Gaussian 09 GINC-KIMIK2069 CBGUSER 000110089 EM64L-G09RevD.01 10-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.12929999999994 0 1 AuxInfo=1/0/N:15,16,12,10,13,11,9,14,8,7,6,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:32OOO1NNC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s4;s7s8;s6;s1;s8s10;s2s11;s3s4;s14;s2;s9;s11;s11;s10;s12;s13;s13;s4;s5;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30937.inp" -scrdir="/scratch/" chk=000110089.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 000110089 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 16 16 16 14 14 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 11 12 13 13 14 15 15 15 16 16 16 6 11 13 16 14 8 14 24 7 25 26 7 10 9 9 12 17 12 20 13 18 19 21 22 23 15 27 28 29 30 31 32 1.3629 1.426 1.4225 1.4208 1.2268 1.3953 1.4012 1.0179 1.4122 1.0112 1.0114 1.3947 1.3949 1.3949 1.3949 1.3948 1.088 1.3949 1.0867 1.5167 1.0952 1.0977 1.081 1.0955 1.0963 1.5082 1.0936 1.0936 1.0937 1.0943 1.0933 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 8 8 14 7 7 25 1 1 7 5 5 6 4 4 9 7 7 8 6 6 12 1 1 1 13 13 18 8 8 10 2 2 2 11 11 22 3 3 4 14 14 14 27 27 28 2 2 2 30 30 31 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 16 14 24 24 25 26 26 7 10 10 6 9 9 9 12 12 8 17 17 12 20 20 13 18 19 18 19 19 10 21 21 11 22 23 22 23 23 4 15 15 27 28 29 28 29 29 30 31 32 31 32 32 117.0075 111.4859 128.1253 115.2555 116.6192 120.1612 119.7681 120.0685 120.8972 119.0985 120.0043 120.5786 119.418 120.0034 120.0181 119.9725 120.0094 119.9896 119.9541 120.0563 120.0001 120.7957 119.2023 109.0469 109.1012 110.276 110.1043 109.1312 109.1723 119.9933 124.2752 115.7313 109.0376 109.8847 108.8706 109.9921 109.6829 109.3541 127.444 120.7948 111.7609 109.7338 109.8181 109.848 108.9793 109.5458 108.8958 110.5411 108.3402 110.5403 108.5764 110.1742 108.6031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 6 16 16 16 13 13 13 14 14 24 24 8 8 24 24 25 25 26 26 1 1 10 10 1 1 7 7 5 5 6 6 4 4 12 12 4 4 9 9 6 6 20 20 1 1 1 18 18 18 19 19 19 3 3 3 4 4 4 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 6 6 11 11 11 13 13 13 16 16 16 8 8 8 8 14 14 14 14 7 7 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 7 10 13 18 19 11 22 23 30 31 32 9 12 9 12 3 15 3 15 6 9 6 9 5 9 5 9 12 20 12 20 8 17 8 17 7 17 7 17 10 21 10 21 8 21 8 21 2 22 23 2 22 23 2 22 23 27 28 29 27 28 29 -119.9491 59.9986 149.0416 -90.6678 29.2291 179.0301 -60.3455 59.3944 -61.3771 179.7665 60.8781 179.9989 0.0039 0.0155 -179.9795 0.1873 179.998 -179.8294 -0.0187 179.8684 -0.1332 0.4115 -179.59 -0.0471 179.9545 -179.9943 0.0072 -179.9454 0.5687 0.0028 -179.4831 179.994 -0.0021 -0.0076 179.9963 -179.9971 -0.001 -0.0021 179.994 -179.9929 -0.1146 0.0121 179.8904 -0.0125 -179.9008 179.4816 -0.4067 -60.8735 178.5679 58.2576 179.4551 58.8966 -61.4137 59.6444 -60.9142 178.7756 118.0565 -1.7151 -121.4549 -61.7686 178.4598 58.72 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7140 LenP2D= 23265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.05D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00466 0.00609 0.01159 0.01369 0.01434 0.01642 0.01710 0.01792 0.01862 0.01945 0.02062 0.02079 0.02155 0.02157 0.02166 0.02181 0.02268 0.02293 0.03755 0.05523 0.05751 0.05929 0.06406 0.07097 0.07364 0.08054 0.10142 0.10615 0.11025 0.11225 0.13739 0.14021 0.14836 0.15903 0.15980 0.15997 0.16005 0.16016 0.16060 0.16148 0.16190 0.16362 0.17045 0.17421 0.21582 0.22146 0.23022 0.23279 0.23582 0.23822 0.25105 0.25265 0.26087 0.26649 0.27248 0.30838 0.31425 0.33339 0.33932 0.34116 0.34213 0.34247 0.34321 0.34383 0.34425 0.34448 0.34463 0.35040 0.35193 0.35533 0.37256 0.37436 0.40200 0.41707 0.42341 0.43192 0.44096 0.44713 0.45530 0.45817 0.45962 0.46208 0.46510 0.47716 0.48956 0.52420 0.69367 0.80896 1.02610 RFO step: Lambda=-1.89264222D-06. 1 2 3 0.00209652 0.00000415 0.00000000 0.00001149 0.00001087 0.00001087 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 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 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 2.69285 2.80160 2.77999 2.76441 2.39307 2.70117 2.63641 1.93285 2.62442 1.91967 1.94428 2.70938 2.65132 2.68474 2.68141 2.68171 2.07752 2.67006 2.06997 2.87621 2.09441 2.09193 2.05911 2.10086 2.09866 2.89532 2.09016 2.07780 2.08993 2.09651 2.08111 2.09686 2.02080 1.96852 2.25439 2.00723 2.02156 2.09174 2.11704 2.07303 2.07693 2.09602 2.10793 2.09928 2.13376 2.05012 2.03463 2.14389 2.10465 2.11742 2.07450 2.09118 2.12430 2.06172 2.09710 1.87673 1.90049 1.93503 1.91984 1.92984 1.90169 2.06179 2.09524 2.12615 1.88388 1.91516 1.92202 1.93043 1.90790 1.90446 2.16628 2.13494 1.98196 1.93875 1.89319 1.95015 1.89426 1.88797 1.89843 1.94085 1.85881 1.93941 1.91127 1.90537 1.90740 -1.35747 1.85652 2.50021 -1.70336 0.38867 2.94181 -1.23646 0.86021 -1.05800 -3.13915 1.06836 3.13163 -0.01698 -0.01051 3.12406 -0.00238 3.13507 3.13976 -0.00597 3.10219 -0.04635 0.01770 -3.13084 0.04746 -3.08751 3.11615 -0.01882 3.07938 -0.05027 0.01149 -3.11817 -3.12261 0.00424 0.01223 3.13908 3.13666 0.00995 0.00192 -3.12479 3.13916 -0.00050 -0.00972 3.13381 0.00307 -3.14049 3.13249 -0.01107 -1.29530 2.89255 0.79523 2.92069 0.82536 -1.27196 0.81950 -1.27584 2.91003 1.98316 -0.09736 -2.18994 -1.15438 3.04829 0.95571 0.00000 0.00010 0.00003 -0.00006 -0.00004 -0.00004 0.00003 0.00003 0.00002 -0.00001 0.00002 0.00005 0.00003 0.00004 0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 0.00007 0.00010 -0.00009 0.00004 0.00002 0.00001 0.00003 -0.00006 -0.00001 0.00008 0.00001 -0.00009 -0.00001 0.00000 0.00001 -0.00003 0.00007 -0.00004 0.00001 -0.00003 0.00001 -0.00002 0.00005 -0.00003 0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00002 0.00028 -0.00030 0.00006 -0.00014 -0.00001 0.00003 -0.00003 0.00010 0.00004 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00005 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00010 -0.00001 -0.00010 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00009 -0.00007 -0.00010 0.00000 0.00001 -0.00002 0.00021 0.00027 0.00026 0.00020 0.00007 0.00008 -0.00019 -0.00002 0.00003 0.00000 -0.00009 -0.00007 -0.00016 -0.00017 0.00003 -0.00013 -0.00004 0.00011 -0.00004 -0.00010 -0.00010 -0.00004 -0.00003 -0.00012 -0.00006 -0.00018 0.00000 -0.00004 -0.00003 -0.00008 -0.00003 -0.00008 -0.00056 -0.00029 0.00009 -0.00015 0.00001 0.00018 -0.00036 0.00002 -0.00058 0.00035 0.00024 -0.00031 0.00033 -0.00002 -0.00012 -0.00001 0.00013 -0.00013 0.00022 -0.00008 -0.00023 0.00021 0.00002 -0.00046 0.00009 -0.00021 0.00066 -0.00024 0.00016 0.00001 0.00004 -0.00005 -0.00040 -0.00009 -0.00010 0.00040 -0.00001 0.00019 0.00009 -0.00021 0.00003 0.00003 -0.00013 0.00011 -0.00009 -0.00003 -0.00001 -0.00009 -0.00005 -0.00009 0.00002 0.00015 0.00003 -0.00216 -0.00245 0.00089 0.00146 0.00160 0.00161 0.00180 0.00192 -0.00014 -0.00009 -0.00006 -0.00048 -0.00024 -0.00042 -0.00019 -0.00082 -0.00031 -0.00084 -0.00033 -0.00144 -0.00143 0.00129 0.00131 0.00001 -0.00001 0.00032 0.00030 0.00022 0.00021 -0.00005 -0.00006 -0.00035 -0.00003 -0.00034 -0.00002 0.00036 0.00004 0.00014 -0.00019 -0.00012 -0.00027 0.00012 -0.00003 -0.00016 -0.00001 -0.00015 0.00001 0.00001 0.00012 -0.00035 -0.00020 -0.00009 -0.00057 -0.00068 -0.00057 -0.00105 -0.00106 -0.00098 -0.00108 -0.00163 -0.00155 -0.00165 -0.00022 -0.00025 -0.00015 -0.00015 -0.00003 -0.00006 0.00012 0.00000 0.00003 0.00000 0.00010 0.00003 0.00018 0.00015 -0.00002 0.00009 0.00003 -0.00009 0.00003 0.00009 0.00009 0.00004 0.00003 0.00007 0.00004 0.00012 0.00001 0.00007 0.00000 0.00006 0.00004 0.00005 0.00057 0.00032 -0.00013 0.00016 -0.00002 -0.00017 0.00029 0.00001 0.00053 -0.00031 -0.00024 0.00025 -0.00030 0.00005 0.00012 0.00000 -0.00012 0.00011 -0.00021 0.00010 0.00020 -0.00016 -0.00004 0.00033 -0.00004 0.00022 -0.00057 0.00021 -0.00016 0.00000 0.00000 0.00000 0.00035 0.00006 0.00013 -0.00036 -0.00005 -0.00013 -0.00013 0.00011 0.00002 -0.00023 0.00006 0.00022 -0.00018 0.00010 0.00002 0.00004 0.00000 0.00013 0.00000 -0.00009 -0.00008 0.00231 0.00249 -0.00041 -0.00092 -0.00101 -0.00448 -0.00467 -0.00471 0.00002 0.00000 0.00003 0.00101 0.00098 0.00087 0.00084 0.00031 -0.00044 0.00046 -0.00029 0.00127 0.00115 -0.00139 -0.00151 -0.00010 0.00002 -0.00029 -0.00017 -0.00005 -0.00016 0.00011 0.00000 0.00024 0.00000 0.00013 -0.00011 -0.00003 0.00021 -0.00001 0.00023 -0.00004 -0.00017 -0.00007 -0.00019 0.00002 0.00014 0.00012 0.00025 0.00012 0.00004 0.00045 0.00028 0.00020 0.00062 0.00072 0.00063 0.00105 -0.00528 -0.00497 -0.00517 -0.00454 -0.00423 -0.00443 -0.00001 0.00001 0.00011 0.00005 0.00004 0.00002 -0.00006 -0.00002 0.00005 0.00000 0.00001 -0.00004 0.00002 -0.00003 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00002 -0.00006 0.00001 0.00003 -0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00006 0.00004 -0.00005 0.00005 0.00001 -0.00005 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00005 -0.00002 -0.00013 0.00006 0.00000 0.00009 -0.00003 0.00000 0.00001 0.00004 -0.00005 -0.00004 -0.00002 0.00003 0.00004 -0.00006 0.00006 -0.00001 -0.00007 0.00007 -0.00019 -0.00002 0.00034 -0.00023 0.00004 0.00006 -0.00005 -0.00005 0.00004 0.00002 0.00007 -0.00004 0.00015 0.00004 0.00047 0.00054 0.00059 -0.00287 -0.00287 -0.00279 -0.00012 -0.00009 -0.00003 0.00054 0.00075 0.00044 0.00065 -0.00051 -0.00072 -0.00041 -0.00061 -0.00018 -0.00027 -0.00010 -0.00020 -0.00008 0.00001 0.00003 0.00012 0.00016 0.00005 0.00006 -0.00006 -0.00012 -0.00003 -0.00021 -0.00013 0.00033 0.00025 0.00013 0.00004 -0.00016 -0.00044 0.00005 -0.00022 -0.00015 0.00014 -0.00003 0.00026 0.00013 0.00016 0.00010 0.00008 0.00011 0.00005 0.00003 0.00006 0.00001 -0.00638 -0.00597 -0.00623 -0.00618 -0.00577 -0.00604 2.69284 2.80161 2.78010 2.76447 2.39311 2.70119 2.63634 1.93283 2.62447 1.91967 1.94428 2.70934 2.65133 2.68471 2.68143 2.68168 2.07752 2.67008 2.06997 2.87620 2.09439 2.09193 2.05911 2.10081 2.09863 2.89526 2.09017 2.07783 2.08990 2.09649 2.08111 2.09684 2.02081 1.96855 2.25437 2.00725 2.02156 2.09176 2.11698 2.07306 2.07688 2.09606 2.10794 2.09923 2.13379 2.05015 2.03462 2.14388 2.10466 2.11740 2.07451 2.09119 2.12428 2.06177 2.09708 1.87660 1.90055 1.93504 1.91993 1.92981 1.90170 2.06180 2.09529 2.12610 1.88384 1.91514 1.92205 1.93046 1.90784 1.90451 2.16627 2.13487 1.98203 1.93856 1.89317 1.95049 1.89403 1.88801 1.89849 1.94080 1.85876 1.93945 1.91129 1.90544 1.90735 -1.35732 1.85655 2.50068 -1.70282 0.38926 2.93893 -1.23932 0.85742 -1.05812 -3.13924 1.06832 3.13217 -0.01624 -0.01007 3.12471 -0.00289 3.13436 3.13935 -0.00658 3.10202 -0.04662 0.01760 -3.13104 0.04738 -3.08750 3.11618 -0.01870 3.07955 -0.05023 0.01154 -3.11823 -3.12273 0.00421 0.01201 3.13895 3.13699 0.01020 0.00205 -3.12475 3.13900 -0.00094 -0.00967 3.13358 0.00293 -3.14035 3.13247 -0.01081 -1.29518 2.89270 0.79533 2.92077 0.82547 -1.27191 0.81953 -1.27577 2.91004 1.97678 -0.10333 -2.19618 -1.16056 3.04252 0.94967 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000049 0.008344 0.002097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.361758e-06 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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 11 12 13 13 14 15 15 15 16 16 16 6 11 13 16 14 8 14 24 7 25 26 7 10 9 9 12 17 12 20 13 18 19 21 22 23 15 27 28 29 30 31 32 1.425 1.4825 1.4711 1.4629 1.2664 1.4294 1.3951 1.0228 1.3888 1.0158 1.0289 1.4337 1.403 1.4207 1.4189 1.4191 1.0994 1.4129 1.0954 1.522 1.1083 1.107 1.0896 1.1117 1.1106 1.5321 1.1061 1.0995 1.1059 1.1094 1.1013 1.1096 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 13 8 8 14 7 7 25 1 1 7 5 5 6 4 4 9 7 7 8 6 6 12 1 1 1 13 13 18 8 8 10 2 2 2 11 11 22 3 3 4 14 14 14 27 27 28 2 2 2 30 30 31 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 16 14 24 24 25 26 26 7 10 10 6 9 9 9 12 12 8 17 17 12 20 20 13 18 19 18 19 19 10 21 21 11 22 23 22 23 23 4 15 15 27 28 29 28 29 29 30 31 32 31 32 32 115.7833 112.7879 129.167 115.006 115.827 119.8478 121.2977 118.7756 118.9992 120.0929 120.7756 120.2799 122.2556 117.4634 116.5755 122.8356 120.5876 121.3192 118.8599 119.8155 121.7136 118.1277 120.1552 107.5285 108.8902 110.8693 109.9986 110.5715 108.959 118.1318 120.0487 121.8195 107.9384 109.7306 110.1235 110.6053 109.3145 109.1173 124.1187 122.3231 113.5578 111.0823 108.4718 111.7354 108.5328 108.1726 108.7723 111.2023 106.5021 111.1199 109.5077 109.1699 109.2857 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 6 6 6 16 16 16 13 13 13 14 14 24 24 8 8 24 24 25 25 26 26 1 1 10 10 1 1 7 7 5 5 6 6 4 4 12 12 4 4 9 9 6 6 20 20 1 1 1 18 18 18 19 19 19 3 3 3 4 4 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 6 6 11 11 11 13 13 13 16 16 16 8 8 8 8 14 14 14 14 7 7 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 7 10 13 18 19 11 22 23 30 31 32 9 12 9 12 3 15 3 15 6 9 6 9 5 9 5 9 12 20 12 20 8 17 8 17 7 17 7 17 10 21 10 21 8 21 8 21 2 22 23 2 22 23 2 22 23 27 28 29 27 28 -77.7773 106.3706 143.2515 -97.5954 22.2692 168.5531 -70.8437 49.2864 -60.6187 -179.86 61.2124 179.4289 -0.9731 -0.6023 178.9956 -0.1364 179.6264 179.8951 -0.3421 177.7424 -2.6554 1.014 -179.3839 2.7194 -176.9014 178.5423 -1.0785 176.4356 -2.8805 0.6582 -178.6579 -178.9123 0.243 0.7005 179.8558 179.7176 0.5703 0.11 -179.0373 179.8607 -0.0285 -0.557 179.5538 0.1762 -179.9367 179.4786 -0.6343 -74.2153 165.7307 45.5635 167.3435 47.2895 -72.8778 46.9539 -73.1001 166.7327 113.6265 -5.5783 -125.4744 -66.1412 174.654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 0 208.12929999999994 AuxInfo=1/0/N:15,16,12,10,13,11,9,14,8,7,6,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:32OOO1NNC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s4;s7s8;s6;s1;s8s10;s2s11;s3s4;s14;s2;s9;s11;s11;s10;s12;s13;s13;s4;s5;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.800629 0.000000 6.514280 8.822488 0.000000 5.547643 7.604580 2.357659 0.000000 2.813328 3.692812 6.695520 4.840465 0.000000 1.362853 3.791639 5.267740 4.184920 2.437908 0.000000 2.398907 4.161920 5.349218 3.691057 1.412163 1.394726 0.000000 4.152356 6.280801 3.011045 1.395304 3.702127 2.789616 2.415966 0.000000 3.667165 5.464321 4.390097 2.416629 2.423878 2.415962 1.394940 1.394924 0.000000 2.377376 4.895571 4.188471 3.690619 3.711336 1.394851 2.415897 2.415895 2.789783 0.000000 1.425997 2.393958 7.023269 6.316894 3.855104 2.378210 3.463957 4.959110 4.633465 2.963175 0.000000 3.653104 6.041814 2.863788 2.415965 4.201886 2.416022 2.789771 1.394798 2.416085 1.394930 4.271955 0.000000 2.396936 1.422453 8.506598 7.638814 4.345358 3.600814 4.419294 6.271120 5.719478 4.425052 1.516655 5.723867 0.000000 6.502868 8.684614 1.226773 1.401205 6.164556 5.168676 4.927820 2.514827 3.753353 4.353438 7.147931 2.959104 8.563553 0.000000 7.886925 9.958891 2.382000 2.409313 7.202524 6.532161 6.098679 3.768810 4.791705 5.823487 8.567357 4.436143 9.945777 1.508152 0.000000 4.103202 1.420769 10.239234 8.961474 4.749696 5.163300 5.443722 7.650303 6.750498 6.294277 3.679026 7.453378 2.349981 10.076253 11.323732 0.000000 4.550046 6.030490 4.916740 2.651304 2.647451 3.401629 2.155263 2.156337 1.087992 3.877774 5.534562 3.402425 6.484179 4.051745 4.787195 7.217865 0.000000 2.062774 3.344761 6.976515 6.626564 4.765011 2.889695 4.178896 5.306947 5.231804 3.023776 1.095192 4.364713 2.154433 7.283170 8.757967 4.492840 6.220567 0.000000 2.079265 2.636592 6.654972 5.935499 3.883777 2.496885 3.395296 4.655172 4.387214 2.942472 1.097709 4.046801 2.143935 6.744921 8.119323 3.969053 5.252845 1.787188 0.000000 2.626663 5.103994 4.578210 4.559676 4.597377 2.163036 3.405976 3.395273 3.876412 1.086728 2.854449 2.146163 4.338844 4.994752 6.499838 6.459512 4.964398 2.517336 2.973740 0.000000 4.479661 6.897878 2.184528 2.718996 5.280667 3.364834 3.868563 2.193659 3.422207 2.103232 4.931239 1.080960 6.434106 2.711720 4.212441 8.313824 4.333218 4.817534 4.690288 2.394580 0.000000 3.347328 2.069673 9.046649 8.339203 5.311177 4.455398 5.323579 7.005883 6.554278 5.096589 2.153246 6.371189 1.095503 9.182167 10.574031 2.612028 7.334343 2.483122 2.482770 4.872301 6.981322 0.000000 2.635682 2.057647 8.999144 8.154673 4.693316 3.984179 4.840073 6.762199 6.193133 4.821499 2.149904 6.178599 1.096276 9.080699 10.483099 2.589503 6.961102 2.495098 3.053602 4.660665 6.877629 1.788286 0.000000 6.055855 7.916096 3.213384 1.017905 4.859235 4.710264 3.932832 2.048157 2.543709 4.462200 6.894951 3.303768 8.117866 2.068244 2.465724 9.215732 2.334990 7.323169 6.495278 5.411868 3.722313 8.857659 8.641720 0.000000 3.824311 4.436506 7.017657 4.942112 1.011195 3.349842 2.109893 4.015936 2.627579 4.521600 4.831610 4.785247 5.248428 6.327235 7.189345 5.352226 2.416136 5.761180 4.774347 5.477590 5.860552 6.186121 5.605252 4.749338 0.000000 2.490807 2.894060 7.449702 5.739392 1.011416 2.643640 2.106045 4.515960 3.337369 4.030484 3.443420 4.790432 3.629627 7.019591 8.128436 3.850088 3.654998 4.404406 3.651844 4.748239 5.842852 4.632002 3.881367 5.830153 1.752237 0.000000 8.128108 10.260568 3.076991 2.689018 7.234269 6.775928 6.225382 4.029359 4.890338 6.183346 8.959495 4.836756 10.299649 2.141083 1.093591 11.597514 4.749672 9.187196 8.606382 6.918610 4.729138 11.012303 10.758995 2.503201 7.136541 8.183756 0.000000 8.642982 10.783710 2.507297 3.343797 8.182425 7.310692 7.014509 4.624010 5.759361 6.454298 9.247670 5.062050 10.674023 2.142143 1.093582 12.170199 5.838687 9.336727 8.792684 7.000226 4.622268 11.249967 11.210930 3.538337 8.224417 9.080891 1.780381 0.000000 8.113301 9.940352 3.096419 2.667683 7.204280 6.760541 6.200922 4.011238 4.862410 6.176744 8.726061 4.831505 10.045173 2.142573 1.093652 11.273202 4.713019 9.013612 8.169562 6.920343 4.734984 10.638182 10.666740 2.464965 7.100787 8.154444 1.786698 1.779505 0.000000 4.271770 2.075377 10.671970 9.417874 5.072208 5.457473 5.801274 8.072200 7.165500 6.603060 4.013454 7.828805 2.628995 10.535152 11.811538 1.094317 7.653157 4.701587 4.552397 6.708998 8.684979 3.006554 2.386835 9.689155 5.698718 4.090250 12.018562 12.658846 11.841201 0.000000 4.683433 2.047318 10.571768 9.096019 4.680571 5.573955 5.586281 7.849588 6.817703 6.797358 4.440969 7.840836 3.286494 10.287826 11.444201 1.093328 7.127123 5.362901 4.587399 7.108813 8.766136 3.601174 3.581791 9.232725 5.093265 3.825476 11.679514 12.343781 11.314140 1.776287 0.000000 4.753068 2.075400 10.729322 9.593483 5.655807 5.822177 6.221227 8.292027 7.492360 6.820591 4.021851 7.996970 2.625065 10.639368 11.909051 1.094361 8.005757 4.703476 4.197568 6.871855 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7.251557 6.891007 6.282260 4.109189 4.893876 6.354196 8.979434 5.016342 10.242390 2.196709 1.105943 11.278954 4.667336 9.355575 8.408294 7.165506 4.894759 10.980870 10.760457 2.489019 7.117573 8.232861 1.791509 1.792960 0.000000 4.181572 2.131833 10.559871 9.077906 4.465679 5.285634 5.378506 7.772033 6.734791 6.545094 4.038413 7.704223 2.730684 10.304734 11.505522 1.109425 7.119010 4.813323 4.551933 6.762266 8.676043 3.233293 2.445069 9.204369 4.968166 3.481489 11.548243 12.414968 11.626614 0.000000 4.777185 2.065914 10.628435 8.851346 3.978191 5.557042 5.207385 7.672538 6.431729 6.941763 4.478576 7.908776 3.364506 10.178444 11.226789 1.101274 6.561170 5.427225 4.559501 7.398440 8.962839 3.750832 3.643097 8.791868 4.141281 3.101403 11.247177 12.210933 11.193837 1.805440 0.000000 4.872785 2.130953 11.244945 9.695663 4.945551 5.947616 5.962026 8.407102 7.308641 7.245303 4.166640 8.394961 2.734171 10.952326 12.125285 1.109610 7.626139 4.843693 4.415167 7.483763 9.387329 2.628123 2.978024 9.775485 5.340009 3.947408 12.276590 13.044550 12.102155 1.808460 1.803117 0.000000 1.6924301 0.1913024 0.1753275 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= 185 185 185 185 185 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7116 LenP2D= 23184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.34D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.623960585037 -762.615814216830 0.008146368207 -762.830667361877 -0.214853145047 -762.867957253303 -0.037289891426 -762.946353767984 -0.078396514681 -762.949620822593 -0.003267054610 -762.950036916990 -0.000416094396 -762.950141372995 -0.000104456006 -762.950149821559 -0.000008448564 -762.950148675648 0.000001145912 -762.950148842541 -0.000000166893 -762.950148850031 -0.000000007490 -762.950148910989 -0.000000060958 -762.950148918211 -0.000000007221 -762.950148918549 -0.000000000338 -762.950148918578 -0.000000000030 -762.950148918582 -0.000000000004 -762.950148919 17 7.604140988172e+02 -3.939155885719e+03 1.337877452857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16568349e+00 -1.34365690e+00 4.81965544e-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 8 8 8 7 7 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 0.031078379 -0.018624255 -0.023747565 -0.020831555 -0.018440455 0.009040749 0.009900919 0.052613609 -0.005536978 -0.013312772 -0.002106674 0.002381577 -0.008637239 0.013137483 -0.001040007 -0.019016434 0.021719412 0.001982205 0.025181029 -0.040547843 -0.001974034 -0.002437471 0.008969121 -0.000302826 -0.009957790 -0.005970917 0.000941492 -0.005241624 -0.005838757 0.001233183 0.010026638 0.006637241 0.013034759 0.005567896 0.027474353 -0.002674654 -0.007433560 0.008130259 -0.009084507 -0.005723013 -0.046461177 0.004347076 -0.005758992 -0.003528886 0.001632236 0.008068990 -0.008987881 0.002389319 -0.000800786 -0.006732713 0.000750627 0.001662187 0.010566081 0.000664545 -0.003707918 0.000033170 0.006359908 0.003334602 0.004625811 -0.001084939 -0.011014144 -0.002044798 0.001838537 0.004502355 0.010749001 0.005683184 0.004760572 0.005273757 -0.010027249 -0.003920158 -0.002775153 0.000891823 -0.000031294 -0.002544814 0.000445858 0.005401994 0.003203463 0.001331067 -0.004197115 -0.006706143 -0.004043530 -0.001913779 0.002640470 0.000043268 -0.002467878 -0.006356259 0.005770672 0.008568853 0.001502822 -0.008915615 -0.001213019 -0.005387466 0.001949541 0.009562125 0.005778141 0.005720279 0.052613609 0.012279949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -762.973550112339 -762.973603118133 -0.000053005794 -762.973657086777 -0.000053968644 -762.973648419218 0.000008667559 -762.973657974005 -0.000009554787 -762.973658272063 -0.000000298058 -762.973658309040 -0.000000036977 -762.973658311173 -0.000000002133 -762.973658311442 -0.000000000268 -762.973658311487 -0.000000000045 -762.973658311503 -0.000000000016 -762.973658312 11 7.593125103722e+02 -3.919217519826e+03 1.328625799701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.781911 -18.766944 -18.727822 -14.033211 -13.986313 -9.999089 -9.956709 -9.951904 -9.950222 -9.940985 -9.940528 -9.934547 -9.899637 -9.892522 -9.889455 -9.876512 -0.951841 -0.940556 -0.936263 -0.852855 -0.821699 -0.746704 -0.706952 -0.679464 -0.654997 -0.639528 -0.618744 -0.566259 -0.557111 -0.546758 -0.508034 -0.487432 -0.466873 -0.459022 -0.449911 -0.429688 -0.416716 -0.416386 -0.403569 -0.400034 -0.386324 -0.378333 -0.374105 -0.366357 -0.360931 -0.354954 -0.343566 -0.340159 -0.332235 -0.318106 -0.307958 -0.291947 -0.280254 -0.272125 -0.236442 -0.224771 -0.215375 -0.193783 -0.183793 -0.155374 -0.036003 -0.011916 0.016322 0.032160 0.049707 0.063568 0.080504 0.085415 0.090323 0.102409 0.110514 0.117172 0.128553 0.137908 0.139035 0.150124 0.155328 0.163816 0.164619 0.173834 0.179408 0.180353 0.186774 0.187553 0.195294 0.201887 0.209608 0.218166 0.230939 0.238184 0.243560 0.256540 0.266233 0.273813 0.280799 0.288228 0.294190 0.297194 0.307479 0.316827 0.319407 0.323898 0.327163 0.334897 0.342239 0.356292 0.359314 0.371358 0.386026 0.393707 0.397664 0.404556 0.415578 0.417811 0.425653 0.434651 0.443420 0.447997 0.471976 0.485444 0.511191 0.516750 0.535490 0.543598 0.544930 0.576047 0.602139 0.608346 0.637854 0.657704 0.673430 0.677913 0.695240 0.738845 0.749102 0.776688 0.788795 0.803030 0.829453 0.838535 0.856681 0.868523 0.879796 0.892213 0.911877 0.920485 0.946864 0.949854 0.972162 0.975228 0.997374 1.000053 1.013554 1.031562 1.042048 1.056519 1.077210 1.082304 1.097772 1.105579 1.111612 1.132505 1.153176 1.174973 1.228530 1.246157 1.280674 1.326433 1.346230 1.352760 1.419649 1.453945 1.489695 1.685003 1.720934 1.782962 22.300837 22.421378 22.470602 22.515797 22.565920 22.602444 22.610331 22.615316 22.660404 22.720266 22.795448 31.500771 31.541998 41.502936 41.553265 41.577366 29.118769 29.117347 29.117555 22.044827 22.046309 15.958946 15.958822 15.958244 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-72.3307 -85.8364 -99.2215 16.6379 -3.5550 -0.6572 13.4655 -0.0402 -13.4253 16.6379 -3.5550 -0.6572 141.2685 -30.6393 -5.5550 18.9150 -82.6111 22.9621 -4.7335 -5.0369 6.2093 7.3835 -5842.9580 -702.7220 -223.6143 255.8751 -195.0615 -18.6961 38.3775 -75.9077 70.3146 -1216.3045 -1181.9275 -164.7842 62.6625 -12.9914 2.7544 0 -762.9736583 4.456E-9 6.86E-5 10.011252,-0.0298707,-9.9813813,12.3698869,-2.6430757,-0.4886409 C01 [X(C11H16N2O3)] 1.8108283 -1.588646 1.044225 @ -0.000036743 -0.000059155 -0.000068826 0.000006995 -0.000068625 -0.000028752 0.000112269 -0.000068545 -0.000104543 0.000082695 -0.000005133 0.000045553 -0.000010156 -0.000041142 0.000014251 0.000058376 0.000094163 -0.000028653 0.000024728 -0.000006172 0.000005376 -0.000094517 -0.000072449 -0.000084935 -0.000052286 -0.000016325 0.000001138 -0.000065071 -0.000050337 0.000024969 0.000061513 0.000028589 0.000086521 0.000066685 0.000051314 -0.000013521 -0.000011026 0.000021163 -0.000018637 -0.000200004 0.000413426 0.000162551 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GINC-KIMIK2069 CBGUSER 000110089 EM64L-G09RevD.01 10-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:15,16,12,10,13,11,9,14,8,7,6,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:32OOO1NNC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s4;s7s8;s6;s1;s8s10;s2s11;s3s4;s14;s2;s9;s11;s11;s10;s12;s13;s13;s4;s5;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31920.inp" -scrdir="/scratch/" chk=000110089-Freq.chk nprocshared=4 mem=3GB #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 000110089 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 16 16 16 14 14 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 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 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 (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| 0.000416 0.000078 0.141852 0.030556 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.868582e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.3055722316 192 448 192 60 60 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 32 32 32 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 0 208.12929999999994 AuxInfo=1/0/N:15,16,12,10,13,11,9,14,8,7,6,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:32OOO1NNC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s4;s7s8;s6;s1;s8s10;s2s11;s3s4;s14;s2;s9;s11;s11;s10;s12;s13;s13;s4;s5;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.957235 0.000000 6.686525 9.120668 0.000000 5.671213 7.578926 2.352018 0.000000 2.825820 2.942368 6.756468 4.882792 0.000000 1.424996 3.865454 5.362768 4.247768 2.447918 0.000000 2.463166 3.846939 5.433744 3.746067 1.388781 1.433741 0.000000 4.243840 6.278955 3.008815 1.429397 3.755320 2.820169 2.475386 0.000000 3.742632 5.211934 4.400075 2.423085 2.460309 2.439833 1.420701 1.418942 0.000000 2.450301 5.204783 4.300156 3.764263 3.730305 1.403016 2.466294 2.429206 2.807471 0.000000 1.482540 2.420732 7.555616 6.496263 3.236081 2.463002 3.207894 5.106192 4.501008 3.443907 0.000000 3.755534 6.292546 2.931080 2.501360 4.268035 2.459472 2.879560 1.419100 2.465062 1.412936 4.690617 0.000000 2.423569 1.471106 8.941987 7.731238 3.693457 3.646199 4.144011 6.345329 5.540952 4.775118 1.522024 6.039514 0.000000 6.681195 8.823942 1.266358 1.395126 6.222158 5.276794 5.011147 2.551184 3.768362 4.488216 7.527536 3.082063 8.845350 0.000000 8.074928 10.015206 2.454783 2.449988 7.264703 6.654573 6.188291 3.844875 4.827268 5.977668 8.888176 4.585532 10.164988 1.532136 0.000000 4.166636 1.462865 10.428513 8.832528 4.049797 5.162539 5.095970 7.557243 6.434417 6.497012 3.745179 7.599637 2.443599 10.103240 11.259555 0.000000 4.632502 5.616996 4.894256 2.625202 2.700834 3.438121 2.175954 2.184784 1.099379 3.906799 5.282340 3.457754 6.177230 4.016138 4.762418 6.741036 0.000000 2.119014 3.380837 7.681514 6.929328 4.266504 3.026414 4.022692 5.555542 5.190476 3.620374 1.108312 4.903705 2.167655 7.816581 9.233965 4.590470 6.059901 0.000000 2.143052 2.577144 7.319854 6.082052 2.857753 2.548232 2.896119 4.777615 4.065624 3.571725 1.107002 4.592834 2.173952 7.168193 8.442245 4.017584 4.730143 1.803062 0.000000 2.647978 5.572688 4.760995 4.671322 4.594652 2.148807 3.445071 3.429687 3.902519 1.095384 3.563924 2.179728 4.872516 5.191845 6.718019 6.813809 5.001815 3.442902 3.928978 0.000000 4.640497 7.305902 2.223480 2.751886 5.357596 3.452144 3.969119 2.179384 3.450281 2.192522 5.554323 1.089632 6.943324 2.800386 4.324773 8.613052 4.353776 5.609378 5.505036 2.537807 0.000000 3.391376 2.122345 9.723849 8.558196 4.571242 4.560387 5.052107 7.192857 6.406506 5.608066 2.177950 6.864436 1.111727 9.650541 10.964662 2.794714 7.013422 2.439673 2.613486 5.631632 7.729736 0.000000 2.545301 2.126421 9.226745 8.148778 4.255917 3.936125 4.612061 6.733983 6.019779 4.955164 2.160566 6.296129 1.110561 9.212597 10.578428 2.631918 6.719979 2.585722 3.078598 4.897268 7.143498 1.810518 0.000000 6.135139 7.701753 3.222563 1.022821 4.857756 4.736905 3.939288 2.079751 2.519911 4.508929 6.900638 3.378544 8.035213 2.058123 2.500339 8.897671 2.268622 7.447508 6.390598 5.494462 3.754852 8.858684 8.513438 0.000000 3.841571 3.530955 7.071765 4.984255 1.015846 3.367445 2.089246 4.082566 2.672290 4.550242 4.159386 4.864516 4.502264 6.372009 7.234942 4.459798 2.480068 5.193879 3.645943 5.488522 5.938666 5.298578 5.113714 4.747683 0.000000 2.489396 1.933525 7.543252 5.806787 1.028868 2.670494 2.114672 4.587451 3.393986 4.066083 2.683530 4.872480 2.797535 7.109764 8.220895 3.049423 3.726289 3.783882 2.495045 4.750347 5.948165 3.691114 3.355093 5.851192 1.759762 0.000000 8.346026 10.193954 3.145238 2.796601 7.357847 6.942281 6.370191 4.166807 4.996132 6.366265 9.265639 5.018173 10.451351 2.188601 1.106066 11.352949 4.805181 9.704133 8.862001 7.150144 4.852014 11.315479 10.812163 2.627277 7.254000 8.332718 0.000000 8.829954 10.921739 2.559830 3.364990 8.240970 7.425703 7.099962 4.675799 5.784506 6.598907 9.644213 5.186342 10.976039 2.150324 1.099523 12.193415 5.809364 9.896431 9.233451 7.217490 4.712726 11.756776 11.361642 3.566484 8.267474 9.170957 1.790372 0.000000 8.312608 10.020268 3.214761 2.724164 7.251557 6.891007 6.282260 4.109189 4.893875 6.354195 8.979434 5.016341 10.242389 2.196709 1.105943 11.278953 4.667337 9.355575 8.408293 7.165505 4.894758 10.980870 10.760457 2.489019 7.117573 8.232861 1.791509 1.792960 0.000000 4.181572 2.131833 10.559871 9.077905 4.465679 5.285634 5.378506 7.772032 6.734790 6.545094 4.038413 7.704222 2.730684 10.304734 11.505522 1.109426 7.119009 4.813322 4.551933 6.762266 8.676042 3.233293 2.445068 9.204369 4.968165 3.481488 11.548242 12.414968 11.626614 0.000000 4.777184 2.065913 10.628435 8.851346 3.978191 5.557041 5.207385 7.672537 6.431729 6.941762 4.478576 7.908775 3.364505 10.178443 11.226789 1.101274 6.561169 5.427225 4.559501 7.398440 8.962838 3.750831 3.643096 8.791867 4.141281 3.101402 11.247177 12.210933 11.193837 1.805440 0.000000 4.872785 2.130953 11.244946 9.695663 4.945551 5.947616 5.962026 8.407102 7.308642 7.245303 4.166640 8.394961 2.734172 10.952326 12.125285 1.109610 7.626139 4.843693 4.415167 7.483763 9.387329 2.628123 2.978024 9.775485 5.340009 3.947408 12.276590 13.044550 12.102155 1.808460 1.803117 0.000000 C11H16N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:15,16,12,10,13,11,9,14,8,7,6,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:32OOO1NNC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s4;s7s8;s6;s1;s8s10;s2s11;s3s4;s14;s2;s9;s11;s11;s10;s12;s13;s13;s4;s5;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6924303 0.1913024 0.1753275 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= 8256 NPrTT= 42000 LenC2= 7116 LenP2D= 23184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.34D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.665671178938 -762.598503167276 0.067168011662 -762.837120918120 -0.238617750844 -762.877365389326 -0.040244471206 -762.968726286778 -0.091360897452 -762.972803953840 -0.004077667062 -762.973498402144 -0.000694448304 -762.973633349665 -0.000134947521 -762.973645316335 -0.000011966670 -762.973622052258 0.000023264077 -762.973622116649 -0.000000064391 -762.973622234293 -0.000000117644 -762.973622325963 -0.000000091670 -762.973622346363 -0.000000020400 -762.973622347457 -0.000000001094 -762.973622347465 -0.000000000008 -762.973622347470 -0.000000000006 -762.973622347 17 7.593126950993e+02 -3.919217948305e+03 1.328626058627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256590. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.00D-15 1.01D-09 XBig12= 4.32D+02 1.16D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 1.29D+02 1.95D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 4.49D-01 5.40D-02. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 2.23D-04 1.34D-03. 62 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 2.41D-08 1.74D-05. 5 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 1.36D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 5.69D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 453 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.369 -2.794 146.330 -0.427 -2.298 82.451 368.858 -27.854 302.184 -2.629 -14.717 129.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1521.200S 2017-08-10T00:56:19.000+02:00 -18.78190 -18.76693 -18.72782 -14.03321 -13.98631 -9.99909 -9.95671 -9.95190 -9.95023 -9.94099 -9.94051 -9.93454 -9.89964 -9.89252 -9.88945 -9.87650 -0.95184 -0.94056 -0.93626 -0.85285 -0.82170 -0.74670 -0.70695 -0.67946 -0.65499 -0.63953 -0.61874 -0.56626 -0.55711 -0.54676 -0.50803 -0.48743 -0.46687 -0.45902 -0.44991 -0.42969 -0.41672 -0.41639 -0.40357 -0.40003 -0.38632 -0.37833 -0.37410 -0.36636 -0.36093 -0.35495 -0.34357 -0.34016 -0.33224 -0.31810 -0.30795 -0.29194 -0.28025 -0.27212 -0.23644 -0.22476 -0.21537 -0.19379 -0.18379 -0.15537 -0.03600 -0.01191 0.01632 0.03217 0.04971 0.06357 0.08050 0.08542 0.09033 0.10241 0.11052 0.11718 0.12856 0.13790 0.13903 0.15011 0.15532 0.16381 0.16460 0.17383 0.17940 0.18036 0.18677 0.18755 0.19529 0.20186 0.20961 0.21816 0.23095 0.23818 0.24355 0.25654 0.26624 0.27382 0.28081 0.28825 0.29414 0.29720 0.30749 0.31685 0.31941 0.32390 0.32711 0.33493 0.34225 0.35630 0.35932 0.37137 0.38603 0.39373 0.39764 0.40457 0.41558 0.41780 0.42569 0.43467 0.44342 0.44804 0.47199 0.48544 0.51119 0.51674 0.53550 0.54358 0.54493 0.57605 0.60216 0.60837 0.63784 0.65761 0.67341 0.67784 0.69525 0.73886 0.74912 0.77670 0.78879 0.80305 0.82946 0.83855 0.85667 0.86854 0.87980 0.89222 0.91188 0.92049 0.94688 0.94984 0.97216 0.97522 0.99738 1.00006 1.01355 1.03159 1.04207 1.05652 1.07722 1.08230 1.09777 1.10556 1.11162 1.13249 1.15318 1.17498 1.22851 1.24616 1.28071 1.32643 1.34625 1.35279 1.41966 1.45394 1.48969 1.68499 1.72093 1.78297 22.30084 22.42137 22.47060 22.51579 22.56593 22.60245 22.61033 22.61531 22.66041 22.72027 22.79545 31.50077 31.54200 41.50294 41.55326 41.57738 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 O O O N N 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 -0.304858 -0.315185 -0.259844 -0.448229 -0.727931 0.149684 0.395917 0.568691 -0.669240 -0.327574 -0.314090 -0.400410 -0.237614 0.203619 -0.802269 -0.487802 0.203673 0.213612 0.233707 0.237866 0.304687 0.196230 0.215134 0.303178 0.285607 0.391880 0.237733 0.266705 0.229005 0.216631 0.231289 0.210195 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C C C C C -0.304858 -0.315185 -0.259844 -0.145051 -0.050444 0.149684 0.395917 0.568691 -0.465566 -0.089707 0.133230 -0.095723 0.173750 0.203619 -0.068825 0.170313 0.00000 1.82507996e+00 -1.77871162e+00 6.31485827e-01 2.37369126e+02 -2.79381437e+00 1.46329974e+02 -4.26814376e-01 -2.29761227e+00 8.24506894e+01 -80.9564 -15.0776 -0.0009 -0.0009 -0.0001 3.4582 3.9776 29.7486 53.5314 1 2 3 4 5 6 7 8 9 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