Gaussian 09 GINC-KIMIK2132 CBGUSER 000077228 EM64L-G09RevD.01 9-Jun-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 220.13999999999993 0 1 AuxInfo=1/0/N:15,17,9,7,6,11,14,10,16,8,13,12,4,5,3,1,2/E:(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33O1O1O1NNCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s8;s8;s5s10;s4s12;s11s13;s9;s3s4;s16;s6;s6;s7;s7;s9;s9;s10;s11;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7226.inp" -scrdir="/scratch/" chk=000077228.chk nprocshared=8 mem=31GB #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 000077228 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 15 15 15 16 17 17 17 5 5 16 13 16 30 12 7 8 18 19 9 20 21 10 11 15 22 23 12 24 14 25 13 14 26 27 28 29 17 31 32 33 1.2531 1.2531 1.2267 1.3984 1.3992 1.0137 1.4235 1.5303 1.5073 1.0976 1.0978 1.5286 1.0973 1.0975 1.387 1.3871 1.5204 1.0962 1.0962 1.3949 1.0872 1.3948 1.0864 1.395 1.3948 1.0801 1.0946 1.0948 1.0944 1.5083 1.0937 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 16 1 1 2 7 7 7 8 8 18 6 6 6 9 9 20 6 6 10 7 7 7 15 15 22 8 8 12 8 8 14 5 5 10 4 4 12 11 11 13 9 9 9 27 27 28 3 3 4 16 16 16 31 31 32 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 30 30 2 12 12 8 18 19 18 19 19 9 20 21 20 21 21 10 11 11 15 22 23 22 23 23 12 24 24 14 25 25 10 13 13 12 14 14 13 26 26 27 28 29 28 29 29 4 17 17 31 32 33 32 33 33 128.0244 116.9029 115.0727 122.3113 118.8403 118.8484 111.7032 110.1047 110.1 109.6653 109.4151 105.6734 111.2367 109.9468 109.8102 109.5955 109.4428 106.701 119.4333 119.4302 121.1365 111.5069 109.8401 109.8807 109.2347 109.0316 107.2448 119.4305 118.8659 121.7034 119.4329 121.031 119.536 118.8519 121.1514 119.9967 121.1937 118.8043 120.002 120.0015 115.1691 124.8294 110.9865 111.0131 110.262 108.3077 108.0934 108.072 127.5456 120.792 111.6622 109.7586 109.8127 109.8409 108.9667 109.5412 108.9003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 30 30 13 13 30 30 1 1 2 2 8 8 8 18 18 18 19 19 19 7 7 18 18 19 19 6 6 6 20 20 20 21 21 21 6 6 11 11 6 6 10 10 7 7 7 22 22 22 23 23 23 8 8 24 24 8 8 25 25 5 5 10 10 4 4 12 12 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 13 13 13 13 16 16 16 16 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 12 14 12 14 3 17 3 17 10 13 10 13 9 20 21 9 20 21 9 20 21 10 11 10 11 10 11 15 22 23 15 22 23 15 22 23 12 24 12 24 14 25 14 25 27 28 29 27 28 29 27 28 29 5 13 5 13 13 26 13 26 4 14 4 14 11 26 11 26 31 32 33 31 32 33 -179.9194 0.0113 0.0768 -179.9924 0.178 179.9978 -179.8183 0.0015 0.0052 -179.9751 179.9812 0.0009 -178.5302 59.8817 -57.2269 59.3702 -62.2179 -179.3265 -56.7523 -178.3404 64.5509 -90.0009 89.946 32.3508 -147.7023 147.8272 -32.2259 178.3435 -60.4171 57.3327 -59.8638 61.3756 179.1253 56.8257 178.0651 -64.1852 179.9518 0.0957 0.0058 -179.8502 -179.9509 -0.0859 -0.0049 179.8601 60.1656 -60.3487 179.9133 -61.4255 178.0602 58.3221 -178.3293 61.1563 -58.5817 -179.987 -0.0065 -0.1351 179.8454 0.0046 179.9406 -179.8625 0.0735 -0.0838 179.9863 179.9362 0.0063 -179.9369 0.1337 -0.0053 -179.9347 118.5021 -1.2662 -121.0038 -61.3316 178.9002 59.1626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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= 9045 NPrTT= 46158 LenC2= 7844 LenP2D= 25475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.24D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00277 0.00346 0.00467 0.00636 0.01418 0.01554 0.01642 0.01697 0.01836 0.01994 0.02014 0.02056 0.02164 0.02174 0.02214 0.02262 0.03458 0.03564 0.03583 0.04094 0.04211 0.04806 0.04834 0.05264 0.05556 0.05588 0.07158 0.07429 0.08095 0.08395 0.08636 0.09093 0.12086 0.12226 0.12423 0.13009 0.14484 0.15502 0.15651 0.15708 0.15949 0.15977 0.16046 0.16095 0.16142 0.17823 0.18587 0.21154 0.21877 0.22263 0.22839 0.23058 0.23421 0.24116 0.24722 0.25015 0.27158 0.29277 0.29744 0.30531 0.31309 0.32423 0.33498 0.33871 0.33886 0.33954 0.34052 0.34098 0.34199 0.34280 0.34298 0.34325 0.34360 0.34535 0.34701 0.35242 0.35726 0.37013 0.39031 0.41000 0.42206 0.44509 0.45242 0.45701 0.46186 0.46902 0.47854 0.56051 0.56194 0.75816 0.86933 1.01337 RFO step: Lambda=-1.35794373D-07. 1 2 0.00154357 0.00000098 0.00000075 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.43431 2.48517 2.38869 2.65286 2.65709 1.96085 2.77233 2.93863 2.86985 2.09132 2.09480 2.91998 2.09482 2.09587 2.65223 2.69449 2.91734 2.09585 2.09645 2.68276 2.06652 2.64894 2.07289 2.72312 2.69727 2.06203 2.09030 2.09048 2.08868 2.88197 2.08916 2.07704 2.08892 2.24614 1.96675 2.07029 2.11886 2.08191 2.08242 1.96609 1.89954 1.89206 1.92160 1.91779 1.86367 1.96519 1.90521 1.90910 1.91485 1.91047 1.85579 2.12362 2.10996 2.04921 1.96664 1.90634 1.90625 1.91319 1.91284 1.85524 2.11687 2.11274 2.05357 2.13497 2.07856 2.06965 2.02632 2.13984 2.11703 2.10997 2.13506 2.03816 2.11013 2.11695 2.05610 1.93797 1.93758 1.94425 1.87868 1.88130 1.88133 2.16607 2.14608 1.97103 1.93701 1.89968 1.93999 1.90272 1.87959 1.90431 3.13737 -0.00663 -0.00174 3.13745 0.00137 3.14121 3.14035 -0.00300 0.00306 -3.14137 -3.13913 -0.00038 -3.12020 1.03195 -0.99198 1.02677 -1.10427 -3.12819 -0.99407 -3.12511 1.13415 -1.79112 1.31927 0.33263 -2.84016 2.38057 -0.79222 3.13760 -1.01489 1.00741 -1.02000 1.11070 3.13300 1.01016 3.14085 -1.12003 3.10740 -0.03522 -0.00404 3.13654 -3.10839 0.03909 0.00329 -3.13242 1.04444 -1.04486 3.14149 -1.08239 3.11150 1.01466 -3.11228 1.08160 -1.01523 3.14001 0.00122 -0.00060 -3.13939 0.00038 -3.13926 3.13612 -0.00352 0.00316 -3.13616 -3.14142 0.00245 3.14069 -0.00278 -0.00321 3.13650 2.06797 -0.02602 -2.12382 -1.07189 3.11730 1.01951 -0.00001 -0.00001 0.00001 -0.00005 0.00001 -0.00006 0.00006 -0.00001 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00002 -0.00003 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00005 -0.00005 -0.00006 0.00012 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00008 0.00007 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00001 -0.00008 0.00000 -0.00001 0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00005 -0.00001 -0.00001 -0.00004 0.00003 -0.00004 -0.00001 -0.00001 -0.00012 0.00004 -0.00011 -0.00003 -0.00005 0.00003 0.00000 -0.00002 0.00000 -0.00003 -0.00014 -0.00003 0.00002 -0.00001 -0.00005 -0.00015 0.00020 -0.00009 -0.00008 0.00017 0.00039 -0.00020 0.00013 -0.00027 0.00004 -0.00011 0.00004 0.00003 0.00015 -0.00008 -0.00009 -0.00006 -0.00009 0.00022 -0.00010 -0.00011 0.00003 0.00005 0.00006 0.00001 -0.00003 -0.00001 0.00018 -0.00017 0.00009 -0.00002 -0.00007 -0.00017 0.00002 0.00015 -0.00007 0.00020 -0.00014 0.00001 0.00022 -0.00023 -0.00006 -0.00010 0.00003 0.00003 0.00005 0.00006 0.00000 -0.00005 0.00005 -0.00012 0.00002 -0.00002 0.00007 0.00004 0.00002 -0.00009 -0.00024 -0.00030 -0.00044 -0.00019 -0.00004 0.00002 0.00017 -0.00039 -0.00025 -0.00012 0.00001 -0.00038 -0.00033 -0.00036 -0.00015 -0.00010 -0.00013 0.00001 0.00006 0.00003 0.00065 0.00203 0.00046 0.00184 0.00019 0.00157 0.00005 0.00007 0.00007 0.00006 0.00008 0.00008 -0.00010 -0.00008 -0.00008 0.00091 0.00088 -0.00043 -0.00045 -0.00099 -0.00066 0.00033 0.00067 0.00016 0.00023 0.00020 0.00015 0.00022 0.00019 0.00015 0.00023 0.00019 0.00039 0.00026 0.00041 0.00028 -0.00004 0.00000 -0.00037 -0.00034 -0.00023 -0.00010 -0.00009 0.00004 -0.00001 -0.00005 -0.00015 -0.00018 0.00034 0.00032 0.00029 0.00019 0.00017 0.00014 0.00001 -0.00008 -0.00001 0.00000 0.00001 -0.00011 0.00017 -0.00010 0.00006 0.00001 0.00004 0.00002 0.00001 0.00003 0.00003 0.00001 0.00006 0.00001 -0.00003 0.00003 0.00000 0.00005 0.00000 0.00000 -0.00009 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00002 -0.00004 -0.00002 0.00006 -0.00003 -0.00005 0.00008 -0.00008 0.00007 0.00004 0.00007 -0.00002 -0.00008 0.00007 0.00002 -0.00005 -0.00001 -0.00002 -0.00001 0.00013 -0.00015 0.00004 -0.00011 0.00001 0.00001 0.00009 -0.00003 0.00003 -0.00002 -0.00003 0.00005 -0.00002 -0.00004 0.00007 0.00007 -0.00002 -0.00005 0.00004 -0.00014 0.00010 -0.00004 -0.00005 0.00008 -0.00007 -0.00006 0.00002 0.00005 0.00004 0.00003 0.00003 -0.00002 0.00000 -0.00008 -0.00001 0.00009 -0.00002 0.00000 0.00001 0.00018 0.00013 0.00014 0.00009 -0.00018 0.00004 -0.00013 0.00008 -0.00003 0.00003 -0.00032 -0.00026 0.00054 0.00049 0.00053 0.00045 0.00040 0.00044 0.00049 0.00044 0.00047 -0.00013 0.00017 -0.00004 0.00026 -0.00011 0.00019 0.00024 0.00030 0.00034 0.00031 0.00036 0.00041 0.00027 0.00033 0.00037 0.00024 0.00028 -0.00005 -0.00001 -0.00027 -0.00035 0.00002 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-0.00020 0.00001 0.00007 0.00005 0.00004 0.00003 0.00009 -0.00011 -0.00016 -0.00035 -0.00037 0.00000 -0.00011 0.00025 -0.00042 -0.00023 -0.00044 -0.00025 0.00016 0.00016 0.00017 0.00030 0.00030 0.00031 0.00050 0.00050 0.00051 0.00052 0.00220 0.00042 0.00210 0.00008 0.00176 0.00029 0.00037 0.00042 0.00036 0.00044 0.00049 0.00017 0.00025 0.00030 0.00114 0.00116 -0.00048 -0.00046 -0.00126 -0.00101 0.00035 0.00061 -0.00005 0.00005 0.00001 -0.00006 0.00004 -0.00001 -0.00013 -0.00003 -0.00007 0.00047 0.00028 0.00045 0.00026 -0.00001 0.00010 -0.00026 -0.00016 -0.00031 -0.00013 -0.00011 0.00007 -0.00002 -0.00011 -0.00020 -0.00030 -0.00026 -0.00021 -0.00029 -0.00062 -0.00057 -0.00066 2.43433 2.48512 2.38869 2.65278 2.65710 1.96072 2.77251 2.93851 2.86995 2.09135 2.09485 2.91995 2.09481 2.09589 2.65222 2.69453 2.91736 2.09585 2.09641 2.68266 2.06656 2.64888 2.07286 2.72307 2.69721 2.06204 2.09028 2.09047 2.08866 2.88186 2.08912 2.07708 2.08893 2.24606 1.96657 2.07055 2.11874 2.08178 2.08267 1.96640 1.89941 1.89224 1.92140 1.91781 1.86348 1.96530 1.90526 1.90920 1.91476 1.91037 1.85572 2.12366 2.11002 2.04914 1.96642 1.90638 1.90631 1.91334 1.91282 1.85524 2.11683 2.11290 2.05345 2.13503 2.07849 2.06964 2.02622 2.13984 2.11713 2.10994 2.13513 2.03812 2.11010 2.11712 2.05596 1.93783 1.93742 1.94430 1.87876 1.88139 1.88143 2.16609 2.14601 1.97108 1.93681 1.89969 1.94006 1.90277 1.87963 1.90434 3.13746 -0.00674 -0.00189 3.13710 0.00100 3.14121 3.14024 -0.00274 0.00264 3.14158 -3.13957 -0.00063 -3.12004 1.03211 -0.99181 1.02707 -1.10397 -3.12789 -0.99357 -3.12461 1.13466 -1.79060 1.32147 0.33305 -2.83806 2.38065 -0.79046 3.13789 -1.01452 1.00783 -1.01963 1.11114 3.13349 1.01033 3.14110 -1.11974 3.10854 -0.03405 -0.00452 3.13608 -3.10965 0.03808 0.00364 -3.13181 1.04439 -1.04481 3.14150 -1.08245 3.11154 1.01466 -3.11241 1.08157 -1.01531 3.14048 0.00150 -0.00015 -3.13913 0.00037 -3.13916 3.13586 -0.00368 0.00285 -3.13628 -3.14153 0.00252 3.14068 -0.00290 -0.00341 3.13620 2.06771 -0.02623 -2.12411 -1.07251 3.11674 1.01885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000021 0.005036 0.001544 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.339486e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 15 15 15 16 17 17 17 5 5 16 13 16 30 12 7 8 18 19 9 20 21 10 11 15 22 23 12 24 14 25 13 14 26 27 28 29 17 31 32 33 1.2882 1.3151 1.264 1.4038 1.4061 1.0376 1.4671 1.5551 1.5187 1.1067 1.1085 1.5452 1.1085 1.1091 1.4035 1.4259 1.5438 1.1091 1.1094 1.4197 1.0936 1.4018 1.0969 1.441 1.4273 1.0912 1.1061 1.1062 1.1053 1.5251 1.1055 1.0991 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 16 1 1 2 7 7 7 8 8 18 6 6 6 9 9 20 6 6 10 7 7 7 15 15 22 8 8 12 8 8 14 5 5 10 4 4 12 11 11 13 9 9 9 27 27 28 3 3 4 16 16 16 31 31 32 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 30 30 2 12 12 8 18 19 18 19 19 9 20 21 20 21 21 10 11 11 15 22 23 22 23 23 12 24 24 14 25 25 10 13 13 12 14 14 13 26 26 27 28 29 28 29 29 4 17 17 31 32 33 32 33 33 128.6946 112.6863 118.6189 121.4015 119.2845 119.314 112.6486 108.8354 108.4073 110.0996 109.8814 106.7803 112.5969 109.1606 109.3836 109.7128 109.462 106.3291 121.6743 120.8917 117.4111 112.6799 109.225 109.22 109.6175 109.5977 106.2976 121.2875 121.0514 117.6611 122.3246 119.0925 118.5821 116.0993 122.6035 121.2969 120.8921 122.3299 116.7779 120.9015 121.2924 117.8061 111.0373 111.0153 111.3975 107.6407 107.7904 107.7925 124.1066 122.9614 112.9319 110.9826 108.8434 111.1531 109.0177 107.6924 109.1088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 30 30 13 13 30 30 1 1 2 2 8 8 8 18 18 18 19 19 19 7 7 18 18 19 19 6 6 6 20 20 20 21 21 21 6 6 11 11 6 6 10 10 7 7 7 22 22 22 23 23 23 8 8 24 24 8 8 25 25 5 5 10 10 4 4 12 12 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 13 13 13 13 16 16 16 16 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 12 14 12 14 3 17 3 17 10 13 10 13 9 20 21 9 20 21 9 20 21 10 11 10 11 10 11 15 22 23 15 22 23 15 22 23 12 24 12 24 14 25 14 25 27 28 29 27 28 29 27 28 29 5 13 5 13 13 26 13 26 4 14 4 14 11 26 11 26 31 32 33 31 32 179.7579 -0.3799 -0.0995 179.7627 0.0786 179.9781 179.9288 -0.1718 0.1753 180.0125 -179.8589 -0.0217 -178.7741 59.1262 -56.836 58.8297 -63.27 -179.2322 -56.9562 -179.0558 64.982 -102.6238 75.5886 19.0584 -162.7293 136.3966 -45.391 179.7714 -58.1488 57.7205 -58.4415 63.6383 179.5076 57.8777 179.9575 -64.1732 178.0407 -2.0177 -0.2313 179.7103 -178.0976 2.2394 0.1887 -179.4743 59.8419 -59.8662 179.994 -62.0162 178.2757 58.1359 -178.3207 61.9713 -58.1686 179.9092 0.0698 -0.0343 -179.8738 0.0218 -179.8665 179.6864 -0.2019 0.1811 -179.6885 -179.99 0.1404 179.9486 -0.1594 -0.1839 179.7082 118.486 -1.4909 -121.6857 -61.4147 178.6083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:15,17,9,7,6,11,14,10,16,8,13,12,4,5,3,1,2/E:(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33O1O1O1NNCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s8;s8;s5s10;s4s12;s11s13;s9;s3s4;s16;s6;s6;s7;s7;s9;s9;s10;s11;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195242 0.000000 6.391369 4.831193 0.000000 4.107815 2.488914 2.356784 0.000000 1.253119 1.253055 5.155084 2.855702 0.000000 5.031387 6.044637 6.611901 5.679348 4.925961 0.000000 5.632985 6.717449 7.284746 6.404628 5.606871 1.530291 0.000000 4.090348 4.707163 5.228435 4.172073 3.696255 1.507303 2.513905 0.000000 6.857446 8.137396 8.708549 7.899733 6.978568 2.524500 1.528617 3.867524 0.000000 2.703921 3.560306 5.339642 3.703263 2.426625 2.500101 3.327123 1.387015 4.677520 0.000000 4.928563 4.953470 4.153228 3.684019 4.213093 2.500102 3.326621 1.387062 4.658234 2.416060 0.000000 2.305972 2.306015 4.393375 2.433541 1.423483 3.781922 4.549512 2.402302 5.980870 1.394937 2.789799 0.000000 3.579272 2.751382 3.010914 1.398388 2.454932 4.281190 5.050710 2.773888 6.528817 2.416094 2.415933 1.394974 0.000000 4.721996 4.144800 2.835489 2.404286 3.726698 3.781857 4.549072 2.402287 5.965719 2.789825 1.394839 2.416057 1.394820 0.000000 7.750441 9.019627 9.557648 8.804352 7.900455 3.878239 2.520434 5.033634 1.520449 5.756075 5.722814 6.971771 7.493318 6.944254 0.000000 5.500464 3.738679 1.226664 1.399224 4.247365 6.618516 7.315713 5.140794 8.797013 4.929351 4.329461 3.763854 2.514738 2.934812 9.662314 0.000000 6.110886 4.037724 2.381966 2.406382 4.900383 8.009338 8.689802 6.510299 10.191094 6.108779 5.802523 4.808741 3.768841 4.413292 11.023514 1.508252 0.000000 4.800461 6.126943 7.318519 6.140736 4.933516 1.097563 2.168204 2.142446 2.766552 2.638686 3.344089 4.005846 4.764308 4.501835 4.187248 7.199529 8.518462 0.000000 5.942074 6.788200 6.734287 6.128263 5.735102 1.097826 2.168341 2.139462 2.745925 3.342259 2.633817 4.499137 4.760299 4.000999 4.156407 6.910401 8.357756 1.749543 0.000000 5.034160 6.269582 7.439148 6.287276 5.145867 2.166032 1.097341 2.763549 2.160083 3.124860 3.751218 4.293789 4.992523 4.768951 2.761117 7.311299 8.587622 2.518408 3.075725 0.000000 6.117571 6.892655 6.829413 6.242796 5.897456 2.164433 1.097529 2.740766 2.158271 3.720081 3.104691 4.732966 4.957917 4.266200 2.734805 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13267 0.85888 0.98575 0.92019 1.22037 1.04004 1.06173 0.35140 0.25567 0.36369 1.13257 0.85900 0.97255 0.92901 0.91063 1.37184 1.07447 0.16794 0.44639 0.38767 1.13245 0.85924 0.97206 0.84270 1.31845 1.07438 1.01363 0.41928 0.21721 0.37155 1.15912 0.83105 0.82566 0.74527 0.97539 1.03653 1.12744 0.12111 0.16863 0.46011 1.15951 0.83052 0.89517 0.58918 0.96863 1.01645 0.98874 0.08193 0.14437 0.29500 1.17421 0.81413 0.72204 0.68627 0.86711 0.94014 0.89246 0.07740 0.26083 0.13960 1.17428 0.81421 0.72895 0.59511 0.86966 0.92702 0.87358 0.06011 0.21507 0.10734 1.17434 0.81388 0.75742 0.36543 0.92086 0.92490 0.76892 -0.16170 -0.35613 0.18224 1.17425 0.81427 0.72618 0.58949 0.86411 0.92498 0.88755 0.06812 0.19854 0.10614 1.17430 0.81392 0.75041 0.58341 0.91335 0.96734 0.76790 0.17167 0.21341 0.21677 1.17437 0.81389 0.75518 0.57325 0.93373 0.94796 0.74458 0.14263 0.15287 0.23068 1.17418 0.81383 0.75915 0.31044 0.93706 0.82213 0.89421 -0.05806 -0.07378 0.21587 1.17430 0.81390 0.76718 0.28958 0.84242 0.96178 0.81010 -0.05335 -0.09309 0.16917 1.17427 0.81398 0.75066 0.55417 0.93407 0.95352 0.77028 0.03848 0.11561 0.21851 1.17421 0.81433 0.72633 0.67168 0.91218 0.92409 0.88796 0.20297 0.22880 0.15714 1.17451 0.81414 0.79567 0.22180 0.90805 0.85491 0.73687 0.06717 0.07596 0.14985 1.17414 0.81425 0.72717 0.71774 0.87962 0.95247 0.93117 0.15855 0.25117 0.19926 0.51747 0.26693 0.51739 0.27071 0.51795 0.26710 0.51811 0.27145 0.51916 0.27593 0.51932 0.27895 0.51054 0.19070 0.51910 0.22363 0.50765 0.17049 0.51532 0.27005 0.51535 0.27165 0.51582 0.26306 0.47907 0.14546 0.50896 0.24732 0.50775 0.22691 0.50925 0.24854 2.0477 1.4610 -0.3039 2.5338 -88.1012 -119.6087 -100.6078 3.1695 -2.9139 0.2889 14.6714 -16.8361 2.1647 3.1695 -2.9139 0.2889 -74.6886 22.0529 -4.5734 40.3190 -11.5500 -1.6041 -19.9457 -6.8686 -9.0887 -5.2664 -5855.6648 -1636.8812 -322.1853 -21.6846 -91.6025 25.0187 -2.7603 -30.8555 -5.0929 -1382.6426 -1089.8524 -277.7508 10.1903 -3.0368 -3.9117 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 0 220.13999999999993 AuxInfo=1/0/N:15,17,9,7,6,11,14,10,16,8,13,12,4,5,3,1,2/E:(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33O1O1O1NNCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s8;s8;s5s10;s4s12;s11s13;s9;s3s4;s16;s6;s6;s7;s7;s9;s9;s10;s11;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270293 0.000000 6.514061 4.965741 0.000000 4.238498 2.619800 2.359673 0.000000 1.288184 1.315094 5.248063 2.952419 0.000000 5.068582 6.197481 6.749149 5.819065 4.998298 0.000000 5.888231 6.999926 7.317306 6.547228 5.835693 1.555058 0.000000 4.128852 4.855752 5.352925 4.300956 3.760405 1.518657 2.557993 0.000000 7.089018 8.415358 8.785009 8.066858 7.198141 2.579223 1.545189 3.933169 0.000000 2.725918 3.653336 5.400625 3.775066 2.449521 2.552357 3.519008 1.403501 4.863892 0.000000 4.974046 5.083204 4.228599 3.755740 4.262272 2.561819 3.286729 1.425865 4.681818 2.417747 0.000000 2.379176 2.402267 4.422589 2.474771 1.467054 3.861278 4.728200 2.460642 6.165587 1.419653 2.797700 0.000000 3.704258 2.888150 2.992896 1.403830 2.550872 4.415369 5.189806 2.897281 6.693709 2.493459 2.461146 1.441011 0.000000 4.821026 4.308017 2.889550 2.480157 3.816255 3.862624 4.550004 2.476994 6.012156 2.822207 1.401756 2.442764 1.427331 0.000000 8.114551 9.381111 9.577781 8.981080 8.215071 3.959366 2.571083 5.128894 1.543790 6.010744 5.722550 7.215105 7.670135 6.965003 0.000000 5.636197 3.858242 1.264040 1.406072 4.348239 6.795808 7.444180 5.305757 8.959610 5.022825 4.448126 3.818945 2.532943 3.048137 9.801962 0.000000 6.266214 4.151168 2.453838 2.444162 5.016224 8.198590 8.852831 6.687961 10.382173 6.217123 5.935330 4.883574 3.812291 4.544106 11.203245 1.525072 0.000000 4.759724 6.239852 7.505746 6.300320 4.961460 1.106682 2.180407 2.164763 2.804616 2.666143 3.453732 4.077850 4.922843 4.630893 4.242756 7.407522 8.730904 0.000000 5.917038 6.918144 6.946974 6.291305 5.770401 1.108521 2.176163 2.163363 2.783734 3.353698 2.774375 4.556079 4.908792 4.137242 4.223925 7.139934 8.590332 1.778176 0.000000 5.391411 6.584549 7.396268 6.401687 5.430960 2.186005 1.108528 2.796982 2.184485 3.365566 3.655283 4.499278 5.109682 4.717778 2.807854 7.382336 8.702481 2.527440 3.090832 0.000000 6.420654 7.209248 6.804327 6.368565 6.159655 2.189317 1.109089 2.782891 2.181666 3.917783 3.003498 4.917040 5.073325 4.212233 2.799714 7.088839 8.535899 3.095736 2.537230 1.774894 0.000000 6.873153 8.448049 9.378565 8.421106 7.173863 2.803683 2.178588 4.223595 1.109075 4.924570 5.221982 6.303999 7.038930 6.531600 2.182436 9.432302 10.808145 2.572856 3.104308 2.536373 3.094900 0.000000 7.701942 8.938444 8.914865 8.391082 7.735033 2.800330 2.178760 4.208744 1.109394 5.311874 4.783420 6.603422 7.007573 6.171546 2.182418 9.199808 10.669866 3.126553 2.545626 3.096899 2.536631 1.775209 0.000000 2.318288 3.908664 6.429850 4.630317 2.596274 2.788035 3.707341 2.179219 4.850607 1.093553 3.425912 2.157014 3.464091 3.915068 6.009161 5.952447 7.037052 2.460647 3.680761 3.408558 4.361084 4.670562 5.399799 0.000000 6.043420 6.160802 4.626085 4.631330 5.359084 2.760866 3.260599 2.181122 4.471986 3.412820 1.096924 3.894564 3.443905 2.153930 5.439922 5.099938 6.621869 3.798973 2.626340 3.877187 2.724415 5.175315 4.374235 4.340031 0.000000 5.797123 4.981442 2.134610 2.696182 4.703719 4.739305 5.312841 3.467902 6.730021 3.913377 2.178194 3.428571 2.163565 1.091180 7.591649 2.716112 4.233687 5.592502 4.865993 5.548924 4.793680 7.354923 6.798790 5.006140 2.493502 0.000000 7.806178 9.124033 9.686268 8.925552 7.980383 4.285773 2.837998 5.297509 2.198372 5.968834 5.987422 7.115878 7.665603 7.123446 1.106139 9.804640 11.134869 4.466111 4.793700 2.622631 3.161161 2.548750 3.108872 5.873215 5.872007 7.805306 0.000000 8.548927 9.582376 9.235228 8.896943 8.491137 4.283184 2.837892 5.285319 2.198166 6.293799 5.606484 7.383800 7.636490 6.792665 1.106235 9.579759 10.999832 4.807967 4.449738 3.170810 2.613394 3.108659 2.548043 6.471345 5.175203 7.280309 1.785762 0.000000 9.002997 10.377248 10.619421 10.032486 9.179551 4.775739 3.534411 6.065657 2.202271 6.948489 6.694448 8.206568 8.701666 7.979705 1.105282 10.861827 12.274780 4.929743 4.906441 3.823455 3.816327 2.528822 2.528880 6.869122 6.357631 8.600581 1.786696 1.786798 0.000000 3.727181 1.753742 3.263985 1.037635 2.470587 6.284505 7.042431 4.787151 8.549627 3.974039 4.503425 2.559159 2.042316 3.357337 9.475327 2.109830 2.545637 6.614134 6.852194 6.781073 6.989577 8.795693 8.952463 4.639094 5.466463 3.710370 9.332841 9.481482 10.520756 0.000000 6.144142 3.982991 3.168562 2.749231 4.952043 8.467220 9.278021 6.955329 10.787072 6.367993 6.318596 5.005918 4.100017 4.969180 11.717347 2.180717 1.105534 8.898733 8.832767 9.149625 9.061363 11.128605 11.050726 7.108905 7.064129 4.773511 11.666521 11.591693 12.767941 2.599233 0.000000 7.344301 5.248998 2.568027 3.368535 6.083188 8.941237 9.544961 7.454198 11.063280 7.122377 6.552702 5.842490 4.653930 5.152307 11.837105 2.148654 1.099123 9.552405 9.258428 9.450023 9.127116 11.563366 11.296608 7.998695 7.108197 4.629491 11.810177 11.547511 12.908398 3.617354 1.795047 0.000000 6.101731 3.937196 3.187040 2.729677 4.912380 8.444532 8.982469 6.941113 10.526524 6.343991 6.315332 4.978122 4.083811 4.968382 11.259402 2.182767 1.105407 8.933309 8.959663 8.697639 8.697971 10.924682 10.921005 7.080017 7.069568 4.786089 11.083236 11.079573 12.347939 2.561309 1.785194 1.795960 0.000000 0.7447016 0.2089689 0.1711193 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= 193 193 193 194 194 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 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 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 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= 9045 NPrTT= 46158 LenC2= 7786 LenP2D= 25161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.29D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 193 193 193 193 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -800.441798297660 -800.512240612062 -0.070442314401 -798.094548929779 2.417691682283 -800.692809391979 -2.598260462200 -800.568569107377 0.124240284603 -800.888800710272 -0.320231602895 -800.939198197737 -0.050397487465 -800.964091633447 -0.024893435710 -800.967141477265 -0.003049843818 -800.967423471690 -0.000281994425 -800.967449442985 -0.000025971295 -800.967455468204 -0.000006025219 -800.967477591185 -0.000022122982 -800.967475198512 0.000002392673 -800.967478141729 -0.000002943216 -800.967478032767 0.000000108962 -800.967478272946 -0.000000240179 -800.967478288500 -0.000000015553 -800.967478289017 -0.000000000517 -800.967478289138 -0.000000000121 -800.967478289143 -0.000000000005 -800.967478289 21 7.985197399703e+02 -4.223222520738e+03 1.446730352963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523224. IVT= 143856 IEndB= 143856 NGot= 4160749568 MDV= 3950408957 LenX= 3950408957 LenY= 3950367712 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.05619097e-01 5.74810603e-01 -1.19561580e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027699322 -0.040906968 -0.002406928 -0.064416768 -0.012124642 0.013681051 0.020471409 0.048763777 -0.007713257 -0.003384992 0.018459601 -0.000713133 0.026646631 0.010717389 -0.006164333 -0.005346228 -0.001772682 -0.002760643 0.005082993 0.000349358 -0.005341813 0.031488829 -0.009305109 -0.010463416 -0.000986547 0.000339261 0.004262974 0.007726883 -0.004322664 -0.000558730 -0.015916741 0.006951557 0.003771310 0.013423888 -0.001444732 -0.001808765 -0.037222857 0.017598624 0.005920017 0.023096432 0.023190587 -0.005556351 0.005846354 0.000017896 0.000943674 -0.016972296 -0.032581245 0.005644738 -0.004709102 -0.001233724 0.001339138 0.003396803 -0.005946115 -0.001480788 0.002864536 0.005866028 -0.002009475 -0.002129524 -0.005222744 0.004111373 -0.002405688 0.005626615 0.003704047 0.001236119 -0.005955319 -0.005347528 0.000436760 0.005144846 -0.006346297 -0.002512920 -0.005824124 0.000242702 0.003523463 0.004551749 -0.001560710 -0.014176283 -0.000310449 0.002594553 -0.000603125 -0.004899730 0.005375548 -0.001166107 0.005634814 0.004436851 0.007844820 0.000446092 0.001049967 0.000759740 -0.013283095 0.000873145 -0.005077345 -0.006039856 -0.003170988 -0.001123367 0.003225125 -0.000083762 -0.003395091 -0.005710122 0.005535829 0.064416768 0.013586533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -800.990047225851 -800.990257316035 -0.000210090185 -800.990250368587 0.000006947448 -800.990257870307 -0.000007501720 -800.990167136751 0.000090733556 -800.990165329502 0.000001807249 -800.990167450580 -0.000002121077 -800.990167400894 0.000000049686 -800.990167585872 -0.000000184978 -800.990167592447 -0.000000006575 -800.990167592695 -0.000000000248 -800.990167592762 -0.000000000067 -800.990167592748 0.000000000014 -800.990167593 13 7.971932623362e+02 -4.173946994274e+03 1.422964243638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523224. IVT= 143856 IEndB= 143856 NGot= 4160749568 MDV= 3950408957 LenX= 3950408957 LenY= 3950367712 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806689 -18.806294 -18.758195 -14.218217 -14.053339 -10.026026 -9.993902 -9.983754 -9.937295 -9.934332 -9.933972 -9.925299 -9.912812 -9.912603 -9.903302 -9.899643 -9.887447 -1.113174 -0.970776 -0.956673 -0.883852 -0.813230 -0.758123 -0.733188 -0.714091 -0.685820 -0.658888 -0.643678 -0.601709 -0.581490 -0.547710 -0.543593 -0.526587 -0.497424 -0.482148 -0.474255 -0.464800 -0.443035 -0.432010 -0.425606 -0.420479 -0.413027 -0.403325 -0.391615 -0.374939 -0.371123 -0.368446 -0.361168 -0.360085 -0.345580 -0.338779 -0.327744 -0.313045 -0.306519 -0.295287 -0.288279 -0.284903 -0.273297 -0.267205 -0.259104 -0.248268 -0.220215 -0.218355 -0.144614 -0.070138 -0.051932 -0.022618 0.045156 0.066426 0.076194 0.079088 0.083967 0.094535 0.101104 0.111691 0.117799 0.123491 0.132419 0.135004 0.145929 0.150110 0.155511 0.161668 0.164304 0.170078 0.171148 0.173881 0.177828 0.181347 0.188183 0.204045 0.211028 0.217963 0.228378 0.230549 0.237655 0.240826 0.250445 0.255854 0.262284 0.266718 0.274817 0.280133 0.283549 0.292279 0.302900 0.309482 0.310403 0.320398 0.323893 0.335082 0.339555 0.354124 0.357013 0.367896 0.373547 0.382285 0.385928 0.393033 0.401182 0.406828 0.427273 0.442775 0.450010 0.471371 0.485965 0.490075 0.493328 0.502790 0.512156 0.516645 0.537366 0.545931 0.569604 0.579816 0.597482 0.608253 0.612773 0.627177 0.651952 0.677130 0.684308 0.701226 0.708757 0.724592 0.748625 0.760903 0.789293 0.819437 0.828371 0.865737 0.891951 0.900929 0.911941 0.921583 0.934751 0.949940 0.976848 0.983273 1.001762 1.015128 1.027048 1.043501 1.044007 1.068875 1.076917 1.084203 1.096167 1.114500 1.132580 1.139230 1.180084 1.192022 1.207409 1.260021 1.266841 1.311119 1.327095 1.380270 1.408878 1.426639 1.469912 1.570632 1.667176 1.743457 22.290216 22.395672 22.510533 22.543984 22.571513 22.603072 22.612443 22.645739 22.659931 22.664542 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13276 0.85882 0.99149 0.93102 1.21169 1.02244 1.05418 0.36109 0.26429 0.36874 1.13271 0.85891 0.98160 0.94323 0.86914 1.35699 1.07446 0.18690 0.45827 0.40204 1.13252 0.85918 0.97441 0.86188 1.29876 1.06218 1.01557 0.42168 0.23894 0.38393 1.15915 0.83106 0.82546 0.75470 0.97061 1.03157 1.11881 0.11976 0.16844 0.45261 1.15966 0.83048 0.89178 0.65560 0.94720 0.99096 0.96830 0.08842 0.13957 0.30508 1.17425 0.81416 0.72060 0.69754 0.85504 0.93546 0.88763 0.07548 0.25989 0.14349 1.17433 0.81424 0.72712 0.61233 0.86058 0.91811 0.86655 0.06252 0.20717 0.11541 1.17440 0.81394 0.75621 0.39948 0.91030 0.91028 0.76140 -0.15790 -0.34905 0.18978 1.17431 0.81429 0.72462 0.60793 0.85388 0.91650 0.88056 0.06977 0.18548 0.11387 1.17435 0.81393 0.75069 0.60506 0.89738 0.96734 0.75915 0.17981 0.21317 0.22636 1.17442 0.81393 0.75519 0.58653 0.92428 0.93892 0.73736 0.11367 0.13008 0.23059 1.17430 0.81389 0.75540 0.38932 0.91400 0.79363 0.88361 -0.04972 -0.10078 0.22545 1.17438 0.81397 0.76473 0.34276 0.83563 0.93959 0.79397 -0.06677 -0.10040 0.17631 1.17434 0.81400 0.75096 0.57023 0.92033 0.94201 0.76778 0.03876 0.12464 0.22601 1.17426 0.81436 0.72464 0.68653 0.90487 0.91576 0.88012 0.20391 0.22581 0.16300 1.17460 0.81415 0.79653 0.25249 0.89860 0.83682 0.72582 0.06446 0.06503 0.15728 1.17418 0.81430 0.72521 0.72702 0.86566 0.94976 0.92741 0.15118 0.24591 0.20510 0.51329 0.27164 0.51127 0.28060 0.51292 0.27658 0.51406 0.28158 0.51387 0.28667 0.51380 0.29091 0.50706 0.19939 0.51439 0.24130 0.50225 0.17788 0.51061 0.27606 0.51072 0.27803 0.51104 0.26959 0.46691 0.17269 0.50367 0.25006 0.50505 0.23058 0.50397 0.25125 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.196510 -0.264234 -0.249072 -0.432175 0.022952 -0.563543 -0.358345 0.591171 -0.341221 -0.587241 -0.404966 0.200887 0.325841 -0.329061 -0.693269 0.214209 -0.785730 0.215069 0.208139 0.210498 0.204367 0.199458 0.195289 0.293554 0.244313 0.319862 0.213331 0.211252 0.219365 0.360396 0.246261 0.264373 0.244779 0.00000 8.11568795e-01 6.11857496e-01 -6.02783241e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0628 1.5552 -0.1532 2.5879 -85.4657 -121.4435 -101.3145 1.8066 -3.0033 -1.3254 17.2755 -18.7023 1.4268 1.8066 -3.0033 -1.3254 -77.1939 26.2169 1.3682 46.6486 -3.7317 3.6657 -17.4005 -6.1239 -4.0521 -1.4090 -5973.6068 -1750.0206 -338.7201 -75.9462 -84.4042 -21.1175 -85.6634 -23.4748 -70.2713 -1452.0805 -1126.1809 -298.5089 -20.5631 -1.6194 -13.5694 0 -800.9901676 7.253E-9 2.663E-5 12.8439202,-13.904681,1.0607607,1.3431755,-2.2329127,-0.9853678 C01 [X(C12H16N2O3)] 0.8115688 0.6118575 -0.0602783 @ -0.000005628 0.000011535 -0.000000042 0.000015483 -0.000067904 0.000008613 -0.000010731 0.000015007 0.000008055 -0.000024548 -0.000035707 0.000043263 -0.000042675 0.000006353 0.000035902 0.000012916 0.000046019 0.000004880 0.000011472 -0.000028699 -0.000023507 0.000003890 -0.000054162 0.000116325 -0.000001792 0.000000294 -0.000000763 -0.000040859 0.000014554 -0.000017104 -0.000051023 0.000001633 -0.000008718 0.000069760 0.000061019 -0.000046905 -0.000028003 0.000014884 0.000005440 0.000039528 -0.000001829 -0.000014223 0.000018371 0.000014535 0.000035539 -0.000013449 -0.000015893 -0.000073553 0.000020718 0.000005998 0.000009136 -0.000002104 -0.000000123 0.000002876 0.000014702 -0.000010103 -0.000026030 0.000006958 0.000008720 0.000008428 0.000002995 0.000002480 0.000006125 -0.000004380 0.000000075 -0.000005652 0.000001702 -0.000008384 0.000015506 -0.000007580 -0.000024636 0.000004315 -0.000001878 -0.000011926 -0.000012368 -0.000021181 -0.000011851 -0.000010206 -0.000012718 0.000002842 -0.000008613 -0.000012888 0.000001620 -0.000012040 -0.000007267 0.000000262 0.000001754 0.000057571 0.000037630 -0.000031801 0.000024292 0.000012015 -0.000008938 -0.000006588 0.000017334 -0.000003007 -0.000005065 -0.000003590 -0.000002690 220.13999999999993 AuxInfo=1/0/N:15,17,9,7,6,11,14,10,16,8,13,12,4,5,3,1,2/E:(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33O1O1O1NNCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s8;s8;s5s10;s4s12;s11s13;s9;s3s4;s16;s6;s6;s7;s7;s9;s9;s10;s11;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000077228 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:15,17,9,7,6,11,14,10,16,8,13,12,4,5,3,1,2/E:(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33O1O1O1NNCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s8;s8;s5s10;s4s12;s11s13;s9;s3s4;s16;s6;s6;s7;s7;s9;s9;s10;s11;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30392.inp" -scrdir="/scratch/" chk=000077228-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 000077228 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000163 0.000046 0.091486 0.029225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.751157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.7993462955 202 472 202 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 220.13999999999993 AuxInfo=1/0/N:15,17,9,7,6,11,14,10,16,8,13,12,4,5,3,1,2/E:(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33O1O1O1NNCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s8;s8;s5s10;s4s12;s11s13;s9;s3s4;s16;s6;s6;s7;s7;s9;s9;s10;s11;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270293 0.000000 6.514060 4.965740 0.000000 4.238497 2.619800 2.359673 0.000000 1.288183 1.315094 5.248062 2.952418 0.000000 5.068582 6.197481 6.749149 5.819064 4.998299 0.000000 5.888230 6.999926 7.317306 6.547227 5.835694 1.555059 0.000000 4.128852 4.855752 5.352925 4.300956 3.760406 1.518656 2.557993 0.000000 7.089017 8.415357 8.785009 8.066857 7.198141 2.579223 1.545188 3.933168 0.000000 2.725918 3.653336 5.400625 3.775066 2.449521 2.552357 3.519008 1.403501 4.863891 0.000000 4.974045 5.083204 4.228599 3.755739 4.262272 2.561818 3.286728 1.425865 4.681817 2.417746 0.000000 2.379175 2.402266 4.422589 2.474771 1.467054 3.861279 4.728201 2.460643 6.165586 1.419654 2.797700 0.000000 3.704257 2.888150 2.992896 1.403830 2.550872 4.415369 5.189807 2.897282 6.693709 2.493459 2.461147 1.441011 0.000000 4.821026 4.308017 2.889551 2.480157 3.816256 3.862623 4.550004 2.476994 6.012156 2.822207 1.401756 2.442765 1.427332 0.000000 8.114551 9.381111 9.577782 8.981080 8.215072 3.959367 2.571084 5.128894 1.543791 6.010744 5.722550 7.215106 7.670136 6.965003 0.000000 5.636196 3.858242 1.264039 1.406072 4.348239 6.795807 7.444179 5.305757 8.959610 5.022825 4.448127 3.818945 2.532943 3.048137 9.801962 0.000000 6.266213 4.151168 2.453837 2.444163 5.016224 8.198589 8.852830 6.687961 10.382172 6.217123 5.935330 4.883573 3.812290 4.544106 11.203245 1.525072 0.000000 4.759724 6.239852 7.505746 6.300319 4.961461 1.106682 2.180407 2.164762 2.804616 2.666143 3.453731 4.077850 4.922842 4.630893 4.242757 7.407521 8.730904 0.000000 5.917038 6.918144 6.946974 6.291305 5.770402 1.108521 2.176164 2.163363 2.783734 3.353699 2.774375 4.556079 4.908792 4.137242 4.223925 7.139934 8.590332 1.778176 0.000000 5.391410 6.584549 7.396268 6.401686 5.430960 2.186006 1.108529 2.796982 2.184485 3.365566 3.655283 4.499279 5.109682 4.717778 2.807855 7.382335 8.702481 2.527440 3.090832 0.000000 6.420653 7.209248 6.804327 6.368564 6.159655 2.189317 1.109088 2.782891 2.181666 3.917783 3.003497 4.917041 5.073326 4.212233 2.799715 7.088839 8.535898 3.095736 2.537231 1.774894 0.000000 6.873153 8.448049 9.378565 8.421105 7.173864 2.803684 2.178588 4.223595 1.109074 4.924570 5.221982 6.304000 7.038930 6.531600 2.182435 9.432302 10.808145 2.572856 3.104308 2.536373 3.094900 0.000000 7.701942 8.938445 8.914865 8.391082 7.735034 2.800330 2.178761 4.208744 1.109394 5.311874 4.783419 6.603423 7.007573 6.171546 2.182418 9.199808 10.669866 3.126553 2.545627 3.096899 2.536631 1.775209 0.000000 2.318288 3.908665 6.429850 4.630316 2.596275 2.788035 3.707341 2.179219 4.850606 1.093553 3.425912 2.157014 3.464091 3.915069 6.009161 5.952447 7.037052 2.460647 3.680761 3.408558 4.361084 4.670562 5.399800 0.000000 6.043420 6.160802 4.626085 4.631330 5.359085 2.760865 3.260599 2.181122 4.471985 3.412820 1.096924 3.894565 3.443906 2.153930 5.439921 5.099938 6.621869 3.798972 2.626339 3.877187 2.724415 5.175315 4.374235 4.340031 0.000000 5.797123 4.981443 2.134609 2.696181 4.703720 4.739305 5.312841 3.467903 6.730020 3.913378 2.178195 3.428572 2.163565 1.091181 7.591650 2.716112 4.233686 5.592502 4.865993 5.548924 4.793680 7.354923 6.798790 5.006140 2.493503 0.000000 7.806178 9.124033 9.686268 8.925552 7.980383 4.285773 2.837998 5.297508 2.198373 5.968834 5.987422 7.115878 7.665603 7.123446 1.106140 9.804640 11.134869 4.466111 4.793701 2.622631 3.161162 2.548749 3.108873 5.873215 5.872007 7.805307 0.000000 8.548927 9.582376 9.235228 8.896943 8.491137 4.283184 2.837892 5.285319 2.198167 6.293799 5.606483 7.383800 7.636490 6.792664 1.106236 9.579758 10.999831 4.807967 4.449738 3.170810 2.613394 3.108659 2.548042 6.471345 5.175203 7.280309 1.785763 0.000000 9.002997 10.377248 10.619421 10.032486 9.179551 4.775739 3.534411 6.065656 2.202271 6.948489 6.694447 8.206569 8.701667 7.979704 1.105281 10.861826 12.274779 4.929744 4.906442 3.823456 3.816327 2.528822 2.528880 6.869122 6.357631 8.600581 1.786697 1.786798 0.000000 3.727181 1.753742 3.263984 1.037634 2.470587 6.284505 7.042431 4.787152 8.549626 3.974039 4.503425 2.559158 2.042315 3.357337 9.475327 2.109830 2.545637 6.614134 6.852194 6.781072 6.989576 8.795693 8.952463 4.639094 5.466463 3.710370 9.332840 9.481482 10.520755 0.000000 6.144143 3.982992 3.168561 2.749231 4.952043 8.467220 9.278021 6.955330 10.787071 6.367994 6.318597 5.005918 4.100016 4.969180 11.717348 2.180717 1.105534 8.898733 8.832767 9.149626 9.061363 11.128605 11.050727 7.108906 7.064129 4.773511 11.666521 11.591693 12.767941 2.599234 0.000000 7.344301 5.248998 2.568027 3.368535 6.083188 8.941237 9.544961 7.454198 11.063279 7.122377 6.552703 5.842490 4.653930 5.152308 11.837105 2.148654 1.099123 9.552405 9.258428 9.450023 9.127116 11.563366 11.296608 7.998695 7.108198 4.629491 11.810177 11.547511 12.908398 3.617354 1.795046 0.000000 6.101731 3.937196 3.187040 2.729678 4.912380 8.444532 8.982470 6.941114 10.526524 6.343991 6.315332 4.978122 4.083811 4.968383 11.259402 2.182767 1.105408 8.933309 8.959664 8.697639 8.697971 10.924683 10.921006 7.080017 7.069569 4.786089 11.083236 11.079573 12.347940 2.561310 1.785195 1.795961 0.000000 C12H16N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:15,17,9,7,6,11,14,10,16,8,13,12,4,5,3,1,2/E:(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:33O1O1O1NNCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s8;s8;s5s10;s4s12;s11s13;s9;s3s4;s16;s6;s6;s7;s7;s9;s9;s10;s11;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7447016 0.2089689 0.1711193 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= 9045 NPrTT= 46158 LenC2= 7786 LenP2D= 25161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.29D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 193 193 193 193 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -800.459018988041 -800.521909052075 -0.062890064034 -798.190857384736 2.331051667339 -800.650630339375 -2.459772954639 -800.421010825389 0.229619513986 -800.941748010425 -0.520737185037 -800.961251862163 -0.019503851738 -800.987693581993 -0.026441719830 -800.989935891138 -0.002242309145 -800.990127817443 -0.000191926305 -800.990154279683 -0.000026462240 -800.990157799059 -0.000003519375 -800.990175612174 -0.000017813115 -800.990158072324 0.000017539850 -800.990176814075 -0.000018741751 -800.990177752275 -0.000000938200 -800.990177749681 0.000000002594 -800.990177800315 -0.000000050634 -800.990177806052 -0.000000005737 -800.990177806322 -0.000000000270 -800.990177806376 -0.000000000054 -800.990177806388 -0.000000000011 -800.990177806 22 7.971931776828e+02 -4.173947080132e+03 1.422964378347e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389160. 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= 20503 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= 8.76D-15 1.00D-09 XBig12= 7.87D+02 2.06D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 6.05D+02 7.07D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 1.45D+00 1.39D-01. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 8.10D-04 2.92D-03. 63 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 1.00D-07 2.86D-05. 11 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 1.23D-11 5.90D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 2.56D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 472 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.927 -8.049 185.178 16.261 5.672 92.770 421.290 -37.132 471.786 50.588 24.248 149.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1891.300S Fri Jun 9 21:52:23 2017 -18.80669 -18.80629 -18.75819 -14.21821 -14.05334 -10.02602 -9.99390 -9.98374 -9.93730 -9.93433 -9.93397 -9.92530 -9.91281 -9.91261 -9.90331 -9.89965 -9.88745 -1.11317 -0.97077 -0.95667 -0.88385 -0.81323 -0.75812 -0.73319 -0.71409 -0.68582 -0.65889 -0.64367 -0.60171 -0.58149 -0.54771 -0.54359 -0.52659 -0.49742 -0.48215 -0.47425 -0.46480 -0.44303 -0.43201 -0.42561 -0.42048 -0.41303 -0.40332 -0.39162 -0.37494 -0.37112 -0.36845 -0.36117 -0.36008 -0.34558 -0.33878 -0.32774 -0.31305 -0.30652 -0.29529 -0.28828 -0.28490 -0.27330 -0.26720 -0.25910 -0.24827 -0.22021 -0.21835 -0.14461 -0.07014 -0.05193 -0.02261 0.04515 0.06643 0.07619 0.07908 0.08397 0.09454 0.10111 0.11170 0.11780 0.12350 0.13242 0.13501 0.14593 0.15011 0.15551 0.16167 0.16430 0.17008 0.17114 0.17388 0.17782 0.18135 0.18819 0.20404 0.21103 0.21797 0.22841 0.23055 0.23765 0.24083 0.25044 0.25587 0.26228 0.26673 0.27480 0.28013 0.28356 0.29229 0.30291 0.30948 0.31042 0.32041 0.32391 0.33508 0.33954 0.35413 0.35700 0.36791 0.37350 0.38227 0.38590 0.39302 0.40121 0.40683 0.42728 0.44277 0.45000 0.47137 0.48597 0.49007 0.49332 0.50279 0.51215 0.51663 0.53735 0.54592 0.56957 0.57981 0.59749 0.60826 0.61279 0.62720 0.65195 0.67713 0.68433 0.70123 0.70875 0.72460 0.74863 0.76090 0.78929 0.81943 0.82838 0.86573 0.89195 0.90091 0.91195 0.92159 0.93476 0.94994 0.97685 0.98326 1.00176 1.01513 1.02706 1.04350 1.04400 1.06888 1.07691 1.08421 1.09616 1.11449 1.13260 1.13932 1.18010 1.19202 1.20743 1.26002 1.26684 1.31112 1.32710 1.38029 1.40887 1.42664 1.46992 1.57063 1.66718 1.74344 22.29022 22.39568 22.51053 22.54398 22.57151 22.60307 22.61244 22.64574 22.65992 22.66453 22.69785 22.76329 31.33999 31.49225 41.44767 41.52473 41.55066 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.196530 -0.264240 -0.249073 -0.432183 0.022920 -0.563656 -0.358262 0.591110 -0.341212 -0.587305 -0.404824 0.201006 0.325753 -0.329082 -0.693270 0.214240 -0.785729 0.215078 0.208173 0.210483 0.204355 0.199454 0.195283 0.293529 0.244302 0.319898 0.213334 0.211251 0.219367 0.360405 0.246271 0.264372 0.244783 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 O N N C C C C C C C C C C C C -0.196530 -0.264240 -0.249073 -0.071778 0.022920 -0.140406 0.056576 0.591110 0.053524 -0.293776 -0.160522 0.201006 0.325753 -0.009184 -0.049318 0.214240 -0.030303 0.00000 -8.24089189e-01 -5.84710942e-01 -1.26754385e-01 2.39926792e+02 -8.04931048e+00 1.85178498e+02 1.62613342e+01 5.67231848e+00 9.27698179e+01 -48.4403 0.0002 0.0005 0.0007 3.2541 5.3228 7.2107 23.3177 40.5039 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 -48.4347 22.9495 40.4224 53.1045 60.9982 84.0345 106.6049 111.1597 143.1192 153.2779 195.8997 213.6415 232.6234 236.0447 288.3622 318.0783 352.1957 374.5089 411.0874 417.8376 434.3774 512.5576 520.9722 572.8923 592.3645 651.8497 665.5295 688.9863 728.7992 732.1041 751.4018 789.1778 814.2205 865.1305 891.0787 893.8964 900.3951 920.9756 934.8295 939.3560 989.1274 1003.0022 1012.4944 1036.1868 1066.5107 1068.6579 1085.1481 1106.0716 1147.0183 1162.7531 1206.6306 1219.1260 1230.1314 1249.6237 1257.4387 1273.3250 1287.3418 1307.3167 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