8.994285 7.397732 3.729306 6.177022 4.953768 7.443250 2.446233 5.342055 6.390125 7.765905 8.638298 6.772917 2.820288 2.457702 7.751493 1.408066 8.781454 1.413968 0.000000 8.602753 6.399931 5.036150 6.924860 5.552767 7.799619 3.851492 5.193190 7.622908 7.572986 9.132067 6.260621 2.542405 1.518955 8.981846 4.364938 9.669749 2.557398 3.855468 0.000000 6.060793 5.668673 1.021359 2.560337 2.057187 3.964517 2.066978 3.311181 2.476052 4.822270 4.915462 4.541980 3.327807 4.498196 3.822927 2.564271 4.868946 4.732849 3.948427 5.838468 0.000000 4.590708 2.612368 2.718458 3.506827 2.164579 3.995958 2.803394 1.092610 4.713099 3.533725 5.411190 2.159949 2.595934 3.697368 5.958039 4.006663 6.254880 4.661849 4.787843 4.358056 3.689372 0.000000 5.843709 6.294647 2.573034 2.198985 2.812061 3.452236 3.798803 4.189851 1.095935 4.743391 3.909666 5.036801 4.828437 6.075602 2.151595 4.367166 3.425584 6.433793 5.698673 7.276233 1.903265 4.918888 0.000000 2.467223 5.035678 5.867327 3.442927 4.673425 2.154213 7.196755 4.924840 3.909945 2.656994 1.095042 4.192463 7.688873 9.095742 3.440865 8.263172 2.190627 9.947084 9.576242 9.843484 5.944858 5.994676 5.004019 0.000000 6.093563 4.360538 2.744882 4.236464 2.931148 5.083313 2.181697 2.693016 5.043820 4.984523 6.400928 3.855572 1.094477 2.171968 6.370175 3.447055 6.962925 3.431697 3.914128 2.733334 3.685935 2.215928 4.892660 7.131880 0.000000 6.150141 7.564575 4.922972 3.452117 4.724555 3.920039 6.233291 5.941368 2.172510 5.418395 3.430791 6.311765 7.199877 8.491590 1.095176 6.787116 2.179912 8.893916 8.128942 9.615402 4.293369 6.877547 2.460933 4.354423 7.102732 0.000000 8.027145 7.034425 2.650564 4.838005 3.950250 6.169412 2.186544 4.760850 4.796660 6.789585 7.191343 6.147855 3.448997 3.942947 6.058214 1.096994 7.151696 3.444811 2.178620 5.461862 2.376427 4.608069 4.069898 8.185342 4.355027 6.357183 0.000000 4.901410 7.113623 6.206115 3.952840 5.443894 3.447753 7.618660 6.252903 3.443361 4.680156 2.178251 6.030022 8.388203 9.785946 2.181135 8.437489 1.094629 10.422924 9.815400 10.737709 5.881157 7.330007 4.323838 2.536374 8.032518 2.515204 8.128197 0.000000 10.105872 8.081220 5.348864 7.723423 6.365254 8.872569 3.924575 6.400756 8.114993 8.942536 10.159677 7.727386 3.435813 2.178776 9.506528 3.440187 10.451591 1.095667 2.178867 2.765202 5.806880 5.603436 7.493256 11.023252 4.337067 9.950276 4.346895 11.512916 0.000000 9.935190 8.384049 4.603116 7.022637 5.875033 8.318598 3.438009 6.326803 7.115112 8.705253 9.463391 7.752537 3.915627 3.448536 8.427510 2.169151 9.519611 2.178314 1.095340 4.733865 4.651963 5.788277 6.350708 10.424336 5.009406 8.712877 2.502914 10.523299 2.507926 0.000000 9.677573 7.407101 5.930294 7.943874 6.557283 8.861543 4.642297 6.227902 8.584419 8.646511 10.195541 7.311553 3.463558 2.179354 9.955931 4.882282 10.698316 2.660640 4.071350 1.103021 6.664207 5.350681 8.164195 10.923671 3.804953 10.543917 5.959943 11.767230 2.406524 4.757553 0.000000 8.165911 5.752699 5.268540 6.948886 5.546980 7.660083 4.210634 4.919003 7.824357 7.226759 9.030102 5.814147 2.871864 2.178843 9.168840 4.877070 9.716356 3.286437 4.502724 1.105835 6.171301 3.988535 7.620256 9.647403 2.815440 9.900377 5.951417 10.789907 3.525480 5.406372 1.784974 0.000000 8.585350 6.561264 5.229128 6.921866 5.672109 7.764869 4.198803 5.380281 7.562321 7.583308 9.033367 6.375643 2.852956 2.179274 8.860842 4.870351 9.535243 3.296588 4.503073 1.105911 6.015031 4.696584 7.225452 9.734307 2.760353 9.467997 5.948484 10.571333 3.547024 5.410404 1.784955 1.778266 0.000000 C17H13NO2 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 0 250.18739999999985 AuxInfo=1/0/N:20,15,17,19,18,16,9,11,13,8,14,7,4,6,5,12,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s5;s4;s1s6;s6;s2s8s10;s7;s13;s9;s7;s11s15;s14;s16s18;s14;s3;s8;s9;s11;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6114941 0.1933665 0.1544349 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= 10731 NPrTT= 55737 LenC2= 9352 LenP2D= 30401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.93D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -859.314959147641 -859.320316138171 -0.005356990530 -859.132505407093 0.187810731078 -858.254216270654 0.878289136439 -858.254207164402 0.000009106252 -858.294833571085 -0.040626406682 -856.749214353708 1.545619217376 -856.794501075748 -0.045286722040 -859.448615683378 -2.654114607631 -858.338549670539 1.110066012840 -859.623203301564 -1.284653631025 -859.676067758222 -0.052864456658 -859.684846962044 -0.008779203822 -859.686032744729 -0.001185782685 -859.686483529159 -0.000450784431 -859.686504570864 -0.000021041704 -859.686530197775 -0.000025626912 -859.686532310444 -0.000002112669 -859.686532771988 -0.000000461544 -859.686532866547 -0.000000094559 -859.686532878867 -0.000000012319 -859.686532881212 -0.000000002345 -859.686532881460 -0.000000000249 -859.686532881493 -0.000000000033 -859.686532881548 -0.000000000055 -859.686532882 25 8.554198648552e+02 -4.737093320161e+03 1.653948699714e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858057. 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= 25651 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= 1.08D-14 1.00D-09 XBig12= 1.14D+03 1.97D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 4.04D+02 2.90D+00. 99 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 1.35D+00 6.48D-02. 99 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 1.10D-03 2.72D-03. 81 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 1.69D-07 3.82D-05. 15 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 2.45D-11 4.76D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 4.03D-15 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 494 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.362 -12.849 237.964 -7.572 4.038 100.563 618.159 -109.752 672.348 -14.644 -3.525 171.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2665.200S 2018-03-14T12:02:12.000+01:00 -18.76615 -18.74201 -14.06516 -9.99360 -9.98983 -9.97707 -9.97301 -9.95725 -9.94213 -9.94028 -9.94003 -9.93412 -9.93390 -9.93099 -9.92555 -9.92489 -9.91979 -9.91690 -9.90981 -9.90218 -0.96262 -0.92597 -0.90716 -0.81616 -0.79319 -0.75365 -0.72051 -0.71137 -0.69353 -0.69014 -0.64395 -0.62944 -0.59098 -0.57897 -0.57410 -0.55276 -0.53634 -0.50739 -0.48896 -0.47475 -0.46006 -0.45269 -0.43300 -0.42674 -0.41774 -0.40908 -0.40500 -0.39382 -0.38987 -0.38534 -0.38168 -0.36700 -0.36289 -0.35501 -0.35094 -0.34771 -0.33491 -0.33067 -0.32751 -0.32643 -0.31712 -0.30592 -0.27163 -0.25483 -0.23851 -0.23359 -0.22322 -0.19784 -0.18698 -0.13959 -0.08631 -0.05597 -0.05228 -0.04704 -0.00777 0.02649 0.04001 0.07351 0.07911 0.08680 0.09112 0.10782 0.11535 0.11738 0.11878 0.12860 0.13253 0.14034 0.14715 0.15034 0.15596 0.16108 0.16539 0.17187 0.17684 0.18829 0.19248 0.20124 0.21605 0.22164 0.22433 0.23747 0.24126 0.24343 0.24594 0.25545 0.26663 0.26947 0.27882 0.28110 0.28703 0.29006 0.30007 0.30904 0.31852 0.32234 0.32632 0.32982 0.33118 0.33899 0.34983 0.35173 0.35639 0.35894 0.36263 0.36697 0.36870 0.38076 0.38427 0.39132 0.39620 0.40141 0.40438 0.40883 0.41083 0.41602 0.42138 0.42330 0.43528 0.45995 0.46472 0.47437 0.48792 0.49676 0.50619 0.51389 0.52004 0.52723 0.55080 0.55527 0.56995 0.57518 0.58987 0.59329 0.60724 0.61400 0.61973 0.62819 0.64734 0.66423 0.68452 0.69155 0.70674 0.72366 0.73635 0.73891 0.76555 0.82247 0.83537 0.84600 0.85821 0.86355 0.87661 0.88398 0.90956 0.91638 0.92740 0.94382 0.95554 0.96371 0.97296 0.99353 1.00344 1.01396 1.03433 1.05409 1.06383 1.07661 1.08934 1.09497 1.12333 1.13812 1.14691 1.17272 1.19840 1.23071 1.23510 1.27410 1.29304 1.32167 1.38339 1.44068 1.45897 1.49412 1.67785 1.72164 22.23826 22.30151 22.45522 22.52990 22.53990 22.54661 22.55348 22.58195 22.60739 22.61491 22.64381 22.66568 22.67513 22.68299 22.72963 22.76550 22.76788 31.51266 41.53861 41.56829 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.143196 -0.190154 -0.515278 0.275416 0.396262 0.276685 0.487490 -0.548050 -0.359815 -0.186557 -0.372995 0.037295 -0.511197 0.471670 -0.250028 -0.457520 -0.233540 -0.445892 -0.184821 -0.810075 0.307085 0.286800 0.211399 0.293171 0.279191 0.237375 0.234189 0.244376 0.239057 0.230090 0.224997 0.241204 0.235369 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C C C C C C C C C C -0.143196 -0.190154 -0.208193 0.275416 0.396262 0.276685 0.487490 -0.261251 -0.148416 -0.186557 -0.079824 0.037295 -0.232006 0.471670 -0.012653 -0.223331 0.010836 -0.206834 0.045269 -0.108506 0.00000 1.44855825e+00 -3.29413619e+00 4.47703232e-01 3.33361766e+02 -1.28493356e+01 2.37963501e+02 -7.57196747e+00 4.03827700e+00 1.00562637e+02 -9.8639 -2.7643 0.0005 0.0006 0.0008 6.0132 11.4413 33.7307 35.8474 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 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 -5.3787 33.7261 35.8023 50.9994 69.0055 110.7941 158.9517 184.0759 196.8664 214.1671 233.7850 277.2237 308.1905 346.4610 373.0889 393.5459 409.9130 437.4779 450.3423 456.4405 503.8731 514.5131 529.9173 546.7239 571.3257 597.9501 631.0755 641.9891 684.2165 692.7228 706.3363 719.4407 747.1067 777.0114 789.4266 821.0464 836.8020 870.9557 889.0917 899.8853 927.9761 931.1498 953.5307 973.6592 976.7510 987.7421 1009.6553 1013.6164 1045.4706 1050.6931 1078.3788 1100.8257 1128.4139 1177.2419 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