Gaussian 09 GINC-KIMIK2029 CBGUSER 000091726 EM64L-G09RevD.01 18-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:16,14,15,12,13,7,8,17,9,10,11,6,5,4,1,2,3/E:(2,3)(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.3,11.3,13.1,14.2/rA:29OOON2N1CCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;s3;;s1s2;s1;s2s7;s3s6;;s4s10;s10;s10;s12;s13;s14s15;s5s11;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11156.inp" -scrdir="/scratch/" chk=000091726.chk nprocshared=4 mem=7GB #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 000091726 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 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 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 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 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 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 6 7 6 8 4 9 11 17 9 18 8 19 20 21 22 23 24 11 12 13 17 14 25 15 26 16 27 16 28 29 1.4341 1.4273 1.4335 1.4264 1.4006 1.4189 1.2931 1.1606 1.5166 1.0958 1.5041 1.0927 1.0953 1.0927 1.0954 1.0966 1.0972 1.4684 1.3878 1.3879 1.4406 1.3948 1.0852 1.3948 1.0864 1.3947 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 3 1 1 1 2 2 9 1 1 1 8 8 19 2 2 2 7 7 21 3 3 3 6 6 23 11 11 12 4 4 10 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 9 11 2 9 18 9 18 18 8 19 20 19 20 20 7 21 22 21 22 22 6 23 24 23 24 24 12 13 13 10 17 17 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29 104.704 104.1583 108.1568 111.6403 109.9501 109.9218 107.5522 109.3954 109.2689 110.7294 103.5021 110.7747 107.9916 113.4486 111.5417 109.3452 103.0926 110.8176 108.1604 113.4376 111.6472 109.4366 108.901 110.2613 109.1701 110.2757 110.1225 108.0973 119.4864 119.499 121.0146 130.3478 110.7883 118.8629 119.4946 123.135 117.3704 119.486 121.4946 119.0194 120.0031 120.0391 119.9578 120.0 120.0147 119.9853 120.0017 120.0008 119.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 5 5 17 17 11 11 1 1 -1 -2 180.0941 estimate D2E/DX2|estimate D2E/DX2 179.9323 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 7 7 7 6 6 6 8 8 8 6 6 6 9 4 4 4 3 3 1 1 1 2 2 2 18 18 18 1 1 1 19 19 19 20 20 20 12 12 13 13 11 11 13 13 11 11 12 12 10 10 25 25 10 10 26 26 12 12 27 27 13 13 28 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 7 7 7 6 6 6 8 8 8 4 9 9 9 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 9 18 8 19 20 1 9 18 7 21 22 11 6 23 24 10 17 3 23 24 3 23 24 3 23 24 2 21 22 2 21 22 2 21 22 4 17 4 17 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 8.858 -111.6279 127.7413 -28.5594 -150.4829 89.8005 15.7645 136.5679 -102.0598 -32.623 -154.3124 85.7283 -179.9942 -179.9979 -58.8773 59.7358 -179.6258 0.0028 -60.4762 178.412 59.2005 178.7032 57.5914 -61.6201 58.2181 -62.8938 177.8948 38.6987 158.6004 -77.1871 158.8154 -81.2829 42.9296 -77.1692 42.7325 166.9449 179.5965 -0.007 -0.4262 179.9702 179.9845 -0.0128 0.0076 -179.9897 -179.9847 0.0098 -0.0078 179.9867 -0.0014 179.9928 179.9961 -0.0097 0.0018 -179.9986 -179.9928 0.0067 -0.0046 179.9987 -179.9988 0.0045 0.0043 -179.9989 -179.9953 0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 6795 LenP2D= 22257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.67D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00222 0.00275 0.00935 0.01192 0.01889 0.02097 0.02156 0.02157 0.02158 0.02160 0.02179 0.02199 0.02208 0.02291 0.03575 0.04432 0.04774 0.05124 0.05328 0.05603 0.05713 0.05818 0.06234 0.06769 0.07553 0.08072 0.09273 0.09719 0.11035 0.11104 0.11332 0.11853 0.13596 0.15395 0.15995 0.16000 0.16010 0.16018 0.16575 0.20458 0.21133 0.21896 0.22008 0.22622 0.23357 0.24327 0.25076 0.26012 0.26522 0.29891 0.30666 0.32766 0.33966 0.34030 0.34101 0.34190 0.34492 0.34537 0.34982 0.35197 0.35258 0.35266 0.35274 0.35433 0.36176 0.37131 0.37993 0.39130 0.40288 0.42226 0.42370 0.42492 0.43190 0.46465 0.46612 0.47547 0.49844 0.51678 0.74752 1.25939 RFO step: Lambda=-2.42921085D-08. 1 2 3 0.00158633 0.00000144 0.00000000 0.00000084 0.00000037 0.00000037 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 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 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 2.77708 2.80373 2.79768 2.80547 2.71187 2.80255 2.51776 2.25893 2.89050 2.08879 2.90652 2.07921 2.09375 2.08081 2.09096 2.08752 2.08601 2.80485 2.68600 2.69065 2.73296 2.66713 2.07092 2.65922 2.06774 2.67009 2.06962 2.67812 2.07015 2.07010 1.85380 1.86080 1.89345 1.94721 1.87362 1.98271 1.85921 1.84719 1.94904 1.95227 1.78429 1.86512 1.93445 1.99909 1.94853 1.92563 1.79252 1.86752 1.92083 1.99847 1.94685 1.93030 1.85550 1.90699 1.91669 1.91812 1.94245 1.92276 2.09797 2.10430 2.08091 2.07299 2.13308 2.07711 2.09965 2.09288 2.09065 2.09716 2.07919 2.10684 2.09858 2.08777 2.09684 2.10173 2.08879 2.09267 2.08834 2.09773 2.09712 3.15234 3.14073 0.28858 -1.74730 2.37865 -0.58964 -2.69537 1.48900 0.14639 2.26945 -1.88537 -0.50263 -2.61271 1.57231 3.12336 3.10278 -1.11127 0.99950 3.13680 -0.00819 -1.37466 2.84674 0.71191 2.85725 0.79546 -1.33937 0.73096 -1.33083 2.81753 0.66751 2.68518 -1.38913 2.67758 -1.58793 0.62095 -1.40120 0.61648 2.82535 3.14115 0.00284 -0.00055 -3.13886 3.14138 0.00007 -0.00010 -3.14141 -3.14150 0.00045 -0.00002 -3.14126 0.00000 -3.14148 3.14131 -0.00017 0.00024 -3.14129 3.14147 -0.00006 0.00023 -3.14141 -3.14148 0.00007 -0.00034 3.14129 3.14119 -0.00036 0.00006 0.00000 -0.00005 0.00000 -0.00004 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00005 -0.00010 -0.00009 -0.00014 0.00002 0.00000 -0.00002 -0.00008 -0.00005 0.00001 -0.00004 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00017 0.00002 0.00002 0.00006 -0.00006 0.00007 -0.00014 0.00012 0.00009 -0.00009 -0.00008 0.00004 -0.00001 0.00015 -0.00017 0.00006 -0.00011 0.00007 -0.00004 0.00008 -0.00010 0.00008 -0.00004 0.00000 -0.00004 -0.00006 0.00013 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00005 -0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00008 -0.00005 0.00043 0.00027 0.00044 -0.00053 -0.00068 -0.00078 -0.00014 -0.00002 0.00001 -0.00019 -0.00026 -0.00038 0.00026 0.00219 0.00210 0.00208 0.00000 0.00029 -0.00015 -0.00010 -0.00016 -0.00020 -0.00015 -0.00021 -0.00035 -0.00030 -0.00035 0.00046 0.00051 0.00061 0.00052 0.00058 0.00068 0.00059 0.00065 0.00075 -0.00017 -0.00044 -0.00015 -0.00042 0.00006 0.00008 0.00005 0.00006 -0.00008 -0.00008 -0.00007 -0.00006 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00003 -0.00003 -0.00001 0.00002 0.00001 0.00004 0.00003 0.00004 0.00004 -0.00002 0.00007 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 -0.00006 0.00002 0.00000 0.00003 -0.00002 -0.00009 0.00002 0.00007 -0.00005 -0.00002 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00005 -0.00002 0.00001 0.00001 0.00003 0.00008 -0.00005 0.00002 -0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00003 0.00042 0.00052 0.00043 -0.00031 -0.00030 -0.00032 -0.00037 -0.00038 -0.00035 0.00016 0.00016 0.00017 0.00015 0.00034 0.00034 0.00027 -0.00020 -0.00036 0.00002 0.00004 0.00010 0.00007 0.00009 0.00014 0.00007 0.00009 0.00014 0.00009 0.00004 0.00010 0.00004 -0.00001 0.00005 0.00010 0.00005 0.00012 -0.00033 -0.00018 -0.00029 -0.00013 0.00005 0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00003 -0.00004 -0.00003 -0.00002 0.00000 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00021 -0.00002 -0.00012 -0.00002 -0.00014 0.00002 0.00001 -0.00002 -0.00010 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00023 0.00003 -0.00003 0.00008 -0.00006 0.00010 -0.00016 0.00003 0.00011 -0.00002 -0.00013 0.00001 0.00000 0.00017 -0.00015 0.00009 -0.00011 0.00002 -0.00006 0.00010 -0.00008 0.00011 0.00004 -0.00004 -0.00003 -0.00008 0.00015 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00085 0.00079 0.00087 -0.00085 -0.00098 -0.00110 -0.00050 -0.00040 -0.00034 -0.00003 -0.00010 -0.00021 0.00041 0.00254 0.00244 0.00235 -0.00019 -0.00007 -0.00013 -0.00006 -0.00006 -0.00014 -0.00007 -0.00006 -0.00028 -0.00021 -0.00021 0.00055 0.00056 0.00072 0.00057 0.00057 0.00073 0.00070 0.00070 0.00086 -0.00050 -0.00062 -0.00044 -0.00056 0.00012 0.00009 0.00006 0.00003 -0.00009 -0.00011 -0.00003 -0.00005 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00003 2.77729 2.80371 2.79756 2.80546 2.71173 2.80256 2.51777 2.25891 2.89040 2.08874 2.90651 2.07916 2.09374 2.08078 2.09093 2.08751 2.08600 2.80486 2.68598 2.69064 2.73291 2.66712 2.07091 2.65921 2.06773 2.67008 2.06961 2.67810 2.07014 2.07009 1.85356 1.86083 1.89341 1.94729 1.87357 1.98281 1.85905 1.84722 1.94915 1.95225 1.78416 1.86514 1.93446 1.99926 1.94837 1.92572 1.79241 1.86754 1.92077 1.99857 1.94676 1.93041 1.85553 1.90695 1.91666 1.91804 1.94260 1.92272 2.09797 2.10429 2.08092 2.07298 2.13312 2.07708 2.09964 2.09289 2.09065 2.09715 2.07917 2.10686 2.09858 2.08776 2.09684 2.10174 2.08879 2.09266 2.08833 2.09774 2.09712 3.15234 3.14072 0.28942 -1.74651 2.37952 -0.59049 -2.69635 1.48791 0.14589 2.26905 -1.88571 -0.50266 -2.61281 1.57210 3.12378 3.10532 -1.10884 1.00185 3.13660 -0.00826 -1.37479 2.84668 0.71185 2.85711 0.79539 -1.33943 0.73067 -1.33105 2.81732 0.66806 2.68574 -1.38841 2.67815 -1.58736 0.62168 -1.40050 0.61718 2.82622 3.14065 0.00222 -0.00099 -3.13942 3.14150 0.00017 -0.00004 -3.14138 3.14159 0.00033 -0.00005 -3.14131 -0.00004 -3.14150 3.14129 -0.00017 0.00023 -3.14131 3.14148 -0.00006 0.00022 -3.14141 -3.14151 0.00005 -0.00031 3.14132 3.14122 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.006577 0.001586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.305216e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 6 7 6 8 4 9 11 17 9 18 8 19 20 21 22 23 24 11 12 13 17 14 25 15 26 16 27 16 28 29 1.4696 1.4837 1.4805 1.4846 1.4351 1.483 1.3323 1.1954 1.5296 1.1053 1.5381 1.1003 1.108 1.1011 1.1065 1.1047 1.1039 1.4843 1.4214 1.4238 1.4462 1.4114 1.0959 1.4072 1.0942 1.4129 1.0952 1.4172 1.0955 1.0955 -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 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 6 6 4 3 1 1 1 2 2 9 1 1 1 8 8 19 2 2 2 7 7 21 3 3 3 6 6 23 11 11 12 4 4 10 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 9 11 2 9 18 9 18 18 8 19 20 19 20 20 7 21 22 21 22 22 6 23 24 23 24 24 12 13 13 10 17 17 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29 106.2147 106.6161 108.4865 111.5669 107.3507 113.6008 106.5248 105.8359 111.6717 111.8568 102.2325 106.8636 110.8361 114.5395 111.6424 110.3306 102.7039 107.0011 110.0552 114.504 111.5461 110.5982 106.3121 109.2627 109.8182 109.9001 111.2942 110.1661 120.2047 120.5677 119.2276 118.7734 122.2166 119.0097 120.3011 119.9134 119.7856 120.1586 119.1286 120.7128 120.2398 119.6203 120.14 120.4202 119.6789 119.9009 119.6528 120.1908 120.1564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 5 17 11 1 -1 180.6158 -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 7 7 7 6 6 6 8 8 8 6 6 6 9 4 4 4 3 3 1 1 1 2 2 2 18 18 18 1 1 1 19 19 19 20 20 20 12 12 13 13 11 11 13 13 11 11 12 12 10 10 25 25 10 10 26 26 12 12 27 27 13 13 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 7 7 7 6 6 6 8 8 8 4 9 9 9 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 9 18 8 19 20 1 9 18 7 21 22 11 6 23 24 10 17 3 23 24 3 23 24 3 23 24 2 21 22 2 21 22 2 21 22 4 17 4 17 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 16.5342 -100.1129 136.2867 -33.7841 -154.4334 85.3136 8.3875 130.0301 -108.0236 -28.7988 -149.6975 90.0868 178.9555 177.7764 -63.6713 57.2673 179.7251 -0.4692 -78.762 163.106 40.7896 163.7083 45.5763 -76.7401 41.8809 -76.2511 161.4324 38.2453 153.8494 -79.5912 153.4143 -90.9816 35.5778 -80.2826 35.3215 161.8809 179.9747 0.1627 -0.0317 -179.8437 179.988 0.0042 -0.0057 -179.9895 180.0052 0.0255 -0.0011 -179.9808 -0.0003 -179.9937 179.9836 -0.0098 0.0139 -179.9829 179.9932 -0.0035 0.0129 -179.9893 -179.9937 0.004 -0.0198 179.9825 179.977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:16,14,15,12,13,7,8,17,9,10,11,6,5,4,1,2,3/E:(2,3)(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.3,11.3,13.1,14.2/rA:29OOON2N1CCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;s3;;s1s2;s1;s2s7;s3s6;;s4s10;s10;s10;s12;s13;s14s15;s5s11;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348277 0.000000 2.812798 3.643214 0.000000 4.093074 4.691013 1.400621 0.000000 4.545620 6.160326 2.958288 3.290789 0.000000 1.434116 1.433475 2.389037 3.627106 4.731719 0.000000 1.427308 2.295434 4.017932 5.160756 5.917154 2.265617 0.000000 2.302629 1.426399 4.533898 5.680355 6.732762 2.256046 1.504125 0.000000 2.416426 2.408109 1.418859 2.283298 4.324810 1.516638 3.277345 3.472604 0.000000 6.311763 7.188426 3.671634 2.507441 3.550472 6.047183 7.444064 8.125379 4.784900 0.000000 4.879546 5.819941 2.229308 1.293140 2.601131 4.617414 6.062686 6.724609 3.447363 1.468427 0.000000 7.158801 8.279128 4.654575 3.707353 3.570161 7.035553 8.365477 9.140069 5.914814 1.387826 2.467496 0.000000 7.014442 7.564975 4.367646 2.997336 4.874326 6.609607 8.004221 8.585987 5.187648 1.387913 2.467729 2.416055 0.000000 8.507155 9.557886 5.970673 4.901828 4.918503 8.359547 9.674808 10.449810 7.165461 2.403636 3.746487 1.394764 2.789765 0.000000 8.386099 8.946486 5.749855 4.389534 5.933338 8.004441 9.364273 9.968876 6.578109 2.403674 3.746662 2.789666 1.394843 2.415937 0.000000 9.050480 9.854029 6.430167 5.175908 5.951488 8.784564 10.122097 10.822119 7.449005 2.775466 4.243893 2.415788 2.416036 1.394704 1.394956 0.000000 4.515038 5.869309 2.321368 2.251603 1.160576 4.498122 5.840014 6.602777 3.739470 2.504737 1.440557 2.847421 3.769032 4.242018 4.908410 5.097712 0.000000 2.050660 2.071774 2.644253 3.942892 4.524983 1.095763 3.047405 2.859594 2.162717 6.215483 4.775188 7.092125 6.896196 8.440040 8.276146 8.962850 4.453810 0.000000 2.082680 3.263317 4.833314 6.013043 6.314920 3.190927 1.092693 2.182749 4.274536 8.168771 6.792343 8.982099 8.820439 10.302235 10.161664 10.836389 6.401858 3.785257 0.000000 2.050065 2.703680 4.078295 4.995379 6.163402 2.744964 1.095341 2.161489 3.288029 7.226428 5.943195 8.216497 7.649544 9.458399 8.970364 9.794927 5.925557 3.726124 1.785133 0.000000 3.268687 2.082438 5.381415 6.406101 7.725421 3.197300 2.182643 1.092727 4.198853 8.869065 7.519215 9.949834 9.206863 11.221010 10.567881 11.500120 7.522825 3.871118 2.709107 2.454099 0.000000 2.712977 2.051480 5.049794 6.307697 6.952998 2.699556 2.162858 1.095424 4.127246 8.713386 7.270871 9.646710 9.279202 10.993622 10.672672 11.457917 6.976922 2.903883 2.456973 3.071432 1.786238 0.000000 3.367268 2.650494 2.072033 2.531753 4.912104 2.157638 4.119285 3.968575 1.096598 4.939183 3.738666 6.140720 5.161185 7.314694 6.514237 7.474550 4.233621 2.523226 5.158496 4.143458 4.590407 4.568930 0.000000 2.671012 2.680096 2.058970 2.522678 4.894151 2.156142 3.169033 3.539240 1.097182 4.930932 3.725930 6.131371 5.157583 7.307654 6.512289 7.470661 4.216643 3.070675 4.184661 2.815454 4.057062 4.407932 1.775899 0.000000 6.979264 8.312652 4.679469 4.020804 2.908736 6.980544 8.251794 9.081970 6.046124 2.179532 2.728946 1.085245 3.416432 2.124831 3.874088 3.380764 2.518085 6.935736 8.770445 8.212692 9.962500 9.491601 6.377775 6.365985 0.000000 6.680414 6.955063 4.121413 2.727225 5.289269 6.157234 7.551718 8.023344 4.665559 2.163813 2.701535 3.407129 1.086423 3.876073 2.143863 3.393873 4.132670 6.540738 8.441592 7.134102 8.556438 8.779301 4.530754 4.529466 4.329973 0.000000 9.252664 10.433482 6.805668 5.839418 5.345757 9.181452 10.455657 11.279724 8.066733 3.389453 4.619900 2.154465 3.875891 1.086127 3.399928 2.153546 4.866762 9.201713 11.017703 10.282434 12.089264 11.773412 8.257129 8.249354 2.437514 4.962187 0.000000 9.053677 9.419719 6.458377 5.062692 6.939719 8.599960 9.939795 10.476685 7.121220 3.389342 4.619922 3.875777 2.154263 3.400059 1.086111 2.154053 5.875989 8.932739 10.782702 9.472439 10.992458 11.235611 6.963464 6.964129 4.960125 2.465188 4.296594 0.000000 10.127665 10.912072 7.513050 6.245589 6.967229 9.861571 11.183030 11.887296 8.510936 3.861581 5.330008 3.400040 3.400259 2.153994 2.154185 1.086115 6.155895 10.042173 11.893749 10.827898 12.546674 12.535634 8.507600 8.504727 4.270541 4.288082 2.480145 2.480787 0.000000 1.4983718 0.1741298 0.1615831 -10.00452 -9.98056 -9.95786 -9.95453 -9.95396 -9.94343 -9.93941 -9.91876 -9.91769 -9.91736 -9.91690 -9.91662 -1.04830 -1.03098 -0.93602 -0.86558 -0.83975 -0.80423 -0.73744 -0.71284 -0.69784 -0.65406 -0.61540 -0.59218 -0.57592 -0.55604 -0.55126 -0.51490 -0.49587 -0.48892 -0.46674 -0.44417 -0.43905 -0.43196 -0.41946 -0.40969 -0.39980 -0.39204 -0.39146 -0.38491 -0.36756 -0.36473 -0.34169 -0.32492 -0.32129 -0.31333 -0.30558 -0.30408 -0.29879 -0.29592 -0.26734 -0.24985 -0.24498 -0.23692 -0.21812 -0.21569 -0.10372 -0.05055 -0.03224 -0.00042 0.01884 0.05576 0.06051 0.06943 0.08875 0.09419 0.09861 0.10640 0.12213 0.12236 0.12533 0.13215 0.13663 0.14255 0.14745 0.15602 0.16246 0.16821 0.17213 0.18285 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-0.26941 0.21374 1.17427 0.81386 0.77389 0.35047 0.94046 0.85269 0.83857 -0.03578 0.12850 0.20151 1.17433 0.81397 0.75396 0.55271 0.93045 0.95314 0.75813 0.01719 0.16198 0.22510 1.17432 0.81401 0.75305 0.53972 0.94451 0.93959 0.75658 0.11513 0.12508 0.22003 1.17437 0.81409 0.75605 0.51328 0.93406 0.93810 0.75471 0.05724 0.06347 0.23598 1.17438 0.81411 0.75629 0.51518 0.92442 0.94752 0.75380 -0.02652 0.13261 0.23672 1.17439 0.81412 0.75898 0.51065 0.94887 0.92322 0.74876 0.14810 -0.02486 0.23308 1.17454 0.81351 0.78757 0.30449 0.81326 0.94290 0.80752 0.20602 0.16646 0.20281 0.52204 0.23705 0.51682 0.24523 0.52059 0.26654 0.51712 0.24240 0.51960 0.26196 0.51469 0.25622 0.51547 0.25973 0.51668 0.21862 0.51676 0.21511 0.51943 0.24061 0.51977 0.24156 0.51965 0.24018 -0.0964 -3.2013 1.1719 3.4104 -61.1429 -105.6205 -98.6067 0.1992 -5.3178 -1.7780 27.3138 -17.1638 -10.1500 0.1992 -5.3178 -1.7780 -25.7685 -30.8089 -3.4743 37.5286 7.5053 47.4362 -17.4296 4.8482 5.7477 9.1548 -5920.3732 -903.2928 -247.3444 -65.3543 -166.7353 -34.2526 7.5634 -10.1359 3.0891 -1315.1028 -1314.9144 -185.2074 -57.5431 -3.0776 -6.2705 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:16,14,15,12,13,7,8,17,9,10,11,6,5,4,1,2,3/E:(2,3)(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.3,11.3,13.1,14.2/rA:29OOON2N1CCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;s3;;s1s2;s1;s2s7;s3s6;;s4s10;s10;s10;s12;s13;s14s15;s5s11;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376775 0.000000 3.084787 3.670052 0.000000 4.339003 4.755208 1.435058 0.000000 5.521395 6.708239 3.398034 3.540163 0.000000 1.469565 1.480471 2.411086 3.688674 5.288845 0.000000 1.483670 2.360922 4.270084 5.363194 6.962233 2.361899 0.000000 2.352430 1.484592 4.702240 5.835509 7.580572 2.377565 1.538064 0.000000 2.509812 2.401527 1.483044 2.368221 4.857522 1.529589 3.305568 3.503665 0.000000 6.587274 7.174867 3.684197 2.425274 3.598921 6.066882 7.665327 8.247465 4.793419 0.000000 5.217607 5.905201 2.289142 1.332342 2.641557 4.699833 6.391539 6.955984 3.568586 1.484265 0.000000 7.656165 8.412887 4.805884 3.716354 3.636257 7.216703 8.826820 9.464832 6.058241 1.421369 2.519139 0.000000 7.073686 7.381306 4.280025 2.850276 4.964620 6.480637 7.947402 8.467482 5.037599 1.423833 2.525837 2.454372 0.000000 8.950451 9.627864 6.093960 4.881924 5.000362 8.496924 10.053039 10.694959 7.250080 2.456954 3.814725 1.411384 2.828804 0.000000 8.454776 8.739430 5.685137 4.257120 6.028849 7.878863 9.288654 9.821861 6.419983 2.453718 3.814511 2.824928 1.407201 2.446685 0.000000 9.308650 9.778240 6.467039 5.103759 6.050918 8.792004 10.264844 10.860738 7.410061 2.840124 4.324381 2.448895 2.451170 1.412950 1.417201 0.000000 5.216139 6.213891 2.633225 2.433351 1.195374 4.849582 6.573077 7.178657 4.111697 2.525193 1.446222 2.900930 3.830174 4.312218 4.978886 5.179685 0.000000 2.074953 2.149926 2.542140 3.927286 4.847542 1.105338 3.188619 3.055170 2.195514 6.160513 4.724846 7.182356 6.757254 8.518447 8.159862 8.953510 4.602289 0.000000 2.087818 3.328834 5.098838 6.227028 7.454750 3.267862 1.100268 2.232019 4.304387 8.443424 7.152614 9.529949 8.802228 10.774311 10.134182 11.052308 7.193527 3.910863 0.000000 2.144361 2.796760 4.332971 5.182126 7.211173 2.839058 1.107964 2.202323 3.285341 7.417050 6.279221 8.638100 7.531270 9.775630 8.811912 9.858719 6.670520 3.846362 1.812529 0.000000 3.323636 2.091034 5.464690 6.452479 8.520346 3.267002 2.232254 1.101118 4.122479 8.860060 7.657145 10.142605 8.921930 11.309248 10.228161 11.353754 8.027807 4.026130 2.837423 2.481321 0.000000 2.779300 2.134236 5.288591 6.545214 7.866289 2.886089 2.199991 1.106487 4.251344 8.938058 7.574066 10.086322 9.278007 11.369990 10.657419 11.633529 7.616182 3.209493 2.480327 3.109875 1.814952 0.000000 3.433511 2.524018 2.121473 2.642420 5.368591 2.170304 4.052481 3.874717 1.104670 4.944595 3.869077 6.249662 5.022830 7.361875 6.352548 7.411749 4.558843 2.644580 5.111148 4.012852 4.327142 4.610241 0.000000 2.668051 2.804304 2.127912 2.597914 5.418575 2.187354 3.121361 3.593780 1.103867 4.903763 3.850993 6.224903 4.947608 7.323812 6.273547 7.350491 4.583308 3.097659 4.111751 2.741942 4.038719 4.516192 1.810962 0.000000 7.614499 8.542052 4.883910 4.057595 2.927054 7.249585 8.889935 9.554184 6.268594 2.185135 2.734926 1.095881 3.449485 2.174772 3.920804 3.439690 2.525818 7.079596 9.517255 8.820485 10.323364 10.075405 6.549804 6.546554 0.000000 6.524576 6.624381 3.904744 2.506883 5.356806 5.873267 7.257344 7.704009 4.367069 2.177455 2.730366 3.442161 1.094200 3.922962 2.179519 3.446692 4.166588 6.278227 8.166848 6.773964 8.068051 8.573980 4.271242 4.174125 4.349236 0.000000 9.798388 10.571166 6.977877 5.847559 5.422495 9.388748 10.954142 11.625907 8.207239 3.446328 4.689860 2.172424 3.923995 1.095196 3.441487 2.179422 4.938048 9.339907 11.631081 10.717466 12.282337 12.257499 8.347811 8.318750 2.497069 5.018141 0.000000 8.987123 9.101890 6.339771 4.908151 7.043384 8.381387 9.686046 10.170281 6.874701 3.444822 4.693279 3.920403 2.169527 3.439456 1.095475 2.180912 5.952621 8.757492 10.564360 9.117140 10.468358 11.066609 6.719526 6.624840 5.016279 2.508483 4.347554 0.000000 10.375034 10.813792 7.551599 6.175291 7.075202 9.860130 11.298043 11.896022 8.457503 3.935574 5.419833 3.441808 3.442538 2.180178 2.183639 1.095452 6.247642 10.037675 12.086067 10.851864 12.355002 12.689659 8.425850 8.360385 4.344115 4.351711 2.513745 2.513611 0.000000 1.2339302 0.1688383 0.1545664 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 6725 LenP2D= 21946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.30D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.282362865181 -798.232898199831 0.049464665350 -798.412761902981 -0.179863703150 -798.446858264681 -0.034096361700 -798.488948144591 -0.042089879910 -798.491559651382 -0.002611506792 -798.491932760921 -0.000373109539 -798.491971867392 -0.000039106471 -798.491985906419 -0.000014039027 -798.492109027753 -0.000123121334 -798.492108656176 0.000000371577 -798.492109202383 -0.000000546207 -798.492109220300 -0.000000017917 -798.492109241281 -0.000000020981 -798.492109244220 -0.000000002939 -798.492109244363 -0.000000000143 -798.492109244418 -0.000000000055 -798.492109244403 0.000000000015 -798.492109244 18 7.961191977606e+02 -4.072785688765e+03 1.374292650438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.79178829e-02 -1.25946895e+00 4.61069200e-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 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 0.007626200 0.025091295 -0.000511100 0.010755245 -0.027124485 -0.010515794 0.002245695 0.023373213 -0.003932030 0.002239251 -0.060117670 0.002089187 -0.021345475 0.072135031 -0.005049331 0.031053883 0.008276749 -0.024829621 -0.012763631 -0.001730524 0.028861842 -0.030781180 0.001619288 0.005532676 -0.019551932 -0.028892923 0.001255992 -0.037014797 -0.004350813 -0.002786475 0.004489883 0.045715904 -0.001521272 0.014232976 0.018680727 0.000499690 0.006644181 -0.023188901 0.001538765 0.006562024 0.006996397 0.000250355 -0.000372792 -0.011359906 0.000410478 0.014401932 -0.001700067 0.001335480 0.037283879 -0.042437165 0.005209156 0.002042563 0.007206654 -0.006215564 -0.000720656 0.006053527 0.001983255 -0.002423278 -0.007890452 0.008629715 -0.001601317 -0.006403472 -0.000446558 -0.008179634 0.007493162 -0.000907911 -0.000031873 -0.003887752 -0.005558346 -0.002667841 -0.003959812 0.004881414 -0.007417631 0.004577346 -0.000817848 -0.006509906 -0.001768728 -0.000521532 0.003590447 0.004819272 0.000120441 0.001836465 -0.005954589 0.000397340 0.006377318 -0.001271305 0.000617596 0.072135031 0.017102923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -798.524093840731 -798.524139120605 -0.000045279874 -798.524138475802 0.000000644803 -798.524139442469 -0.000000966667 -798.524139499627 -0.000000057158 -798.524139574641 -0.000000075014 -798.524139576275 -0.000000001633 -798.524139576389 -0.000000000115 -798.524139576405 -0.000000000015 -798.524139576421 -0.000000000017 -798.524139576 10 7.947296126480e+02 -4.015374290830e+03 1.346540053519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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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 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 1.13246 0.85927 0.95424 0.90879 1.16400 1.16436 1.06419 0.36744 0.36853 0.26632 1.13246 0.85929 0.95120 0.91568 1.00070 1.18114 1.21028 0.22864 0.38353 0.42157 1.13257 0.85907 0.96586 0.94611 0.90434 1.12675 1.31563 0.17893 0.35180 0.46108 1.16022 0.82969 0.93008 0.83571 0.79015 1.09615 0.87015 -0.02241 0.23124 0.27549 1.16048 0.82956 0.95771 0.76944 0.81971 1.05782 0.81286 0.21870 0.15798 0.21719 1.17461 0.81394 0.76883 0.52830 0.82615 0.83502 0.80853 0.02094 0.12212 0.10797 1.17443 0.81420 0.75118 0.60259 0.81648 0.86887 0.90197 0.13588 0.15212 0.10512 1.17444 0.81422 0.75195 0.60103 0.81256 0.96732 0.80477 0.08951 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20 21 22 23 24 25 26 27 28 29 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 -0.249604 -0.284483 -0.242139 0.003537 -0.001455 -0.006414 -0.322839 -0.298154 -0.256328 0.335172 0.027267 -0.341830 -0.353868 -0.226089 -0.220035 -0.232009 -0.172272 0.248319 0.240295 0.211871 0.234335 0.220540 0.237619 0.231523 0.250581 0.266701 0.233591 0.231931 0.234237 0.00000 -3.19064347e-01 -1.60603349e+00 6.44100260e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8110 -4.0821 1.6371 4.4723 -62.0309 -106.7167 -100.7534 2.5679 -5.9163 -2.6169 27.8027 -16.8830 -10.9197 2.5679 -5.9163 -2.6169 -46.2618 -69.5888 6.2458 21.1061 -23.0444 52.6825 -16.7616 -4.6697 14.6721 11.4823 -6007.7119 -1115.9676 -293.0043 -13.9771 -157.4576 -117.9070 87.3801 8.4458 66.1915 -1359.0198 -1369.8194 -224.1182 -74.1510 22.8657 -30.7339 0 -798.5241396 6.033E-9 1.926E-5 20.6706555,-12.5521191,-8.1185363,1.9091443,-4.3986228,-1.9455777 C01 [X(C12H12N2O3)] -0.3190643 -1.6060335 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-0.000002317 -0.000000909 0.000000233 0.000002590 -0.000001046 -0.000005833 -0.000000211 -0.000002437 220.13999999999993 AuxInfo=1/0/N:16,14,15,12,13,7,8,17,9,10,11,6,5,4,1,2,3/E:(2,3)(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.3,11.3,13.1,14.2/rA:29OOON2N1CCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;s3;;s1s2;s1;s2s7;s3s6;;s4s10;s10;s10;s12;s13;s14s15;s5s11;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000091726 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,7,8,17,9,10,11,6,5,4,1,2,3/E:(2,3)(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.3,11.3,13.1,14.2/rA:29OOON2N1CCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;s3;;s1s2;s1;s2s7;s3s6;;s4s10;s10;s10;s12;s13;s14s15;s5s11;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12121.inp" -scrdir="/scratch/" chk=000091726-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 000091726 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 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 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 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 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| 0.000209 0.000049 0.085890 0.031705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.715040e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1075.5805004676 194 456 194 61 61 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 29 29 29 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 0 220.13999999999993 AuxInfo=1/0/N:16,14,15,12,13,7,8,17,9,10,11,6,5,4,1,2,3/E:(2,3)(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.3,11.3,13.1,14.2/rA:29OOON2N1CCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;s3;;s1s2;s1;s2s7;s3s6;;s4s10;s10;s10;s12;s13;s14s15;s5s11;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376775 0.000000 3.084788 3.670052 0.000000 4.339004 4.755209 1.435058 0.000000 5.521395 6.708239 3.398034 3.540162 0.000000 1.469565 1.480470 2.411087 3.688675 5.288846 0.000000 1.483669 2.360922 4.270084 5.363194 6.962233 2.361898 0.000000 2.352430 1.484592 4.702240 5.835509 7.580572 2.377565 1.538064 0.000000 2.509812 2.401528 1.483045 2.368222 4.857523 1.529590 3.305568 3.503666 0.000000 6.587274 7.174867 3.684197 2.425273 3.598920 6.066882 7.665326 8.247465 4.793418 0.000000 5.217607 5.905201 2.289142 1.332341 2.641557 4.699833 6.391539 6.955984 3.568586 1.484265 0.000000 7.656166 8.412887 4.805884 3.716354 3.636257 7.216703 8.826820 9.464832 6.058241 1.421369 2.519140 0.000000 7.073686 7.381306 4.280026 2.850276 4.964620 6.480637 7.947401 8.467482 5.037599 1.423833 2.525837 2.454371 0.000000 8.950451 9.627864 6.093960 4.881924 5.000361 8.496924 10.053038 10.694959 7.250080 2.456954 3.814725 1.411384 2.828803 0.000000 8.454777 8.739431 5.685136 4.257119 6.028848 7.878863 9.288653 9.821862 6.419983 2.453718 3.814511 2.824928 1.407201 2.446684 0.000000 9.308650 9.778240 6.467039 5.103759 6.050918 8.792005 10.264844 10.860738 7.410060 2.840124 4.324381 2.448894 2.451170 1.412950 1.417201 0.000000 5.216139 6.213891 2.633225 2.433350 1.195374 4.849582 6.573076 7.178656 4.111697 2.525192 1.446222 2.900930 3.830174 4.312218 4.978886 5.179685 0.000000 2.074953 2.149926 2.542140 3.927287 4.847542 1.105339 3.188619 3.055171 2.195515 6.160513 4.724846 7.182356 6.757255 8.518447 8.159863 8.953511 4.602289 0.000000 2.087818 3.328834 5.098839 6.227029 7.454750 3.267862 1.100268 2.232019 4.304388 8.443424 7.152614 9.529949 8.802228 10.774311 10.134182 11.052308 7.193527 3.910863 0.000000 2.144361 2.796760 4.332972 5.182127 7.211173 2.839057 1.107963 2.202323 3.285341 7.417050 6.279221 8.638100 7.531271 9.775630 8.811912 9.858719 6.670520 3.846362 1.812530 0.000000 3.323636 2.091034 5.464690 6.452480 8.520346 3.267002 2.232254 1.101117 4.122479 8.860059 7.657145 10.142605 8.921930 11.309247 10.228161 11.353754 8.027807 4.026130 2.837423 2.481322 0.000000 2.779300 2.134235 5.288591 6.545214 7.866289 2.886089 2.199991 1.106487 4.251344 8.938058 7.574065 10.086322 9.278007 11.369990 10.657419 11.633529 7.616182 3.209493 2.480327 3.109875 1.814952 0.000000 3.433511 2.524018 2.121473 2.642421 5.368591 2.170303 4.052480 3.874717 1.104669 4.944594 3.869077 6.249663 5.022830 7.361875 6.352548 7.411749 4.558843 2.644581 5.111149 4.012852 4.327141 4.610240 0.000000 2.668051 2.804304 2.127913 2.597915 5.418575 2.187354 3.121361 3.593780 1.103867 4.903763 3.850993 6.224904 4.947608 7.323813 6.273547 7.350492 4.583308 3.097660 4.111751 2.741942 4.038719 4.516192 1.810962 0.000000 7.614500 8.542052 4.883910 4.057595 2.927054 7.249586 8.889935 9.554185 6.268594 2.185135 2.734927 1.095882 3.449485 2.174772 3.920805 3.439690 2.525818 7.079596 9.517255 8.820486 10.323364 10.075405 6.549804 6.546554 0.000000 6.524576 6.624380 3.904744 2.506883 5.356805 5.873267 7.257343 7.704009 4.367068 2.177456 2.730366 3.442161 1.094200 3.922962 2.179519 3.446692 4.166588 6.278227 8.166848 6.773964 8.068051 8.573979 4.271242 4.174125 4.349237 0.000000 9.798388 10.571165 6.977876 5.847559 5.422494 9.388748 10.954141 11.625907 8.207239 3.446328 4.689860 2.172423 3.923995 1.095196 3.441487 2.179422 4.938047 9.339907 11.631081 10.717466 12.282337 12.257499 8.347810 8.318751 2.497069 5.018142 0.000000 8.987124 9.101890 6.339771 4.908151 7.043384 8.381387 9.686046 10.170281 6.874700 3.444822 4.693279 3.920403 2.169526 3.439456 1.095475 2.180912 5.952621 8.757492 10.564360 9.117140 10.468358 11.066609 6.719527 6.624840 5.016279 2.508483 4.347555 0.000000 10.375034 10.813792 7.551599 6.175291 7.075201 9.860130 11.298042 11.896021 8.457503 3.935575 5.419832 3.441807 3.442537 2.180178 2.183639 1.095451 6.247641 10.037675 12.086067 10.851864 12.355001 12.689658 8.425850 8.360385 4.344115 4.351711 2.513745 2.513611 0.000000 C12H12N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:16,14,15,12,13,7,8,17,9,10,11,6,5,4,1,2,3/E:(2,3)(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.3,11.3,13.1,14.2/rA:29OOON2N1CCCCC3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;s3;;s1s2;s1;s2s7;s3s6;;s4s10;s10;s10;s12;s13;s14s15;s5s11;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2339303 0.1688383 0.1545664 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 6725 LenP2D= 21946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.30D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.328022033619 -798.231166019603 0.096856014015 -798.439032791487 -0.207866771883 -798.469263355682 -0.030230564196 -798.519543406588 -0.050280050906 -798.523142126278 -0.003598719690 -798.523855432213 -0.000713305935 -798.523905416682 -0.000049984469 -798.523931256399 -0.000025839716 -798.523935258992 -0.000004002594 -798.524120440872 -0.000185181879 -798.524120504326 -0.000000063455 -798.524120595617 -0.000000091291 -798.524120671893 -0.000000076275 -798.524120700708 -0.000000028815 -798.524120702572 -0.000000001864 -798.524120702763 -0.000000000191 -798.524120702772 -0.000000000010 -798.524120702816 -0.000000000043 -798.524120703 19 7.947296310440e+02 -4.015374173992e+03 1.346539921777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614155. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.01D-15 1.11D-09 XBig12= 6.40D+02 2.01D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 3.28D+02 4.49D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 1.96D+00 1.72D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 1.42D-03 6.33D-03. 63 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 3.28D-07 9.38D-05. 9 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 5.73D-11 9.48D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 7.15D-15 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 422 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.620 -1.443 155.636 5.410 -0.509 82.159 433.324 19.610 337.519 19.480 4.973 130.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1403.500S 2017-06-18T22:33:20.000+02:00 -18.83111 -18.78743 -18.78488 -14.07761 -14.03136 -10.01052 -9.98891 -9.96520 -9.96508 -9.96277 -9.96174 -9.94189 -9.92238 -9.92141 -9.92032 -9.92011 -9.91941 -1.01712 -0.99815 -0.91111 -0.85525 -0.83114 -0.78805 -0.72961 -0.70255 -0.68954 -0.65311 -0.62028 -0.58520 -0.56890 -0.55139 -0.54901 -0.50840 -0.48179 -0.47691 -0.45331 -0.43736 -0.43054 -0.42958 -0.41087 -0.40301 -0.39204 -0.38779 -0.38374 -0.37901 -0.37055 -0.36500 -0.33454 -0.32770 -0.31793 -0.31759 -0.31409 -0.31020 -0.30595 -0.29098 -0.26417 -0.25706 -0.24078 -0.23577 -0.22367 -0.21526 -0.11496 -0.05160 -0.04167 -0.02827 0.00142 0.02928 0.04684 0.04971 0.07101 0.08687 0.09136 0.09672 0.10793 0.11035 0.11577 0.12248 0.12567 0.13154 0.13955 0.14532 0.14884 0.15526 0.16245 0.17272 0.19720 0.20296 0.20377 0.21239 0.21681 0.22359 0.24392 0.24934 0.25667 0.26548 0.26913 0.27713 0.28137 0.28537 0.29697 0.30387 0.30528 0.31619 0.32118 0.32747 0.34108 0.34418 0.34771 0.35460 0.36134 0.36708 0.37430 0.38225 0.38502 0.39429 0.39979 0.40649 0.40892 0.41081 0.42683 0.43597 0.44862 0.45602 0.46973 0.48371 0.48922 0.50628 0.53612 0.57697 0.58947 0.59628 0.61068 0.62546 0.63103 0.64319 0.65535 0.68374 0.71390 0.72960 0.76024 0.77564 0.78512 0.81454 0.82826 0.83891 0.86999 0.88961 0.90062 0.90198 0.92641 0.93497 0.94632 0.96692 0.97587 0.98624 1.00969 1.03020 1.03675 1.05000 1.07839 1.09593 1.10534 1.12251 1.13418 1.14643 1.17574 1.18901 1.21486 1.25770 1.29897 1.32546 1.35266 1.44268 1.47558 1.64013 1.74585 1.77204 22.25826 22.41670 22.47463 22.47954 22.54165 22.56095 22.56980 22.57906 22.61531 22.67073 22.68258 22.76172 31.46850 31.49093 41.47925 41.49618 41.52862 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 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 -0.249585 -0.284459 -0.242131 0.003513 -0.001445 -0.006413 -0.322844 -0.298187 -0.256354 0.335231 0.027313 -0.341881 -0.353928 -0.226119 -0.220089 -0.231979 -0.172301 0.248330 0.240300 0.211883 0.234333 0.220540 0.237615 0.231521 0.250616 0.266743 0.233604 0.231948 0.234224 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 -0.249585 -0.284459 -0.242131 0.003513 -0.001445 0.241917 0.129339 0.156686 0.212782 0.335231 0.027313 -0.091265 -0.087185 0.007485 0.011859 0.002245 -0.172301 0.00000 -3.66878787e-01 -1.68264491e+00 3.60844718e-01 2.48620382e+02 -1.44271074e+00 1.55635792e+02 5.40965417e+00 -5.09356757e-01 8.21586349e+01 -9.8434 -3.3366 -0.0007 -0.0005 0.0004 4.0719 10.1831 27.2586 42.1264 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 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 8.9154 27.2187 41.9351 44.4387 66.3303 101.6722 119.2694 148.6025 166.7957 227.8102 239.9458 263.4602 305.9919 307.1898 387.8896 400.8318 408.3151 484.7423 487.9640 491.6308 612.9069 614.3778 663.9867 669.0784 679.6380 697.2743 765.7385 783.8243 787.7266 850.4259 857.1665 868.5931 910.1553 933.2386 939.0802 969.7548 984.3180 987.7514 988.4907 993.0536 1004.1876 1018.4745 1047.9156 1065.8396 1089.4249 1101.2355 1116.9891 1157.7874 1175.3969 1188.1963 1193.8476 1196.0308 1244.2664 1297.4887 1309.9043 1323.4262 1325.0469 1335.1749 1373.9155 1384.1594 1431.9645 1454.9432 1469.4885 1473.2923 1483.0889 1497.4381 1586.6838 1610.5682 2172.3776 2987.5438 3004.0553 3015.4314 3035.8196 3093.0315 3101.7119 3111.4219 3130.8960 3138.2393 3149.6237 3162.3512 3172.5344 4.3989 4.4028 4.2668 5.4384 5.7903 5.2095 8.6088 6.1521 3.4922 6.3534 2.3753 7.4152 5.4896 6.8465 4.7440 2.8302 8.1658 8.7014 3.7370 3.6838 2.3240 6.4464 7.1550 6.2743 6.9015 1.7434 6.1042 1.9266 4.3212 2.6868 1.2502 5.0895 5.1946 3.0080 1.4324 2.4870 5.5097 1.3866 6.0363 4.9854 1.3295 3.6712 2.7451 2.6747 1.6118 1.9292 2.5114 1.1383 1.0543 1.1117 1.1212 1.2636 1.2151 2.5053 1.4315 1.2443 1.4524 1.2713 1.5083 6.6696 2.5007 1.0838 1.0882 1.0976 2.5881 5.5945 6.1966 5.9307 12.6589 1.0682 1.0626 1.0568 1.0872 1.1088 1.1002 1.1028 1.0852 1.0886 1.0930 1.0962 1.1008 0.0002 0.0019 0.0044 0.0063 0.0150 0.0317 0.0722 0.0800 0.0572 0.1943 0.0806 0.3033 0.3028 0.3807 0.4205 0.2679 0.8021 1.2047 0.5243 0.5246 0.5144 1.4336 1.8586 1.6549 1.8782 0.4994 2.1088 0.6974 1.5798 1.1449 0.5412 2.2624 2.5353 1.5435 0.7443 1.3780 3.1452 0.7971 3.4751 2.8967 0.7899 2.2437 1.7761 1.7902 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