Gaussian 09 GINC-KIMIK2064 CBGUSER 000035235 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.13929999999988 0 1 AuxInfo=1/0/N:15,16,17,8,9,10,11,14,12,13,3,4,7,6,5,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:36OONNN2N2N2CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s1s8;s2s9;s3s5s7;s4s5s6;s6s7;s14;s1;s2;s8;s8;s9;s9;s3;s4;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31784.inp" -scrdir="/scratch/" chk=000035235.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035235 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 14 15 15 15 16 16 16 17 17 17 10 16 11 17 8 12 22 9 13 23 12 13 13 14 12 14 10 18 19 11 20 21 24 25 26 27 15 28 29 30 31 32 33 34 35 36 1.422 1.4208 1.422 1.4208 1.4444 1.3854 1.0137 1.4294 1.4118 1.0136 1.3551 1.3428 1.3427 1.3428 1.355 1.3428 1.5193 1.0959 1.0963 1.5193 1.0966 1.0959 1.0961 1.0969 1.0968 1.0962 1.4909 1.0945 1.0945 1.0939 1.0933 1.0944 1.0944 1.0933 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 11 8 8 12 9 9 13 12 13 12 3 3 3 10 10 18 4 4 4 11 11 20 1 1 1 8 8 24 2 2 2 9 9 26 3 3 5 4 4 5 6 6 7 14 14 14 28 28 29 1 1 1 31 31 32 2 2 2 34 34 35 1 2 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 12 22 22 13 23 23 13 14 14 10 18 19 18 19 19 11 20 21 20 21 21 8 24 25 24 25 25 9 26 27 26 27 27 5 7 7 5 6 6 7 15 15 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 111.5126 111.508 123.6872 119.5048 116.8064 122.8502 120.6323 116.5164 114.3678 113.3652 114.3681 110.0016 110.3207 109.2501 109.3007 109.3652 108.5767 110.0036 109.5408 110.6074 109.1571 109.0765 108.4214 109.4575 109.4924 109.474 109.4296 110.2369 108.7339 109.4486 109.4828 109.4779 110.2705 109.4272 108.717 117.6975 117.6795 124.6229 116.6791 116.6826 126.6382 126.6377 116.6829 116.6793 110.7899 110.8314 109.7255 108.0335 108.7063 108.691 108.3471 110.5311 110.5411 108.5884 108.6024 110.1658 108.3545 110.5338 110.542 108.5832 108.5953 110.167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 10 10 10 17 17 17 11 11 11 12 12 12 22 22 22 8 8 22 22 13 13 13 23 23 23 9 9 23 23 13 13 12 12 14 14 13 13 14 14 12 12 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 6 6 6 7 7 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 16 16 16 11 11 11 17 17 17 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 13 13 13 13 12 12 13 13 13 13 14 14 12 12 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 8 24 25 31 32 33 9 26 27 34 35 36 10 18 19 10 18 19 5 7 5 7 11 20 21 11 20 21 5 6 5 6 3 7 4 6 4 5 7 15 3 5 6 15 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 28 29 30 28 29 30 -179.7274 -59.7739 59.3395 179.9516 -61.179 61.0594 -179.7208 59.3048 -59.7845 179.9493 -61.1816 61.0606 -178.5943 -57.9383 61.347 1.8841 122.5401 -118.1746 0.0937 -179.9977 179.6272 -0.4641 -178.5951 61.4196 -58.0325 1.8194 -118.1659 122.382 -0.0715 -179.992 179.53 -0.3905 179.9133 0.0116 -179.9267 -0.0152 179.9284 0.0169 -0.0158 -179.9236 -179.9124 -0.0107 0.0131 179.921 -61.5359 178.4721 58.9333 177.1956 57.2036 -62.3352 58.453 -61.539 178.9221 -61.5438 58.9516 178.4888 58.6739 179.1693 -61.2935 176.975 -62.5296 57.0076 -149.305 -29.3876 90.6574 30.7777 150.6951 -89.2599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8318 LenP2D= 26319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.39D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00367 0.00511 0.00592 0.00887 0.01092 0.01301 0.01401 0.01406 0.01416 0.01417 0.01543 0.01885 0.02136 0.02300 0.02413 0.02454 0.04165 0.04559 0.04667 0.05054 0.05546 0.05594 0.05611 0.05663 0.05793 0.05910 0.07319 0.07577 0.09263 0.09349 0.10043 0.10061 0.10590 0.10591 0.11016 0.11041 0.12456 0.12713 0.13457 0.13510 0.14604 0.15811 0.15988 0.16000 0.16000 0.16001 0.16004 0.16020 0.16044 0.16257 0.16507 0.20736 0.21820 0.21985 0.21992 0.22052 0.23178 0.24781 0.24844 0.24999 0.25002 0.25016 0.25153 0.26251 0.26700 0.30393 0.30666 0.33887 0.33970 0.34033 0.34057 0.34091 0.34111 0.34140 0.34190 0.34283 0.34303 0.34313 0.34315 0.34318 0.34323 0.34408 0.34429 0.34444 0.35410 0.38493 0.39761 0.41515 0.42161 0.42184 0.42344 0.45372 0.45415 0.45661 0.50432 0.50593 0.51839 0.53898 0.55569 0.56483 0.58065 RFO step: Lambda=-1.07544804D-07. 1 2 0.00121509 0.00000098 0.00000149 0.00000143 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.77758 2.76122 2.77770 2.76134 2.76393 2.58864 1.93160 2.76417 2.58825 1.93167 2.59203 2.59191 2.61741 2.58299 2.61688 2.58325 2.89284 2.08342 2.09521 2.89259 2.09534 2.08347 2.10230 2.10103 2.10104 2.10218 2.84920 2.08126 2.08099 2.09118 2.08095 2.09896 2.09902 2.08092 2.09895 2.09897 1.96709 1.96701 2.18365 2.06267 2.03675 2.18360 2.06176 2.03781 1.99595 2.00365 2.00380 1.93162 1.88320 1.92907 1.93446 1.89647 1.88875 1.92990 1.92974 1.88400 1.89733 1.93459 1.88803 1.85604 1.92481 1.92239 1.92595 1.93115 1.90335 1.85619 1.92205 1.92489 1.93116 1.92607 1.90333 2.07494 2.02022 2.18802 2.07499 2.02017 2.18801 2.18693 2.04834 2.04776 1.92502 1.92467 1.91707 1.93296 1.88087 1.88223 1.85628 1.94551 1.94419 1.90970 1.90841 1.89905 1.85627 1.94539 1.94414 1.90980 1.90843 1.89911 3.07413 -1.12075 0.98093 -3.13645 -1.05614 1.06872 3.07327 0.98015 -1.12134 -3.13531 -1.05496 1.06987 -2.29799 -0.17871 1.88334 0.82697 2.94625 -1.27489 -0.01228 3.12946 -3.13745 0.00428 -2.32111 1.85984 -0.20220 0.81365 -1.28859 2.93256 -0.00534 3.13134 -3.14018 -0.00350 -3.14081 0.00063 3.14097 0.00480 3.13876 -0.00811 0.00647 -3.11551 3.13941 -0.00203 -0.00183 3.12015 -1.04295 -3.13051 1.04456 -3.13170 1.06393 -1.04419 1.07823 -1.00933 -3.11744 -1.03803 1.04916 -3.12584 1.08346 -3.11254 -1.00435 -3.12674 -1.03955 1.06863 -2.63388 -0.49345 1.57866 0.52573 2.66617 -1.54491 0.00001 -0.00006 0.00000 -0.00006 0.00003 -0.00006 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 0.00003 -0.00006 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00004 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00005 0.00001 -0.00003 0.00010 0.00001 -0.00001 -0.00006 -0.00008 -0.00001 -0.00006 -0.00002 0.00005 -0.00005 0.00002 0.00005 0.00002 -0.00005 -0.00003 -0.00004 -0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00004 0.00000 -0.00003 -0.00004 0.00004 0.00004 0.00004 -0.00017 0.00012 0.00001 -0.00017 0.00015 0.00009 0.00002 0.00002 -0.00013 -0.00008 0.00012 0.00011 -0.00001 0.00000 -0.00016 0.00013 -0.00006 0.00001 0.00008 0.00000 0.00006 -0.00007 -0.00005 0.00001 -0.00002 0.00008 0.00005 -0.00002 -0.00009 -0.00003 0.00001 0.00007 0.00005 0.00002 -0.00008 0.00003 0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00008 0.00003 0.00003 0.00006 -0.00003 -0.00004 -0.00004 -0.00003 0.00007 0.00004 -0.00002 -0.00004 -0.00004 -0.00003 0.00008 0.00006 0.00007 0.00008 0.00000 -0.00002 0.00002 0.00007 0.00008 0.00006 0.00000 -0.00002 0.00004 -0.00055 -0.00055 -0.00053 -0.00011 -0.00011 -0.00009 0.00036 0.00010 -0.00008 -0.00034 -0.00058 -0.00057 -0.00061 -0.00011 -0.00011 -0.00015 0.00014 0.00037 -0.00032 -0.00009 -0.00022 0.00006 0.00010 -0.00015 -0.00008 0.00017 -0.00009 0.00001 0.00028 0.00000 0.00001 -0.00008 -0.00006 -0.00002 -0.00010 0.00006 0.00010 0.00001 -0.00001 0.00003 -0.00005 -0.00001 -0.00002 0.00006 0.00006 0.00005 0.00013 0.00012 0.00011 0.00019 -0.00001 -0.00010 -0.00005 0.00008 -0.00001 0.00004 0.00001 -0.00007 0.00000 -0.00007 0.00008 -0.00013 -0.00002 0.00002 -0.00005 -0.00003 0.00002 -0.00002 -0.00010 0.00001 -0.00005 -0.00001 0.00002 0.00005 0.00001 0.00009 -0.00001 0.00004 -0.00002 0.00005 0.00004 -0.00001 -0.00005 0.00002 0.00001 -0.00001 0.00002 0.00004 0.00003 0.00003 0.00004 0.00004 -0.00002 0.00000 -0.00007 -0.00004 0.00012 -0.00003 0.00010 -0.00007 -0.00002 0.00006 0.00006 -0.00013 0.00017 -0.00012 0.00004 -0.00001 0.00004 0.00009 -0.00014 0.00004 -0.00013 0.00000 0.00014 -0.00019 0.00009 0.00004 0.00004 0.00000 0.00001 -0.00018 0.00004 0.00009 -0.00002 0.00003 0.00004 -0.00004 0.00006 -0.00001 -0.00001 0.00000 0.00001 -0.00009 0.00004 0.00003 -0.00006 -0.00004 0.00012 -0.00003 0.00000 0.00001 -0.00001 0.00005 0.00005 -0.00002 -0.00003 -0.00005 0.00000 0.00004 0.00005 -0.00003 -0.00002 -0.00005 0.00056 0.00055 0.00065 -0.00013 -0.00012 -0.00011 0.00061 0.00071 0.00058 -0.00024 -0.00025 -0.00025 -0.00189 -0.00180 -0.00172 -0.00140 -0.00131 -0.00122 0.00071 0.00015 0.00022 -0.00034 0.00121 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0.00002 0.00002 -0.00004 -0.00010 0.00005 0.00003 -0.00005 -0.00004 0.00013 -0.00011 0.00003 0.00004 0.00005 0.00002 0.00001 -0.00005 -0.00006 0.00002 0.00005 0.00002 0.00002 -0.00006 -0.00005 0.00003 0.00062 0.00062 0.00073 -0.00012 -0.00014 -0.00009 0.00067 0.00079 0.00064 -0.00024 -0.00027 -0.00021 -0.00245 -0.00235 -0.00225 -0.00150 -0.00141 -0.00131 0.00106 0.00025 0.00014 -0.00067 0.00063 0.00083 0.00067 -0.00009 0.00011 -0.00004 -0.00077 0.00023 -0.00006 0.00093 -0.00077 0.00013 0.00082 -0.00028 -0.00054 0.00053 -0.00067 0.00049 0.00063 -0.00025 0.00054 -0.00061 0.00088 0.00090 0.00077 0.00084 0.00086 0.00073 0.00070 0.00072 0.00059 0.00037 0.00029 0.00042 0.00024 0.00016 0.00029 0.00039 0.00031 0.00044 -0.00026 -0.00045 -0.00034 0.00081 0.00061 0.00072 2.77760 2.76116 2.77771 2.76128 2.76398 2.58856 1.93158 2.76415 2.58829 1.93164 2.59205 2.59183 2.61722 2.58299 2.61678 2.58322 2.89290 2.08342 2.09524 2.89273 2.09535 2.08346 2.10226 2.10103 2.10105 2.10215 2.84916 2.08127 2.08100 2.09115 2.08097 2.09897 2.09902 2.08095 2.09895 2.09897 1.96711 1.96705 2.18362 2.06247 2.03699 2.18359 2.06169 2.03789 1.99602 2.00374 2.00388 1.93136 1.88329 1.92907 1.93462 1.89646 1.88879 1.92983 1.92974 1.88398 1.89721 1.93467 1.88817 1.85592 1.92483 1.92237 1.92601 1.93112 1.90343 1.85606 1.92206 1.92490 1.93111 1.92611 1.90344 2.07495 2.02031 2.18793 2.07502 2.02020 2.18796 2.18683 2.04839 2.04779 1.92497 1.92463 1.91720 1.93285 1.88090 1.88228 1.85634 1.94553 1.94421 1.90965 1.90836 1.89907 1.85632 1.94541 1.94416 1.90974 1.90838 1.89914 3.07475 -1.12013 0.98166 -3.13657 -1.05628 1.06863 3.07394 0.98094 -1.12069 -3.13555 -1.05523 1.06966 -2.30043 -0.18106 1.88109 0.82546 2.94484 -1.27620 -0.01121 3.12970 -3.13732 0.00360 -2.32048 1.86067 -0.20153 0.81357 -1.28847 2.93252 -0.00610 3.13157 -3.14024 -0.00257 -3.14158 0.00076 -3.14140 0.00453 3.13822 -0.00758 0.00580 -3.11502 3.14004 -0.00228 -0.00129 3.11953 -1.04207 -3.12961 1.04533 -3.13086 1.06479 -1.04345 1.07894 -1.00860 -3.11685 -1.03766 1.04945 -3.12543 1.08370 -3.11238 -1.00407 -3.12636 -1.03925 1.06907 -2.63414 -0.49390 1.57831 0.52654 2.66678 -1.54419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000017 0.005364 0.001215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.615807e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 14 15 15 15 16 16 16 17 17 17 10 16 11 17 8 12 22 9 13 23 12 13 13 14 12 14 10 18 19 11 20 21 24 25 26 27 15 28 29 30 31 32 33 34 35 36 1.4698 1.4612 1.4699 1.4612 1.4626 1.3699 1.0222 1.4627 1.3696 1.0222 1.3716 1.3716 1.3851 1.3669 1.3848 1.367 1.5308 1.1025 1.1087 1.5307 1.1088 1.1025 1.1125 1.1118 1.1118 1.1124 1.5077 1.1014 1.1012 1.1066 1.1012 1.1107 1.1108 1.1012 1.1107 1.1107 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 11 8 8 12 9 9 13 12 13 12 3 3 3 10 10 18 4 4 4 11 11 20 1 1 1 8 8 24 2 2 2 9 9 26 3 3 5 4 4 5 6 6 7 14 14 14 28 28 29 1 1 1 31 31 32 2 2 2 34 34 35 1 2 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 12 22 22 13 23 23 13 14 14 10 18 19 18 19 19 11 20 21 20 21 21 8 24 25 24 25 25 9 26 27 26 27 27 5 7 7 5 6 6 7 15 15 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 112.706 112.7014 125.1142 118.1825 116.6969 125.1111 118.1301 116.7577 114.3594 114.8006 114.809 110.6737 107.8994 110.5277 110.8364 108.6599 108.2172 110.5751 110.5661 107.9453 108.7088 110.8439 108.1761 106.3435 110.2835 110.1449 110.349 110.6467 109.0537 106.3519 110.1251 110.2882 110.6474 110.356 109.0528 118.8855 115.7503 125.3642 118.8884 115.7474 125.3635 125.3018 117.3611 117.3282 110.2953 110.2755 109.8402 110.7507 107.766 107.844 106.3572 111.4698 111.394 109.418 109.3441 108.8075 106.3564 111.4628 111.3911 109.4237 109.3452 108.8113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 10 10 10 17 17 17 11 11 11 12 12 12 22 22 22 8 8 22 22 13 13 13 23 23 23 9 9 23 23 13 13 12 12 14 14 13 13 14 14 12 12 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 6 6 6 7 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 10 10 10 16 16 16 11 11 11 17 17 17 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 13 13 13 13 12 12 13 13 13 13 14 14 12 12 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 8 24 25 31 32 33 9 26 27 34 35 36 10 18 19 10 18 19 5 7 5 7 11 20 21 11 20 21 5 6 5 6 3 7 4 6 4 5 7 15 3 5 6 15 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 28 29 30 28 29 176.1348 -64.2142 56.203 -179.7051 -60.5123 61.2334 176.0852 56.1584 -64.2478 -179.6403 -60.4448 61.2989 -131.6649 -10.2391 107.9076 47.3818 168.8077 -73.0457 -0.7034 179.3046 -179.7629 0.2451 -132.9896 106.5611 -11.5852 46.6188 -73.8306 168.0231 -0.3058 179.4126 -179.9191 -0.2006 -179.955 0.0362 -180.0357 0.2753 179.8376 -0.4647 0.3704 -178.5053 179.875 -0.1165 -0.1048 178.7713 -59.7567 -179.3651 59.8489 -179.4331 60.9585 -59.8275 61.7782 -57.8302 -178.6162 -59.4748 60.1125 -179.0976 62.0776 -178.3352 -57.5452 -179.1492 -59.5619 61.228 -150.9105 -28.2726 90.4504 30.1223 152.7602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.13929999999988 AuxInfo=1/0/N:15,16,17,8,9,10,11,14,12,13,3,4,7,6,5,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:36OONNN2N2N2CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s1s8;s2s9;s3s5s7;s4s5s6;s6s7;s14;s1;s2;s8;s8;s9;s9;s3;s4;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.370610 0.000000 2.844318 7.112264 0.000000 7.131872 2.836312 4.689867 0.000000 4.887650 4.871318 2.345352 2.344947 0.000000 6.798345 4.930143 4.093133 2.344940 2.399584 0.000000 4.932660 6.787666 2.345073 4.092960 2.399704 2.399636 0.000000 2.401949 7.064410 1.444369 4.995419 2.816373 5.039753 3.701089 0.000000 7.066287 2.401895 4.970394 1.429377 2.790094 3.680698 5.014220 4.854070 0.000000 1.421955 8.514204 2.428070 6.514296 4.307107 6.425649 4.753127 1.519265 6.327168 0.000000 8.511967 1.422035 6.489361 2.416002 4.284382 4.743297 6.407733 6.320402 1.519280 7.763362 0.000000 4.152209 6.159586 1.385407 3.558022 1.355054 2.707728 1.354987 2.495063 4.144418 3.758158 5.632125 0.000000 6.158221 4.168843 3.538308 1.411829 1.342799 1.342738 2.681131 4.157675 2.495140 5.639677 3.768448 2.267324 0.000000 6.191689 6.186558 3.538125 3.537973 2.681106 1.342802 1.342799 4.762196 4.739013 5.965314 5.952526 2.267272 2.244147 0.000000 7.252298 7.250963 4.758243 4.758157 4.172014 2.413281 2.413232 6.090889 6.069425 7.160809 7.151822 3.632924 3.613044 1.490908 0.000000 1.420802 10.713130 4.154143 8.536362 6.281065 8.163729 6.179872 3.685660 8.428891 2.349970 9.858937 5.497234 7.557750 7.479327 8.445947 0.000000 10.710376 1.420837 8.515992 4.147030 6.264926 6.182359 8.156539 8.422699 3.685632 9.856873 2.350001 7.560602 5.516478 7.479498 8.452291 12.045814 0.000000 3.344262 6.473186 2.094393 4.729221 2.786432 5.070027 4.062754 1.095866 4.440045 2.147016 5.854231 2.802282 4.069528 4.973535 6.355351 4.486875 7.820163 0.000000 2.639931 6.828631 2.081424 4.773541 2.818331 5.090513 4.058358 1.096345 4.495204 2.148198 5.900396 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185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13229 0.85948 0.94009 0.88846 0.98333 1.29602 1.17138 0.16057 0.45167 0.37048 1.13229 0.85948 0.94015 0.88840 0.98413 1.29576 1.17069 0.16101 0.45162 0.36995 1.15908 0.83122 0.82217 0.69529 0.98039 0.96280 1.19099 0.15237 0.06889 0.46273 1.15909 0.83122 0.82107 0.69969 0.97253 0.96143 1.19517 0.16330 0.06446 0.47003 1.15955 0.83048 0.87469 0.70474 0.91824 1.14132 0.93953 -0.09423 0.28732 0.32422 1.15965 0.83037 0.88384 0.70744 1.08258 0.97302 0.92356 0.20666 -0.01407 0.30729 1.15964 0.83039 0.88213 0.71030 1.08343 0.96900 0.92353 0.21038 -0.00696 0.31057 1.17424 0.81424 0.73620 0.59890 0.91309 0.78337 0.97373 0.07567 0.05396 0.21319 1.17422 0.81424 0.73609 0.59411 0.91262 0.79258 0.97192 0.07564 0.05208 0.21379 1.17434 0.81414 0.74492 0.60398 0.85384 0.93922 0.82875 0.04625 0.20995 0.10853 1.17434 0.81414 0.74480 0.60404 0.85446 0.93936 0.82722 0.04797 0.21067 0.10876 1.17436 0.81428 0.78392 0.21208 0.87698 0.89679 0.78694 0.08049 0.15481 0.18938 1.17436 0.81426 0.78369 0.21319 0.87427 0.89952 0.78813 0.08001 0.15471 0.18873 1.17444 0.81411 0.78606 0.30005 0.86747 0.94516 0.73584 0.18743 -0.04987 0.20676 1.17415 0.81426 0.72958 0.68694 0.95153 0.87361 0.93247 0.22181 0.15717 0.21834 1.17430 0.81432 0.75115 0.64292 0.74524 0.94965 0.97069 0.06468 0.18394 0.20926 1.17430 0.81432 0.75115 0.64239 0.74734 0.94771 0.97041 0.06591 0.18304 0.20950 0.51472 0.26320 0.51423 0.24433 0.51470 0.24770 0.51525 0.26600 0.49231 0.17299 0.49263 0.17564 0.52109 0.27382 0.52076 0.28173 0.52092 0.28255 0.52138 0.27535 0.51043 0.25015 0.51056 0.25024 0.51012 0.25113 0.51727 0.24252 0.51953 0.27851 0.51947 0.27793 0.51740 0.24315 0.51962 0.27889 0.51956 0.27851 0.3126 4.2204 -0.0711 4.2325 -69.4188 -95.5617 -103.4331 0.3997 -10.8548 0.0610 20.0524 -6.0905 -13.9619 0.3997 -10.8548 0.0610 5.4533 -2.4069 -0.8121 0.4360 83.5493 0.4847 0.0072 -7.4600 -0.4522 -12.7365 -5258.3648 -2191.3528 -217.4774 4.2936 -61.7568 3.4262 0.6276 19.8347 3.2628 -1384.2722 -1177.0744 -421.0739 -4.3776 0.5753 1.8382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.13929999999988 AuxInfo=1/0/N:15,16,17,8,9,10,11,14,12,13,3,4,7,6,5,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:36OONNN2N2N2CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s1s8;s2s9;s3s5s7;s4s5s6;s6s7;s14;s1;s2;s8;s8;s9;s9;s3;s4;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.735039 0.000000 2.823679 7.309756 0.000000 7.304409 2.819077 4.717562 0.000000 4.988330 4.991118 2.360762 2.360560 0.000000 6.874054 4.883622 4.110868 2.332922 2.449211 0.000000 4.886994 6.875265 2.332899 4.110559 2.449032 2.428274 0.000000 2.402109 7.391550 1.462609 5.102368 2.873784 5.117087 3.726016 0.000000 7.384008 2.402186 5.102305 1.462736 2.873583 3.726199 5.116810 5.065038 0.000000 1.469831 8.581417 2.462432 6.288602 4.110674 6.249685 4.669955 1.530822 6.191656 0.000000 8.593606 1.469895 6.303048 2.460963 4.121544 4.673498 6.259777 6.208046 1.530692 7.431439 0.000000 4.160874 6.287519 1.369851 3.570881 1.371646 2.741586 1.384795 2.514088 4.242213 3.637371 5.452419 0.000000 6.284072 4.159984 3.571043 1.369644 1.371577 1.385071 2.741481 4.242336 2.513985 5.439922 3.643355 2.305335 0.000000 6.208075 6.206973 3.555889 3.555666 2.754965 1.366857 1.366997 4.830245 4.830158 5.852053 5.859299 2.318390 2.318398 0.000000 7.238138 7.242118 4.789313 4.789563 4.262502 2.456801 2.456490 6.164550 6.164973 7.077958 7.093266 3.702914 3.703222 1.507730 0.000000 1.461173 10.953458 4.154597 8.518574 6.252077 8.062043 6.042016 3.741684 8.570293 2.439968 9.840679 5.425252 7.513978 7.349069 8.275899 0.000000 10.966196 1.461238 8.532235 4.150158 6.260299 6.040783 8.069457 8.587103 3.741696 9.838702 2.440011 7.524426 5.427586 7.352483 8.290062 12.228074 0.000000 3.378930 6.473178 2.084692 4.354276 2.395439 4.818948 3.961759 1.102500 4.112603 2.181646 5.272197 2.597610 3.726778 4.830097 6.274367 4.595379 7.686073 0.000000 2.641534 7.740771 2.122691 5.636463 3.499140 5.705239 4.304237 1.108738 5.519027 2.158427 6.459175 3.164718 4.830970 5.411827 6.715334 4.030193 8.815353 1.791393 0.000000 7.708874 2.644964 5.620566 2.123333 3.485916 4.299647 5.693218 5.501436 1.108804 6.420059 2.158998 4.816638 3.156871 5.403024 6.699759 8.771340 4.033298 4.487934 6.084243 0.000000 6.473853 3.379048 4.359069 2.085410 2.400079 3.963921 4.822405 4.117931 1.102524 5.265931 2.181644 3.731293 2.600415 4.832958 6.279100 7.680626 4.595307 3.131963 4.506683 1.791002 0.000000 2.511925 8.240003 1.022158 5.585627 3.267745 4.641387 2.453557 2.143868 6.080429 2.700889 7.272814 2.044368 4.349189 3.810282 4.800259 3.754596 9.451415 2.997431 2.606247 6.595872 5.370158 0.000000 8.234864 2.501213 5.586188 1.022197 3.268010 2.454483 4.641974 6.080806 2.143453 7.257926 2.693521 4.349674 2.044862 3.811016 4.801702 9.437051 3.742305 5.365565 6.612635 2.611045 2.996838 6.392609 0.000000 2.128793 8.868523 3.426320 6.819871 4.796853 7.085133 5.682050 2.182995 6.491613 1.112491 7.641875 4.546384 6.136864 6.814844 8.100726 2.745196 10.079450 2.538024 2.487682 6.658075 5.500406 3.746634 7.820704 0.000000 2.126534 8.505323 2.733974 6.144986 4.095023 6.062068 4.596906 2.186278 6.114172 1.111816 7.480046 3.661181 5.310804 5.687360 6.867843 2.679899 9.842648 2.534923 3.091683 6.185392 5.307482 2.981231 7.067504 1.811449 0.000000 8.537803 2.126346 6.173024 2.734199 4.116697 4.607240 6.084162 6.144330 2.186179 7.497670 1.111824 5.336209 3.675126 5.704832 6.901679 9.866978 2.679265 5.322916 6.239048 3.092068 2.533251 7.097068 2.973447 7.745575 7.681411 0.000000 8.882536 2.128859 6.836367 3.425269 4.808433 5.685681 7.096127 6.510870 2.182922 7.644287 1.112428 6.150510 4.552267 6.822389 8.115064 10.082786 2.745525 5.509787 6.700774 2.486578 2.539846 7.837835 3.739919 7.694748 7.730270 1.811393 0.000000 7.060884 8.112433 4.810680 5.624253 4.763658 3.327516 2.590098 6.248614 6.938435 7.120738 7.847794 3.947039 4.441713 2.153642 1.101353 8.076627 9.122518 6.537304 6.692510 7.543477 6.924121 4.613676 5.726786 8.175956 7.010123 7.553930 8.846162 0.000000 8.200603 6.954700 5.629331 4.804123 4.763298 2.582625 3.332779 6.944060 6.241719 7.969330 6.978532 4.444577 3.943097 2.153287 1.101213 9.294592 7.870705 6.952383 7.436867 6.815221 6.505463 5.733018 4.605116 8.952410 7.789075 6.737404 8.053191 1.812474 0.000000 7.470288 7.689373 5.207087 5.220882 4.741418 2.980727 2.966045 6.570825 6.586101 7.300415 7.629245 4.178617 4.187185 2.151829 1.106604 8.364527 8.810727 6.669529 7.251307 6.959673 6.748629 5.173870 5.194794 8.342951 6.930580 7.577513 8.632200 1.783623 1.784395 0.000000 2.062506 11.753264 4.678741 9.249664 6.928376 8.586641 6.398531 4.463320 9.398518 3.359998 10.642327 5.957428 8.161060 7.739969 8.529909 1.101191 13.005278 5.424317 4.606130 9.670542 8.513866 4.074834 10.143527 3.719834 3.672613 10.589266 10.933740 8.192673 9.565935 8.635329 0.000000 2.134658 10.937131 4.336243 8.447242 6.270970 7.931155 5.984737 4.090365 8.559641 2.730697 9.923019 5.456356 7.446710 7.220329 8.086986 1.110722 12.274336 4.819805 4.629386 8.651093 7.756498 3.958539 9.322664 3.157594 2.494268 10.048028 10.199842 7.960320 9.133337 8.031999 1.805434 0.000000 2.133747 11.286391 4.856930 9.011551 6.809587 8.801608 6.912725 4.135893 8.890544 2.735206 10.111003 6.144575 8.118641 8.200035 9.218041 1.110754 12.535289 4.866541 4.309659 9.041477 7.946832 4.613176 9.968724 2.571595 3.064890 10.171291 10.234292 9.066780 10.210161 9.328574 1.804636 1.806368 0.000000 11.756950 2.062541 9.256796 4.673036 6.931532 6.392646 8.587570 9.409008 4.463383 10.632023 3.360037 8.165232 5.955566 7.737281 8.534772 12.994661 1.101175 8.514757 9.708491 4.610337 5.424290 10.150630 4.062192 10.922364 10.555567 3.671780 3.720374 9.426171 8.023922 8.977942 13.772670 12.973721 13.342741 0.000000 10.964030 2.134627 8.469345 4.332328 6.285085 5.988017 7.946595 8.584742 4.089607 9.932728 2.730080 7.465075 5.463200 7.230892 8.116134 12.290581 1.110718 7.766794 8.703760 4.631514 4.817838 9.346689 3.945793 10.208282 10.035584 2.492827 3.157127 8.863655 7.638472 8.752672 13.001709 12.412856 12.630265 1.805482 0.000000 11.302270 2.133748 9.028243 4.853391 6.819754 6.912689 8.811089 8.910942 4.136354 10.112250 2.735682 8.131423 6.148105 8.204928 9.232791 12.538040 1.110727 7.955576 9.090000 4.312041 4.867974 9.986362 4.601876 10.234213 10.149822 3.064887 2.572481 10.047829 8.875576 9.751313 13.356072 12.616468 12.752169 1.804613 1.806386 0.000000 0.6277853 0.1850133 0.1463784 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= 198 198 198 198 198 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 9870 NPrTT= 49869 LenC2= 8313 LenP2D= 26256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.82D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 198 198 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -815.289861908516 -815.402906723903 -0.113044815387 -815.580622267886 -0.177715543983 -815.588610671395 -0.007988403509 -815.593602088061 -0.004991416666 -815.594325408154 -0.000723320094 -815.594385161782 -0.000059753628 -815.594390006057 -0.000004844275 -815.594284875386 0.000105130671 -815.594284791102 0.000000084284 -815.594285155838 -0.000000364736 -815.594285227423 -0.000000071586 -815.594285237173 -0.000000009750 -815.594285237753 -0.000000000580 -815.594285237793 -0.000000000040 -815.594285237803 -0.000000000010 -815.594285238 16 8.129373767625e+02 -4.307979436376e+03 1.477832930974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23004312e-01 1.66042433e+00 -2.79739396e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008271467 -0.016585310 0.022201896 0.007702183 -0.016584822 -0.022284232 -0.016564867 -0.019305664 -0.002956336 0.031801818 -0.035301703 0.001102218 0.009082210 0.021015275 -0.000581693 -0.014961928 -0.014863814 0.002165263 0.019068037 -0.006631954 -0.002887359 0.003908277 0.002913500 0.004291444 -0.006241505 0.010815421 -0.004010925 -0.012653998 0.004272520 -0.006838876 0.012568163 0.005065861 0.006864228 0.024586245 0.024701657 -0.004453457 -0.052310165 0.040849431 0.006334698 0.001410003 -0.029264939 0.002808659 0.001060493 -0.007694414 0.005847628 0.012654954 -0.000734302 0.004873076 -0.012338055 -0.000681848 -0.005002760 -0.005242862 0.004351190 -0.003491657 -0.003507766 0.005331996 0.004296425 0.003690859 0.005803721 -0.004439695 0.005474179 0.004789571 0.003745365 0.004585302 -0.004837468 0.002939103 -0.004443173 -0.004288293 -0.002945522 -0.001580029 0.011192231 -0.003544516 0.002770618 -0.002290866 -0.012360385 -0.002827893 -0.002430344 0.012381504 0.001512535 0.011201058 0.003530313 0.005838791 -0.000777228 -0.001309525 -0.005952138 -0.000611440 0.000252576 -0.000779566 -0.004262824 -0.006593657 0.001528103 -0.002596273 0.004769688 0.006998836 -0.001327775 -0.010166158 0.004189630 0.011237461 -0.002242202 -0.001571275 -0.002587146 -0.004809534 -0.007089104 -0.001271991 0.010232719 -0.004095444 0.011389525 0.002281686 0.052310165 0.011948792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -815.616250715849 -815.616291495914 -0.000040780064 -815.616319263600 -0.000027767686 -815.616315486667 0.000003776932 -815.616320137477 -0.000004650810 -815.616320233555 -0.000000096077 -815.616320243599 -0.000000010044 -815.616320246826 -0.000000003227 -815.616320246948 -0.000000000122 -815.616320247000 -0.000000000052 -815.616320247 10 8.118620226173e+02 -4.287290498838e+03 1.468284110888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.768735 -18.768500 -14.012304 -14.012291 -13.981341 -13.974078 -13.973996 -9.992617 -9.992608 -9.960752 -9.949298 -9.949063 -9.940703 -9.940543 -9.931078 -9.930908 -9.875348 -0.937843 -0.937216 -0.928689 -0.871221 -0.841466 -0.794459 -0.776995 -0.694756 -0.690119 -0.655360 -0.618588 -0.617336 -0.587629 -0.570082 -0.556228 -0.524955 -0.501063 -0.487869 -0.448010 -0.442438 -0.438460 -0.435405 -0.418412 -0.411431 -0.407140 -0.399020 -0.396373 -0.388409 -0.373763 -0.366805 -0.352746 -0.351060 -0.342075 -0.335015 -0.331197 -0.330234 -0.325643 -0.302904 -0.287874 -0.274743 -0.272918 -0.260350 -0.211671 -0.211428 -0.196653 -0.194550 -0.191875 -0.185172 -0.038202 -0.021109 0.042401 0.042906 0.083807 0.086141 0.089960 0.092661 0.095944 0.108797 0.116227 0.116455 0.120827 0.123807 0.141783 0.145295 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22.465765 22.468954 22.485168 22.486375 22.531224 22.531773 22.609027 22.620712 22.648172 31.484983 31.498458 31.531310 31.563518 31.584323 41.507627 41.507941 29.118734 29.118732 22.045268 22.045281 22.045578 22.045551 22.045593 15.957017 15.957591 15.957182 15.959251 15.959256 15.959001 15.959000 15.957584 15.957588 15.955059 2.408070 2.468882 1.873942 1.930334 1.916182 2.069551 2.060417 1.607145 1.674020 1.529979 1.675842 1.602007 1.709925 1.613942 1.531235 1.662944 1.462053 1.544382 1.540958 1.186713 1.213045 1.566155 1.554156 1.329746 1.439390 1.216598 1.180960 1.224022 1.176214 1.182371 1.279291 1.174151 1.330042 1.136641 1.307147 1.472193 1.317038 1.386248 1.987961 2.060497 2.057219 1.467061 2.164779 2.165133 1.777846 1.927569 1.906485 1.819269 1.829495 1.966809 1.765329 1.752538 1.352369 1.691309 1.572711 1.235685 1.596144 1.503749 1.422375 1.372090 1.363257 1.464468 1.431378 1.610025 1.404020 1.314910 1.327957 1.022339 1.241889 1.083228 1.275583 1.451081 1.443802 1.328796 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80.072646 80.072951 80.075715 80.070574 80.070718 105.848376 105.848347 8.118620226173D+02 PT2976.600S Fri May 5 18:29:07 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.253775 -0.253476 -0.325929 -0.337985 -0.085870 -0.060320 -0.072423 -0.336573 -0.337277 -0.323915 -0.325753 0.029979 0.029137 0.032544 -0.759873 -0.506139 -0.506078 0.222077 0.241437 0.237607 0.218750 0.334705 0.331731 0.205092 0.197511 0.196536 0.203272 0.239416 0.239201 0.238751 0.240206 0.201957 0.202604 0.239453 0.201498 0.201925 0.00000 -13.97408 -13.97400 -9.99262 -9.99261 -9.96075 -9.94930 -9.94906 -9.94070 -9.94054 -9.93108 -9.93091 -9.87535 -0.93784 -0.93722 -0.92869 -0.87122 -0.84147 -0.79446 -0.77700 -0.69476 -0.69012 -0.65536 -0.61859 -0.61734 -0.58763 -0.57008 -0.55623 -0.52496 -0.50106 -0.48787 -0.44801 -0.44244 -0.43846 -0.43541 -0.41841 -0.41143 -0.40714 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186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76874 -18.76850 -14.01230 -14.01229 -13.98134 -13.97408 -13.97400 -9.99262 -9.99261 -9.96075 -9.94930 -9.94906 -9.94070 -9.94054 -9.93108 -9.93091 -9.87535 -0.93784 -0.93722 -0.92869 -0.87122 -0.84147 -0.79446 -0.77700 -0.69476 -0.69012 -0.65536 -0.61859 -0.61734 -0.58763 -0.57008 -0.55623 -0.52496 -0.50106 -0.48787 -0.44801 -0.44244 -0.43846 -0.43541 -0.41841 -0.41143 -0.40714 -0.39902 -0.39637 -0.38841 -0.37376 -0.36680 -0.35275 -0.35106 -0.34208 -0.33501 -0.33120 -0.33023 -0.32564 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13239 0.85942 0.94381 0.90824 0.94678 1.26930 1.19409 0.16365 0.44800 0.42542 1.13239 0.85942 0.94378 0.90831 0.94590 1.26862 1.19565 0.16332 0.44785 0.42615 1.15909 0.83123 0.82184 0.70291 0.99067 0.96360 1.17504 0.16288 0.08572 0.43637 1.15909 0.83122 0.82186 0.70282 0.99111 0.96331 1.17494 0.16299 0.08559 0.43646 1.15961 0.83048 0.87378 0.71532 0.90371 1.11890 0.94881 -0.03265 0.32597 0.31685 1.15973 0.83035 0.88341 0.73686 1.06747 0.94439 0.92941 0.23102 0.01080 0.32004 1.15973 0.83035 0.88324 0.73716 1.06593 0.94515 0.93055 0.22885 0.01186 0.32016 1.17426 0.81424 0.73150 0.63077 0.93829 0.77474 0.94179 0.11569 0.07704 0.18100 1.17426 0.81424 0.73158 0.63035 0.93693 0.77454 0.94320 0.11349 0.07624 0.18296 1.17444 0.81420 0.74734 0.60162 0.77708 0.90245 0.89846 0.01627 0.16796 0.15259 1.17444 0.81420 0.74726 0.60211 0.77918 0.90239 0.89659 0.01634 0.16806 0.15279 1.17442 0.81429 0.78452 0.21974 0.86862 0.88649 0.78142 0.07660 0.14210 0.18473 1.17442 0.81429 0.78449 0.22024 0.86866 0.88643 0.78152 0.07670 0.14126 0.18545 1.17453 0.81414 0.78675 0.32162 0.84786 0.93175 0.73056 0.17151 -0.05887 0.21026 1.17419 0.81429 0.72794 0.70318 0.94751 0.86310 0.92796 0.22269 0.15388 0.21753 1.17437 0.81436 0.74900 0.65799 0.76846 0.95328 0.90675 0.09284 0.19820 0.17623 1.17437 0.81436 0.74901 0.65805 0.76485 0.95328 0.91034 0.09065 0.19823 0.17833 0.50567 0.24804 0.51137 0.26202 0.51140 0.26219 0.50573 0.24824 0.48426 0.17481 0.48412 0.17456 0.51348 0.29301 0.51228 0.28405 0.51227 0.28401 0.51349 0.29279 0.50719 0.25462 0.50728 0.25444 0.50504 0.25984 0.51374 0.25067 0.51213 0.28219 0.51245 0.28431 0.51374 0.25060 0.51213 0.28214 0.51245 0.28419 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.291092 -0.291375 -0.329335 -0.329391 -0.160795 -0.113481 -0.112982 -0.379318 -0.377793 -0.252414 -0.253362 0.067068 0.066549 0.069895 -0.752273 -0.491486 -0.491483 0.246282 0.226604 0.226416 0.246031 0.340930 0.341318 0.193515 0.203673 0.203718 0.193714 0.238193 0.238287 0.235117 0.235585 0.205671 0.203249 0.235667 0.205735 0.203363 0.00000 -3.85322547e-03 1.72240913e+00 -3.52112455e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0098 4.3779 -0.0895 4.3789 -75.3191 -95.0912 -103.9601 -0.1808 -11.4360 0.3310 16.1377 -3.6344 -12.5033 -0.1808 -11.4360 0.3310 -2.8109 -13.5146 -1.9496 -0.1680 63.7982 -0.6153 0.6598 -9.9634 -1.5938 -14.0424 -5502.8561 -2064.2179 -232.2181 2.5314 -365.3528 2.8113 4.9152 -110.8508 3.4973 -1413.5078 -1237.0363 -408.7243 -3.2149 -57.7530 -0.6809 0 -815.6163202 7.749E-9 3.417E-5 11.9980043,-2.7020941,-9.2959102,-0.1344051,-8.5024082,0.2460666 C01 [X(C10H19N5O2)] -0.0038532 1.7224091 -0.0352112 @ 0.000047759 -0.000002509 -0.000028551 -0.000049478 0.000001093 0.000035694 -0.000019031 -0.000095526 -0.000073538 0.000011269 -0.000005575 -0.000045984 -0.000011385 0.000022641 -0.000033204 0.000011293 0.000087048 -0.000049552 -0.000005552 0.000045703 -0.000033251 -0.000022417 0.000041474 0.000023068 0.000035387 -0.000016155 -0.000000580 0.000022819 0.000009598 0.000016083 -0.000035045 0.000032290 0.000000696 0.000081514 -0.000004002 0.000097382 -0.000073418 -0.000047046 0.000076957 -0.000008972 -0.000065183 0.000080474 0.000006931 0.000029448 -0.000047028 -0.000085336 -0.000026248 0.000068695 0.000097354 -0.000025631 -0.000071245 -0.000004258 -0.000007117 -0.000010334 -0.000005512 -0.000000349 0.000014194 -0.000030804 -0.000001697 -0.000010942 0.000011745 -0.000010442 -0.000003617 0.000004406 0.000020997 -0.000007229 0.000019522 -0.000004061 -0.000005964 -0.000002304 -0.000001088 -0.000002362 -0.000002516 -0.000000168 -0.000023289 0.000002813 -0.000006111 0.000020311 0.000007287 0.000001834 0.000002281 0.000006549 0.000002759 0.000008459 -0.000007037 0.000002757 0.000001144 0.000001752 -0.000011618 0.000002820 0.000015615 -0.000002947 0.000004645 0.000009154 -0.000000494 -0.000027191 0.000016128 0.000020001 -0.000011550 -0.000017842 -0.000004490 -0.000005955 -0.000011199 -0.000001420 0.000025695 -0.000017189 0.000022234 0.000012768 222.13929999999988 AuxInfo=1/0/N:15,16,17,8,9,10,11,14,12,13,3,4,7,6,5,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:36OONNN2N2N2CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s1s8;s2s9;s3s5s7;s4s5s6;s6s7;s14;s1;s2;s8;s8;s9;s9;s3;s4;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000035235 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H19N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.13929999999988 0 1 AuxInfo=1/0/N:15,16,17,8,9,10,11,14,12,13,3,4,7,6,5,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:36OONNN2N2N2CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s1s8;s2s9;s3s5s7;s4s5s6;s6s7;s14;s1;s2;s8;s8;s9;s9;s3;s4;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14903.inp" -scrdir="/scratch/" chk=000035235-Freq.chk nprocshared=8 mem=31GB #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 000035235 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000036 0.062228 0.021195 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.025673e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1191.5280296443 208 484 208 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.13929999999988 AuxInfo=1/0/N:15,16,17,8,9,10,11,14,12,13,3,4,7,6,5,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:36OONNN2N2N2CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s1s8;s2s9;s3s5s7;s4s5s6;s6s7;s14;s1;s2;s8;s8;s9;s9;s3;s4;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.735039 0.000000 2.823679 7.309756 0.000000 7.304409 2.819078 4.717561 0.000000 4.988330 4.991118 2.360761 2.360560 0.000000 6.874054 4.883622 4.110868 2.332922 2.449211 0.000000 4.886994 6.875265 2.332899 4.110559 2.449032 2.428274 0.000000 2.402109 7.391550 1.462609 5.102367 2.873784 5.117087 3.726016 0.000000 7.384008 2.402187 5.102304 1.462736 2.873583 3.726198 5.116809 5.065038 0.000000 1.469831 8.581418 2.462432 6.288601 4.110674 6.249684 4.669955 1.530822 6.191655 0.000000 8.593606 1.469895 6.303048 2.460963 4.121544 4.673499 6.259778 6.208047 1.530693 7.431439 0.000000 4.160874 6.287520 1.369850 3.570881 1.371646 2.741586 1.384795 2.514088 4.242213 3.637370 5.452420 0.000000 6.284073 4.159984 3.571043 1.369643 1.371578 1.385071 2.741481 4.242336 2.513984 5.439922 3.643356 2.305336 0.000000 6.208075 6.206973 3.555889 3.555666 2.754965 1.366858 1.366997 4.830246 4.830158 5.852053 5.859300 2.318390 2.318398 0.000000 7.238139 7.242118 4.789314 4.789563 4.262503 2.456801 2.456490 6.164550 6.164972 7.077958 7.093267 3.702915 3.703222 1.507730 0.000000 1.461173 10.953459 4.154597 8.518574 6.252077 8.062044 6.042016 3.741684 8.570293 2.439969 9.840680 5.425252 7.513978 7.349070 8.275899 0.000000 10.966196 1.461238 8.532235 4.150159 6.260299 6.040783 8.069457 8.587103 3.741696 9.838702 2.440010 7.524426 5.427586 7.352483 8.290063 12.228075 0.000000 3.378930 6.473179 2.084692 4.354276 2.395439 4.818948 3.961759 1.102500 4.112603 2.181646 5.272198 2.597610 3.726778 4.830097 6.274368 4.595379 7.686073 0.000000 2.641534 7.740772 2.122691 5.636463 3.499140 5.705239 4.304237 1.108738 5.519027 2.158426 6.459176 3.164718 4.830971 5.411828 6.715335 4.030192 8.815354 1.791392 0.000000 7.708875 2.644964 5.620566 2.123333 3.485916 4.299647 5.693218 5.501437 1.108805 6.420059 2.158997 4.816638 3.156872 5.403025 6.699760 8.771341 4.033297 4.487935 6.084243 0.000000 6.473853 3.379049 4.359068 2.085410 2.400079 3.963922 4.822405 4.117931 1.102525 5.265931 2.181645 3.731293 2.600415 4.832959 6.279101 7.680626 4.595307 3.131963 4.506683 1.791003 0.000000 2.511924 8.240004 1.022159 5.585627 3.267745 4.641388 2.453558 2.143868 6.080429 2.700888 7.272815 2.044368 4.349189 3.810283 4.800260 3.754596 9.451415 2.997430 2.606247 6.595873 5.370158 0.000000 8.234864 2.501213 5.586188 1.022198 3.268010 2.454483 4.641974 6.080806 2.143453 7.257926 2.693521 4.349675 2.044863 3.811016 4.801702 9.437052 3.742305 5.365566 6.612636 2.611046 2.996839 6.392609 0.000000 2.128793 8.868524 3.426320 6.819871 4.796853 7.085133 5.682050 2.182994 6.491613 1.112492 7.641876 4.546384 6.136865 6.814845 8.100726 2.745196 10.079450 2.538024 2.487681 6.658075 5.500406 3.746633 7.820705 0.000000 2.126534 8.505323 2.733973 6.144985 4.095023 6.062068 4.596906 2.186277 6.114171 1.111816 7.480046 3.661180 5.310804 5.687360 6.867843 2.679899 9.842648 2.534923 3.091682 6.185392 5.307481 2.981230 7.067504 1.811448 0.000000 8.537803 2.126347 6.173024 2.734198 4.116698 4.607240 6.084162 6.144330 2.186178 7.497670 1.111824 5.336209 3.675126 5.704832 6.901679 9.866978 2.679266 5.322916 6.239048 3.092068 2.533251 7.097068 2.973447 7.745575 7.681410 0.000000 8.882536 2.128860 6.836366 3.425269 4.808433 5.685682 7.096127 6.510870 2.182922 7.644287 1.112428 6.150511 4.552267 6.822389 8.115065 10.082786 2.745525 5.509788 6.700774 2.486578 2.539846 7.837835 3.739920 7.694748 7.730270 1.811394 0.000000 7.060884 8.112433 4.810680 5.624252 4.763657 3.327515 2.590098 6.248614 6.938434 7.120738 7.847794 3.947039 4.441713 2.153641 1.101352 8.076628 9.122518 6.537304 6.692510 7.543477 6.924120 4.613677 5.726786 8.175956 7.010122 7.553930 8.846162 0.000000 8.200602 6.954700 5.629330 4.804123 4.763298 2.582625 3.332779 6.944060 6.241718 7.969329 6.978532 4.444577 3.943097 2.153287 1.101213 9.294592 7.870705 6.952383 7.436867 6.815221 6.505463 5.733018 4.605115 8.952409 7.789074 6.737404 8.053191 1.812473 0.000000 7.470288 7.689373 5.207086 5.220882 4.741417 2.980727 2.966045 6.570825 6.586101 7.300414 7.629245 4.178616 4.187184 2.151828 1.106604 8.364527 8.810727 6.669529 7.251307 6.959673 6.748629 5.173870 5.194794 8.342951 6.930580 7.577513 8.632200 1.783622 1.784395 0.000000 2.062507 11.753265 4.678742 9.249664 6.928376 8.586641 6.398531 4.463320 9.398518 3.359999 10.642328 5.957428 8.161060 7.739969 8.529910 1.101192 13.005278 5.424318 4.606130 9.670543 8.513866 4.074834 10.143528 3.719835 3.672613 10.589266 10.933741 8.192673 9.565935 8.635329 0.000000 2.134658 10.937131 4.336243 8.447241 6.270969 7.931155 5.984737 4.090364 8.559641 2.730697 9.923019 5.456355 7.446710 7.220329 8.086986 1.110722 12.274336 4.819805 4.629386 8.651093 7.756498 3.958539 9.322664 3.157594 2.494269 10.048027 10.199842 7.960319 9.133337 8.031998 1.805434 0.000000 2.133747 11.286392 4.856930 9.011551 6.809587 8.801609 6.912725 4.135893 8.890545 2.735207 10.111004 6.144575 8.118642 8.200035 9.218042 1.110753 12.535290 4.866541 4.309659 9.041478 7.946832 4.613175 9.968725 2.571595 3.064890 10.171292 10.234293 9.066780 10.210161 9.328574 1.804636 1.806367 0.000000 11.756950 2.062540 9.256796 4.673037 6.931532 6.392646 8.587570 9.409009 4.463383 10.632023 3.360036 8.165233 5.955566 7.737282 8.534772 12.994662 1.101175 8.514757 9.708492 4.610337 5.424290 10.150630 4.062192 10.922364 10.555567 3.671780 3.720374 9.426171 8.023922 8.977942 13.772671 12.973720 13.342741 0.000000 10.964030 2.134627 8.469345 4.332329 6.285086 5.988018 7.946595 8.584742 4.089608 9.932727 2.730080 7.465075 5.463200 7.230893 8.116135 12.290582 1.110718 7.766794 8.703761 4.631514 4.817838 9.346689 3.945793 10.208282 10.035584 2.492827 3.157127 8.863655 7.638472 8.752673 13.001710 12.412856 12.630266 1.805482 0.000000 11.302270 2.133748 9.028243 4.853391 6.819755 6.912689 8.811089 8.910942 4.136354 10.112250 2.735681 8.131423 6.148105 8.204928 9.232791 12.538040 1.110726 7.955576 9.090000 4.312040 4.867974 9.986362 4.601876 10.234213 10.149822 3.064887 2.572482 10.047828 8.875576 9.751313 13.356072 12.616468 12.752170 1.804612 1.806385 0.000000 C10H19N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.13929999999988 AuxInfo=1/0/N:15,16,17,8,9,10,11,14,12,13,3,4,7,6,5,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(16,17)/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:36OONNN2N2N2CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s1s8;s2s9;s3s5s7;s4s5s6;s6s7;s14;s1;s2;s8;s8;s9;s9;s3;s4;s10;s10;s11;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6277853 0.1850133 0.1463784 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= 9870 NPrTT= 49869 LenC2= 8313 LenP2D= 26256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.82D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 198 198 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -815.333611273895 -815.437944871588 -0.104333597693 -815.597959017946 -0.160014146359 -815.605955265277 -0.007996247331 -815.614875905207 -0.008920639930 -815.616239701880 -0.001363796673 -815.616316791251 -0.000077089371 -815.616321522421 -0.000004731170 -815.616316115715 0.000005406706 -815.616316175578 -0.000000059863 -815.616316286750 -0.000000111172 -815.616316339848 -0.000000053098 -815.616316348872 -0.000000009024 -815.616316349289 -0.000000000417 -815.616316349361 -0.000000000072 -815.616316349338 0.000000000023 -815.616316349 16 8.118620359147e+02 -4.287290495892e+03 1.468284113984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953950. IVT= 151674 IEndB= 151674 NGot= 4160749568 MDV= 3924360179 LenX= 3924360179 LenY= 3924316474 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812939. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.29D-15 1.00D-09 XBig12= 3.32D+02 1.09D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.29D-15 1.00D-09 XBig12= 1.39D+02 2.41D+00. 108 vectors produced by pass 2 Test12= 9.29D-15 1.00D-09 XBig12= 3.31D-01 6.51D-02. 108 vectors produced by pass 3 Test12= 9.29D-15 1.00D-09 XBig12= 1.45D-04 1.33D-03. 63 vectors produced by pass 4 Test12= 9.29D-15 1.00D-09 XBig12= 1.52D-08 9.98D-06. 7 vectors produced by pass 5 Test12= 9.29D-15 1.00D-09 XBig12= 1.67D-12 1.29D-07. 1 vectors produced by pass 6 Test12= 9.29D-15 1.00D-09 XBig12= 4.17D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 503 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.379 0.229 171.723 -9.253 0.891 99.868 344.868 0.395 280.659 -35.790 1.433 166.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1388.300S Sun May 7 02:24:44 2017 -18.76873 -18.76850 -14.01230 -14.01229 -13.98134 -13.97408 -13.97399 -9.99262 -9.99261 -9.96075 -9.94930 -9.94906 -9.94070 -9.94054 -9.93108 -9.93091 -9.87535 -0.93784 -0.93722 -0.92869 -0.87122 -0.84147 -0.79446 -0.77699 -0.69476 -0.69012 -0.65536 -0.61859 -0.61734 -0.58763 -0.57008 -0.55623 -0.52496 -0.50106 -0.48787 -0.44801 -0.44244 -0.43846 -0.43541 -0.41841 -0.41143 -0.40714 -0.39902 -0.39637 -0.38841 -0.37376 -0.36680 -0.35275 -0.35106 -0.34207 -0.33501 -0.33120 -0.33023 -0.32564 -0.30290 -0.28787 -0.27474 -0.27292 -0.26035 -0.21167 -0.21143 -0.19665 -0.19455 -0.19187 -0.18517 -0.03820 -0.02111 0.04240 0.04291 0.08381 0.08614 0.08996 0.09266 0.09594 0.10880 0.11623 0.11646 0.12083 0.12381 0.14179 0.14530 0.15321 0.15804 0.15931 0.16141 0.16724 0.17060 0.17360 0.17886 0.17966 0.18491 0.19306 0.19370 0.19776 0.19983 0.20426 0.21670 0.22287 0.22786 0.23200 0.23918 0.24287 0.24434 0.26143 0.26813 0.28373 0.28826 0.29906 0.29927 0.30747 0.31051 0.31444 0.31930 0.32369 0.32854 0.33591 0.34696 0.35063 0.35891 0.37428 0.38274 0.38537 0.40307 0.40685 0.41347 0.43489 0.44123 0.44628 0.46367 0.47081 0.50673 0.51032 0.51876 0.56167 0.57064 0.59753 0.60952 0.62794 0.65866 0.66785 0.67608 0.70072 0.70833 0.71401 0.72725 0.73735 0.75765 0.79356 0.79722 0.81720 0.81867 0.84201 0.85723 0.85843 0.87146 0.87842 0.88657 0.91006 0.91224 0.93816 0.94914 0.95863 0.96642 0.97742 0.99996 1.00589 1.01431 1.06413 1.06781 1.07123 1.07959 1.09193 1.12008 1.12137 1.14094 1.15634 1.16107 1.17734 1.19300 1.20508 1.24236 1.25608 1.28845 1.29180 1.36112 1.41504 1.43657 1.50900 1.52809 1.68911 1.68947 22.42691 22.46577 22.46895 22.48517 22.48638 22.53122 22.53177 22.60903 22.62071 22.64817 31.48498 31.49846 31.53131 31.56352 31.58432 41.50763 41.50794 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.291093 -0.291378 -0.329382 -0.329429 -0.160800 -0.113495 -0.112990 -0.379283 -0.377766 -0.252425 -0.253380 0.067106 0.066580 0.069911 -0.752281 -0.491482 -0.491474 0.246273 0.226598 0.226413 0.246023 0.340933 0.341320 0.193520 0.203675 0.203724 0.193723 0.238194 0.238289 0.235118 0.235586 0.205668 0.203247 0.235667 0.205731 0.203360 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N N N C C C C C C C C C C -0.291093 -0.291378 0.011551 0.011892 -0.160800 -0.113495 -0.112990 0.093588 0.094670 0.144770 0.144067 0.067106 0.066580 0.069911 -0.040680 0.153019 0.153283 0.00000 -8.31250512e-03 -1.72239294e+00 3.47744640e-02 2.17379317e+02 2.28501426e-01 1.71722574e+02 -9.25269524e+00 8.90844229e-01 9.98683718e+01 -32.7390 -6.8040 -4.0339 -0.0006 -0.0001 0.0004 2.3508 16.1598 24.2238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.7331 16.1117 24.2187 35.0922 53.9631 72.4123 91.8326 92.6222 99.0940 112.8548 175.9180 179.3064 192.1926 196.4131 216.1061 218.4171 269.1540 272.4005 280.1396 317.1632 356.6891 443.2586 482.6753 501.0697 532.8408 547.3624 599.8388 642.0467 658.4536 675.5473 678.8140 714.0823 793.6225 797.2073 801.5469 887.0699 889.9570 897.3202 970.6609 978.2105 999.0834 1009.4572 1051.3962 1061.6579 1065.9827 1076.5275 1089.0686 1098.9682 1119.6235 1119.8725 1139.7464 1149.1928 1160.6112 1167.6752 1203.2353 1205.9393 1207.9833 1237.8178 1251.5020 1318.7026 1330.8501 1348.9295 1356.6866 1372.8498 1374.4102 1388.5275 1415.5469 1437.8753 1437.9861 1453.4216 1456.3738 1458.4840 1458.5845 1464.5546 1465.0147 1465.2097 1466.1148 1479.6651 1480.4505 1487.9296 1510.3307 1539.7623 1594.0350 2926.5663 2926.8957 2935.2051 2935.5710 2972.9424 2973.4410 2994.2770 2995.8642 2996.2032 3006.2027 3006.5085 3084.4425 3085.0150 3085.2011 3106.3071 3106.3998 3129.8342 3557.9156 3559.1734 1.0144 3.7248 4.1617 3.8647 3.5421 2.5805 2.2003 3.1786 3.2937 3.6283 6.1224 4.7588 3.0484 4.7726 1.3964 1.5071 2.2194 2.2869 2.8822 3.2278 2.5357 3.3252 4.0694 3.2666 2.8656 5.4812 3.3467 4.4388 1.9677 1.2141 1.4608 7.6067 2.6985 7.9933 2.9540 2.8859 2.2034 12.7199 2.2912 2.7495 2.9799 2.2652 1.6390 2.7256 3.3836 2.8766 1.9601 2.2698 1.4077 1.4080 1.7031 2.6069 1.6823 2.0562 1.1824 1.6897 1.9194 1.4393 1.3355 1.7735 1.6963 1.5518 1.5450 1.3986 1.4204 1.3315 2.4726 1.1536 1.1561 1.1296 1.1244 1.0516 1.0515 1.0804 1.0781 1.0784 1.0845 1.1593 1.0725 2.6348 2.5323 6.0961 6.2863 1.0444 1.0441 1.0446 1.0448 1.0789 1.0797 1.0403 1.0952 1.0947 1.1031 1.1031 1.0938 1.0938 1.0919 1.0976 1.0977 1.1019 1.0764 1.0766 0.0006 0.0006 0.0014 0.0028 0.0061 0.0080 0.0109 0.0161 0.0191 0.0272 0.1116 0.0901 0.0663 0.1085 0.0384 0.0424 0.0947 0.1000 0.1333 0.1913 0.1901 0.3849 0.5586 0.4832 0.4794 0.9676 0.7095 1.0781 0.5026 0.3265 0.3966 2.2853 1.0014 2.9931 1.1182 1.3380 1.0282 6.0343 1.2719 1.5501 1.7525 1.3600 1.0675 1.8100 2.2653 1.9642 1.3697 1.6151 1.0397 1.0404 1.3035 2.0284 1.3352 1.6518 1.0086 1.4478 1.6502 1.2993 1.2324 1.8171 1.7702 1.6637 1.6754 1.5530 1.5809 1.5125 2.9191 1.4052 1.4085 1.4059 1.4052 1.3180 1.3180 1.3654 1.3633 1.3641 1.3734 1.4955 1.3849 3.4369 3.4034 8.5155 9.4111 5.2701 5.2699 5.3027 5.3047 5.6182 5.6241 5.4952 5.7914 5.7903 5.8736 5.8749 6.1313 6.1336 6.1234 6.2402 6.2407 6.3596 8.0284 8.0352 0.0540 1.4166 0.1592 1.0884 2.1236 2.2135 7.6080 5.6082 4.5959 5.1623 4.2251 0.0597 1.3356 0.1031 5.9281 2.3795 3.3248 5.1371 4.7690 2.1541 0.6545 16.1483 12.2136 0.7413 1.9086 10.3520 3.8578 1.1504 0.8189 216.2256 25.7450 0.5937 6.3774 31.4117 2.6633 0.2417 22.4782 11.8201 10.7141 2.7837 5.1552 65.1824 10.4198 182.9748 0.5546 104.7731 2.1081 4.3284 2.7928 2.3343 0.7530 30.9277 56.6366 15.8456 0.2078 11.6449 3.0522 30.6453 100.9097 27.3055 16.4529 19.0236 90.0056 6.8904 1.3573 15.2892 141.6604 2.3581 5.3861 14.8165 97.4617 12.0326 9.8990 90.8083 15.6687 1.1542 23.5434 23.4363 8.5346 287.0666 4.4074 1405.7336 314.9600 55.5834 37.0605 128.3204 93.3407 3.6063 1.7587 15.5608 123.8032 152.7963 56.5889 58.0824 7.9654 8.9433 15.8564 31.0308 26.6077 11.8268 178.4780 9.5561 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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