Gaussian 09 GINC-KIMIK2074 CBGUSER 000254857 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.15469999999988 0 1 AuxInfo=1/0/N:18,17,16,15,14,6,7,9,10,5,8,13,11,12,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s1;s1s2s5;s3s11;s11;s13;s14;s15;s16s17;s6;s7;s9;s10;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5801.inp" -scrdir="/scratch/" chk=000254857.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254857 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 13 14 14 15 15 16 16 17 17 18 11 12 12 13 8 28 29 6 7 12 9 19 10 20 9 10 21 22 13 14 15 16 23 17 24 18 25 18 26 27 1.3971 1.4113 1.2061 1.2097 1.3939 1.006 1.006 1.4109 1.4088 1.4623 1.3858 1.0952 1.3868 1.0955 1.4192 1.4183 1.0863 1.0863 1.5069 1.346 1.4771 1.4492 1.0978 1.3415 1.0966 1.3485 1.0978 1.4542 1.0993 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 28 6 6 7 5 5 9 5 5 10 4 4 9 6 6 8 7 7 8 1 1 13 1 1 2 3 3 11 11 11 16 13 13 17 14 14 18 15 15 18 16 16 17 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 28 29 29 7 12 12 9 19 19 10 20 20 9 10 10 8 21 21 8 22 22 13 14 14 2 5 5 11 15 15 16 23 23 17 24 24 18 25 25 18 26 26 17 27 27 119.4726 119.5793 119.5651 115.1163 119.7848 118.1991 122.0112 120.5385 119.1186 120.3426 120.5142 119.1552 120.3298 119.8561 119.9135 120.1775 119.469 120.1678 120.3618 119.5146 120.1161 120.3682 116.5015 115.4999 127.6865 120.0322 109.3851 130.5583 121.7727 123.4064 114.8141 125.4055 118.6802 115.8972 126.047 112.7267 121.198 126.8466 114.0565 119.0572 127.0762 118.8436 114.0673 126.9877 118.8756 114.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 12 12 11 11 28 28 29 29 7 7 12 12 6 6 12 12 6 6 7 7 5 5 19 19 5 5 20 20 4 4 10 10 4 4 9 9 1 1 14 14 1 1 13 13 3 3 11 11 11 11 23 23 13 13 24 24 14 14 25 25 15 15 26 26 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 12 12 8 8 8 8 6 6 6 6 7 7 7 7 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 13 14 2 5 9 10 9 10 9 19 9 19 10 20 10 20 1 2 1 2 8 21 8 21 8 22 8 22 6 21 6 21 7 22 7 22 3 15 3 15 16 23 16 23 17 24 17 24 18 25 18 25 18 26 18 26 17 27 17 27 16 27 16 27 -52.2175 133.6983 -6.9099 174.705 15.3373 -167.3025 167.3574 -15.2824 0.1565 -179.6341 179.3603 -0.4303 -0.1032 179.59 -179.2756 0.4175 171.918 -6.2418 -8.897 172.9433 0.0905 179.6571 179.8785 -0.5548 -0.1952 -179.8185 -179.8848 0.492 176.9624 -2.6034 -0.3908 -179.9566 -176.9083 2.714 0.4433 -179.9344 -40.3767 138.7077 132.8724 -48.0432 175.1964 -3.2351 1.8897 -176.5418 -133.6606 44.4121 47.2719 -134.6554 27.1602 -155.1718 -154.3695 23.2985 -1.3028 177.3101 -179.2245 -0.6117 0.303 177.8799 -177.2608 0.3161 -28.4876 153.8367 152.8431 -24.8325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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= 8515 NPrTT= 44367 LenC2= 7365 LenP2D= 24364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.03D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00353 0.00719 0.01205 0.01448 0.01740 0.01742 0.01763 0.01774 0.01828 0.01896 0.02001 0.02009 0.02016 0.02040 0.02081 0.02096 0.02103 0.02127 0.02150 0.02153 0.02168 0.02468 0.02552 0.03585 0.05100 0.06517 0.15337 0.15964 0.15990 0.15999 0.16000 0.16000 0.16000 0.16002 0.16011 0.16036 0.16056 0.20417 0.22006 0.22011 0.22090 0.22486 0.23031 0.23879 0.24448 0.24752 0.25001 0.25038 0.25189 0.27556 0.29012 0.29911 0.33758 0.33927 0.33940 0.34028 0.34048 0.34217 0.34226 0.34635 0.34687 0.35245 0.35301 0.36733 0.37387 0.39617 0.40546 0.41015 0.43429 0.43724 0.45996 0.46452 0.46647 0.46917 0.47111 0.49026 0.53834 0.54412 0.56657 0.92314 1.03347 RFO step: Lambda=-2.30957417D-07. 1 2 3 0.00209681 0.00000278 0.00000000 0.00000111 0.00000083 0.00000083 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 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 2.64204 2.77940 2.35257 2.42339 2.62509 1.92035 1.92040 2.68975 2.68664 2.77262 2.64553 2.06961 2.64792 2.06580 2.70152 2.70044 2.07229 2.07242 2.82837 2.62732 2.76899 2.70592 2.07440 2.62440 2.07609 2.63196 2.07476 2.71363 2.07680 2.07402 2.07329 2.11017 2.10995 2.06271 2.07428 2.06599 2.14285 2.10998 2.06848 2.10470 2.10696 2.07661 2.09957 2.10457 2.10487 2.07375 2.09925 2.09620 2.08773 2.10215 2.09518 2.08583 1.99365 2.00848 2.27618 2.09845 1.93701 2.24108 2.07086 2.09251 2.11977 2.26884 1.98700 2.02733 2.30165 1.93930 2.04185 2.24726 2.00341 2.03230 2.26823 2.00977 2.00513 2.22215 2.03744 2.02359 -0.89282 2.34352 -0.60533 2.64977 0.01518 -3.12475 3.12743 -0.01250 0.00387 -3.13173 3.13305 -0.00254 -0.00416 3.12772 -3.13277 -0.00088 2.97945 -0.03693 -0.17507 3.09173 -0.00122 -3.13977 3.13425 -0.00430 0.00181 3.13665 -3.12995 0.00489 -3.14115 -0.00258 -0.00119 3.13738 3.14086 0.00598 0.00090 -3.13398 0.00021 -3.13196 3.02902 -0.10315 3.07002 -0.07924 0.04198 -3.10728 -3.05211 0.05782 0.07994 -3.09331 0.03089 -3.13398 -3.10289 0.01542 -0.00747 3.12289 -3.11592 0.01444 -0.02016 3.11880 -3.13815 0.00082 -0.02124 3.12296 3.13157 -0.00742 -0.00007 0.00013 -0.00025 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00003 -0.00002 -0.00001 -0.00004 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00016 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00025 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00005 -0.00002 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00016 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00004 -0.00003 0.00007 -0.00004 0.00000 0.00004 0.00000 -0.00002 0.00001 -0.00004 0.00006 -0.00001 -0.00001 0.00005 -0.00004 0.00003 -0.00005 0.00002 -0.00001 -0.00005 0.00005 -0.00005 0.00015 -0.00053 -0.00059 0.00054 0.00045 -0.00040 -0.00048 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00008 0.00003 0.00008 0.00003 -0.00001 -0.00005 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00004 0.00007 0.00005 0.00006 -0.00004 -0.00003 0.00052 0.00058 0.00028 0.00034 -0.00060 -0.00042 -0.00036 -0.00018 -0.00006 -0.00003 -0.00012 -0.00009 0.00012 0.00014 -0.00007 -0.00005 -0.00001 0.00000 -0.00005 -0.00004 0.00006 0.00006 0.00003 0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00020 0.00056 -0.00025 0.00004 0.00000 0.00000 0.00000 0.00002 0.00000 0.00007 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00011 -0.00011 -0.00006 -0.00002 -0.00005 0.00006 -0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00035 0.00001 0.00003 -0.00002 -0.00004 -0.00007 0.00011 0.00004 0.00001 -0.00005 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00023 -0.00012 -0.00021 -0.00020 -0.00003 0.00017 -0.00009 0.00003 0.00006 0.00003 -0.00004 0.00001 0.00007 -0.00007 0.00001 0.00007 -0.00012 0.00005 -0.00009 0.00010 0.00000 -0.00002 0.00010 -0.00009 0.00147 0.00245 -0.00205 -0.00150 -0.00033 -0.00033 0.00028 0.00029 -0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00006 -0.00005 -0.00020 0.00044 -0.00015 0.00049 0.00007 0.00010 0.00006 0.00009 0.00002 0.00007 0.00000 0.00006 -0.00006 -0.00010 -0.00007 -0.00010 0.00002 -0.00004 0.00003 -0.00003 -0.00007 -0.00021 -0.00123 -0.00137 -0.00021 -0.00018 0.00094 0.00097 0.00098 0.00097 0.00112 0.00111 -0.00021 -0.00021 -0.00024 -0.00024 -0.00046 -0.00015 -0.00045 -0.00013 -0.00001 -0.00007 -0.00001 -0.00007 0.00000 0.00005 -0.00032 -0.00026 -0.00024 0.00081 -0.00021 0.00009 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00013 -0.00013 -0.00008 -0.00001 0.00001 0.00003 0.00002 0.00001 -0.00006 -0.00001 0.00000 0.00019 0.00001 0.00001 -0.00003 -0.00003 -0.00004 0.00007 0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00020 -0.00011 -0.00021 -0.00024 -0.00006 0.00024 -0.00013 0.00003 0.00010 0.00003 -0.00006 0.00003 0.00002 -0.00002 -0.00001 0.00006 -0.00007 0.00001 -0.00006 0.00005 0.00001 -0.00003 0.00006 -0.00003 0.00142 0.00261 -0.00258 -0.00209 0.00021 0.00013 -0.00012 -0.00020 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00006 -0.00003 -0.00011 0.00047 -0.00007 0.00052 0.00005 0.00005 0.00005 0.00005 0.00003 0.00008 0.00000 0.00005 -0.00011 -0.00011 -0.00003 -0.00004 0.00007 0.00002 -0.00001 -0.00006 0.00045 0.00037 -0.00095 -0.00103 -0.00081 -0.00060 0.00058 0.00079 0.00092 0.00094 0.00100 0.00102 -0.00009 -0.00007 -0.00031 -0.00028 -0.00047 -0.00015 -0.00049 -0.00017 0.00004 -0.00001 0.00002 -0.00003 -0.00003 0.00003 -0.00035 -0.00029 2.64180 2.78021 2.35236 2.42348 2.62509 1.92035 1.92040 2.68976 2.68664 2.77259 2.64552 2.06961 2.64791 2.06580 2.70151 2.70044 2.07229 2.07241 2.82835 2.62744 2.76886 2.70584 2.07438 2.62441 2.07613 2.63198 2.07477 2.71357 2.07678 2.07402 2.07348 2.11018 2.10996 2.06268 2.07425 2.06595 2.14292 2.11001 2.06850 2.10466 2.10697 2.07660 2.09958 2.10456 2.10487 2.07376 2.09923 2.09622 2.08773 2.10215 2.09518 2.08584 1.99385 2.00836 2.27597 2.09821 1.93695 2.24132 2.07073 2.09254 2.11988 2.26887 1.98694 2.02736 2.30167 1.93928 2.04184 2.24732 2.00334 2.03231 2.26818 2.00982 2.00514 2.22213 2.03750 2.02356 -0.89140 2.34613 -0.60791 2.64769 0.01539 -3.12463 3.12732 -0.01270 0.00384 -3.13176 3.13307 -0.00253 -0.00417 3.12774 -3.13282 -0.00091 2.97934 -0.03646 -0.17514 3.09225 -0.00116 -3.13972 3.13431 -0.00425 0.00184 3.13673 -3.12994 0.00495 -3.14126 -0.00270 -0.00122 3.13735 3.14093 0.00600 0.00089 -3.13404 0.00066 -3.13159 3.02807 -0.10418 3.06920 -0.07984 0.04255 -3.10648 -3.05119 0.05876 0.08094 -3.09229 0.03081 -3.13405 -3.10320 0.01513 -0.00794 3.12274 -3.11641 0.01427 -0.02012 3.11879 -3.13812 0.00079 -0.02127 3.12299 3.13122 -0.00771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000032 0.007785 0.002097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.324725e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 13 14 14 15 15 16 16 17 17 18 11 12 12 13 8 28 29 6 7 12 9 19 10 20 9 10 21 22 13 14 15 16 23 17 24 18 25 18 26 27 1.3981 1.4708 1.2449 1.2824 1.3891 1.0162 1.0162 1.4234 1.4217 1.4672 1.4 1.0952 1.4012 1.0932 1.4296 1.429 1.0966 1.0967 1.4967 1.3903 1.4653 1.4319 1.0977 1.3888 1.0986 1.3928 1.0979 1.436 1.099 1.0975 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 8 28 6 6 7 5 5 9 5 5 10 4 4 9 6 6 8 7 7 8 1 1 13 1 1 2 3 3 11 11 11 16 13 13 17 14 14 18 15 15 18 16 16 17 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 28 29 29 7 12 12 9 19 19 10 20 20 9 10 10 8 21 21 8 22 22 13 14 14 2 5 5 11 15 15 16 23 23 17 24 24 18 25 25 18 26 26 17 27 27 118.7908 120.9039 120.891 118.1844 118.8473 118.3726 122.7761 120.8932 118.5154 120.5905 120.7199 118.9811 120.2967 120.5829 120.6002 118.8168 120.2781 120.1036 119.618 120.4442 120.0452 119.5095 114.2278 115.0772 130.4156 120.2325 110.9824 128.4046 118.6517 119.8919 121.4541 129.9947 113.8466 116.1574 131.8747 111.1135 116.9894 128.7584 114.7868 116.4425 129.9602 115.1515 114.8855 127.32 116.7367 115.9431 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 11 11 28 28 29 29 7 7 12 12 6 6 12 12 6 6 7 7 5 5 19 19 5 5 20 20 4 4 10 10 4 4 9 9 1 1 14 14 1 1 13 13 3 3 11 11 11 11 23 23 13 13 24 24 14 14 25 25 15 15 26 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 11 12 12 8 8 8 8 6 6 6 6 7 7 7 7 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 13 14 2 5 9 10 9 10 9 19 9 19 10 20 10 20 1 2 1 2 8 21 8 21 8 22 8 22 6 21 6 21 7 22 7 22 3 15 3 15 16 23 16 23 17 24 17 24 18 25 18 25 18 26 18 26 17 27 17 27 16 27 16 -51.1548 134.2737 -34.6829 151.8209 0.8699 -179.0351 179.1887 -0.7163 0.2216 -179.4348 179.5107 -0.1457 -0.2382 179.2053 -179.4943 -0.0507 170.71 -2.116 -10.0306 177.1433 -0.0697 -179.8957 179.5796 -0.2464 0.1035 179.7167 -179.3328 0.2804 -179.9748 -0.1479 -0.0681 179.7587 179.9579 0.3427 0.0513 -179.564 0.0121 -179.4482 173.5502 -5.9101 175.899 -4.5399 2.4052 -178.0337 -174.8732 3.3128 4.5804 -177.2335 1.7701 -179.564 -177.7826 0.8833 -0.4278 178.9283 -178.5288 0.8273 -1.1553 178.6944 -179.8026 0.0471 -1.217 178.9324 179.4255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:18,17,16,15,14,6,7,9,10,5,8,13,11,12,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s1;s1s2s5;s3s11;s11;s13;s14;s15;s16s17;s6;s7;s9;s10;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269368 0.000000 2.884404 3.226170 0.000000 6.295500 6.485058 8.127961 0.000000 2.345163 2.426173 4.314173 4.193852 0.000000 3.652717 2.933776 5.308438 3.693389 1.410863 0.000000 2.688069 3.660433 4.793802 3.694483 1.408774 2.439225 0.000000 4.940755 5.111964 6.798142 1.393877 2.800929 2.422722 2.423378 0.000000 4.769724 4.316189 6.471393 2.434449 2.428556 1.385800 2.814962 1.419186 0.000000 4.072772 4.844121 6.053040 2.434348 2.427350 2.813942 1.386845 1.418256 2.459491 0.000000 1.397106 2.711156 2.377780 7.687669 3.660636 4.869941 4.068183 6.326916 6.078409 5.452400 0.000000 1.411262 1.206078 3.238143 5.655490 1.462265 2.465459 2.511337 4.262615 3.746343 3.777360 2.425640 0.000000 2.470158 2.854131 1.209663 8.372939 4.304636 5.344778 4.886292 6.998545 6.608684 6.241071 1.506939 2.989486 0.000000 2.320100 3.803210 3.533346 8.438816 4.599944 5.835874 4.821689 7.126032 6.984632 6.156072 1.346023 3.490252 2.561776 0.000000 3.666535 3.481912 2.369063 9.593871 5.432740 6.311463 6.187184 8.203584 7.652369 7.549957 2.514127 4.004769 1.477060 3.118217 0.000000 3.704290 4.912981 4.127753 9.883805 6.005623 7.210024 6.248542 8.568594 8.399207 7.583716 2.484385 4.806248 3.107144 1.449188 3.119361 0.000000 4.402480 4.496270 3.508276 10.567024 6.393180 7.334194 7.061748 9.178169 8.676838 8.446651 3.072081 4.954971 2.512644 3.092438 1.341513 2.508529 0.000000 4.451857 5.161993 4.116443 10.739024 6.682918 7.784086 7.116534 9.381322 9.061266 8.490687 3.080393 5.337743 3.087703 2.502456 2.503324 1.348473 1.454213 0.000000 4.023591 2.641120 5.376903 4.587193 2.166502 1.095174 3.426145 3.422063 2.157135 3.908913 5.042046 2.655611 5.342450 6.048015 6.093674 7.333512 7.133847 7.747788 0.000000 2.315676 3.933936 4.439633 4.588169 2.165271 3.427017 1.095472 3.422600 3.910244 2.158187 3.569174 2.732319 4.499366 4.176641 5.864975 5.556384 6.630497 6.513559 4.321751 0.000000 5.744318 4.991757 7.311702 2.676432 3.414121 2.147926 3.901270 2.180069 1.086321 3.445149 7.006012 4.612665 7.456469 7.930817 8.407019 9.325742 9.454612 9.926159 2.484985 4.996560 0.000000 4.701472 5.784389 6.647466 2.676759 3.412358 3.900186 2.148261 2.179240 3.445271 1.086250 6.026928 4.656813 6.873268 6.607277 8.241150 7.995891 9.078324 8.990308 4.995161 2.485084 4.346208 0.000000 2.492975 4.197162 4.407298 8.065369 4.534031 5.776030 4.572362 6.821468 6.804029 5.809167 2.105971 3.679280 3.528394 1.097756 4.168284 2.166761 4.116855 3.399114 6.103786 3.899103 7.767702 6.177755 0.000000 4.287084 3.529951 2.677998 9.791510 5.686787 6.365370 6.599707 8.411273 7.715677 7.912234 3.354929 4.292960 2.153091 4.126702 1.096609 4.198208 2.127505 3.487935 5.992880 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1S|2S 1.13227 0.85937 0.94066 0.90008 1.01712 1.26854 1.17536 0.21259 0.47182 0.34521 1.13243 0.85922 0.97187 0.83895 1.25225 1.03624 1.12719 0.36075 0.36094 0.25773 1.13246 0.85918 0.97568 0.85207 1.16996 1.07389 1.15586 0.34957 0.21454 0.36998 1.15907 0.83131 0.81943 0.76057 0.95619 1.18136 1.01303 0.18740 0.51559 0.23073 1.17423 0.81395 0.74789 0.44682 0.88633 0.85027 0.91844 -0.06399 0.19002 -0.20704 1.17439 0.81399 0.75585 0.54522 0.93037 0.75390 0.93110 0.05082 0.21592 0.16440 1.17439 0.81396 0.75619 0.55678 0.94655 0.75040 0.91656 0.05728 0.20236 0.13509 1.17446 0.81407 0.77441 0.30690 0.83701 0.78169 0.93442 -0.06721 0.14411 -0.16367 1.17428 0.81412 0.74479 0.53261 0.93616 0.82112 0.89665 0.14724 0.24233 0.09693 1.17428 0.81412 0.74519 0.52250 0.92034 0.82443 0.90887 0.09049 0.25420 0.14497 1.17448 0.81382 0.78165 0.30714 0.75170 0.88355 0.89195 -0.07094 0.06339 0.06924 1.17454 0.81377 0.80710 0.20224 0.91959 0.75575 0.81136 0.09488 0.15472 0.12381 1.17450 0.81377 0.79138 0.33854 0.85223 0.85780 0.81163 0.12288 0.07215 0.17621 1.17434 0.81406 0.75142 0.54505 0.92269 0.83197 0.88233 0.07548 0.18523 0.17308 1.17441 0.81398 0.76381 0.50141 0.87526 0.79998 0.93985 0.01854 0.18261 0.16207 1.17440 0.81410 0.75703 0.50054 0.90929 0.77654 0.93101 -0.02296 0.22774 0.11155 1.17441 0.81410 0.75921 0.49988 0.91866 0.78165 0.91333 0.07133 0.19542 0.02574 1.17439 0.81410 0.75533 0.51993 0.94639 0.77528 0.89750 0.12325 0.22934 -0.00677 0.51204 0.22569 0.51100 0.21706 0.51852 0.24927 0.51853 0.24979 0.50926 0.24268 0.50890 0.23724 0.51524 0.26872 0.51401 0.26824 0.51572 0.26768 0.50215 0.19459 0.50213 0.19466 -3.4937 -1.6983 -2.3315 4.5306 -49.8493 -113.6696 -95.6518 -10.8149 -0.8925 -1.8084 36.5409 -27.2794 -9.2616 -10.8149 -0.8925 -1.8084 -162.1150 -9.3141 -21.5704 -6.5284 14.6254 -5.7939 -3.7555 -0.1154 -11.6387 21.6547 -4616.7399 -435.0017 -730.3552 -282.6775 41.9118 -8.7588 -47.4586 12.7812 -27.8917 -1332.3150 -1083.7765 -193.8542 -84.1818 -16.5071 -21.5337 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 0 230.15469999999988 AuxInfo=1/0/N:18,17,16,15,14,6,7,9,10,5,8,13,11,12,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s1;s1s2s5;s3s11;s11;s13;s14;s15;s16s17;s6;s7;s9;s10;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357321 0.000000 2.689499 2.977659 0.000000 6.419287 6.528207 7.118768 0.000000 2.421029 2.443748 3.491909 4.240716 0.000000 3.738866 2.930338 4.425975 3.723114 1.423352 0.000000 2.778290 3.711001 3.977641 3.725359 1.421710 2.449462 0.000000 5.066506 5.162443 5.840372 1.389135 2.851581 2.453919 2.456555 0.000000 4.871730 4.328885 5.511460 2.448299 2.456010 1.399953 2.828430 1.429581 0.000000 4.176428 4.893478 5.156731 2.448012 2.453566 2.824562 1.401217 1.429010 2.460723 0.000000 1.398105 2.858153 2.392765 7.711927 3.669260 4.909540 4.053873 6.359474 6.114192 5.447918 0.000000 1.470794 1.244927 2.700045 5.707054 1.467208 2.482623 2.536226 4.318007 3.778019 3.813156 2.469542 0.000000 2.431515 3.136847 1.282403 7.975930 4.065350 5.156115 4.520482 6.650610 6.341837 5.834607 1.496709 2.952863 0.000000 2.352743 3.860580 3.719196 8.726536 4.758597 6.009694 5.034787 7.393680 7.202693 6.408198 1.390316 3.574966 2.621321 0.000000 3.796406 4.327535 2.380037 9.386854 5.518637 6.552099 5.962219 8.078746 7.749635 7.255857 2.583797 4.359502 1.465288 3.170707 0.000000 3.742552 5.019077 4.539327 10.119401 6.140047 7.369978 6.409324 8.789207 8.589609 7.777533 2.557812 4.900880 3.281598 1.431911 3.172707 0.000000 4.561338 5.266143 3.712824 10.546095 6.589329 7.686382 6.985029 9.222336 8.919825 8.320784 3.183898 5.342254 2.606231 3.159981 1.388773 2.535146 0.000000 4.563320 5.560182 4.549743 10.867072 6.854767 8.036042 7.181152 9.531171 9.282108 8.549743 3.197662 5.573103 3.289157 2.547006 2.559768 1.392774 1.435990 0.000000 4.094693 2.608691 4.578467 4.616825 2.171113 1.095189 3.435343 3.451503 2.172512 3.919564 5.099792 2.663763 5.266954 6.182881 6.568365 7.475729 7.685675 8.074156 0.000000 2.398533 4.003891 3.787304 4.613271 2.173099 3.436957 1.093177 3.449543 3.921495 2.168857 3.538542 2.759631 4.114792 4.391670 5.493151 5.709699 6.401873 6.504980 4.331531 0.000000 5.853014 4.998324 6.349605 2.689276 3.449052 2.168508 3.925034 2.189933 1.096609 3.455585 7.058352 4.650523 7.224584 8.153972 8.594347 9.528098 9.787922 10.192472 2.507324 5.018086 0.000000 4.807870 5.850389 5.796937 2.687190 3.446669 3.921219 2.169075 2.188294 3.454995 1.096675 6.014522 4.702101 6.422439 6.880050 7.792863 8.200131 8.803461 8.986103 5.016209 2.501798 4.363112 0.000000 2.442455 4.069221 4.472695 8.511634 4.714215 5.951946 4.907824 7.213750 7.078427 6.222090 2.090936 3.678708 3.529661 1.097723 4.246784 2.154349 4.239185 3.472837 6.181312 4.272833 8.032421 6.659714 0.000000 4.555277 4.791573 2.502408 9.600394 5.930872 6.834801 6.400576 8.338939 7.976123 7.606054 3.503554 4.887959 2.124568 4.245415 1.098621 4.252799 2.126144 3.495456 6.809726 6.023720 8.757693 8.152856 5.305943 0.000000 4.472467 5.804638 5.593054 10.768840 6.871154 8.103469 7.081365 9.459861 9.299149 8.419594 3.465826 5.674867 4.353109 2.138689 4.253749 1.097916 3.477177 2.122992 8.221206 6.346664 10.241603 8.791414 2.376200 5.321701 0.000000 5.626308 6.181671 4.473886 11.467424 7.564498 8.610607 7.971077 10.159263 9.836981 9.280345 4.263650 6.331726 3.518759 4.238244 2.105666 3.457211 1.098993 2.144303 8.566214 7.399073 10.674977 9.751615 5.303953 2.354538 4.266168 0.000000 5.622885 6.590989 5.605673 11.945007 7.939004 9.117947 8.246725 10.612870 10.370381 9.610345 4.276044 6.647877 4.361379 3.484366 3.477529 2.125977 2.155361 1.097522 9.134017 7.538186 11.278073 10.014552 4.278011 4.277812 2.375442 2.378627 0.000000 7.144008 6.966123 7.741570 1.016207 4.842162 4.053623 4.552032 2.100576 2.662736 3.373349 8.432146 6.282079 8.648344 9.477774 10.050306 10.877806 11.243150 11.605645 4.778445 5.508721 2.469815 3.700661 9.271025 10.216182 11.542426 12.148114 12.692031 0.000000 6.824732 7.226097 7.567079 1.016231 4.841281 4.549391 4.055027 2.100466 3.373683 2.662506 8.102009 6.297078 8.391927 9.064287 9.786136 10.435744 10.913200 11.199943 5.511443 4.773019 3.702786 2.467507 8.824521 10.014954 11.053342 11.834164 12.260825 1.743822 0.000000 1.3018857 0.1821463 0.1787973 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= 194 194 194 194 194 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 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= 8515 NPrTT= 44367 LenC2= 7349 LenP2D= 24266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.51D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -819.092840565475 -819.191645672969 -0.098805107494 -819.271371906679 -0.079726233710 -818.725393781931 0.545978124748 -819.377636769853 -0.652242987922 -819.411315125941 -0.033678356087 -819.423748357841 -0.012433231900 -819.424408259161 -0.000659901320 -819.424473406150 -0.000065146989 -819.424481666279 -0.000008260128 -819.424525127177 -0.000043460898 -819.424524560269 0.000000566908 -819.424525407629 -0.000000847360 -819.424525426907 -0.000000019279 -819.424525450427 -0.000000023520 -819.424525451170 -0.000000000743 -819.424525451251 -0.000000000080 -819.424525451275 -0.000000000024 -819.424525451 18 8.164586875674e+02 -4.291501681887e+03 1.466533561086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37452009e+00 -6.68174143e-01 -9.17283352e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003221155 0.004809951 -0.019976561 0.024176954 -0.013982475 0.065960088 -0.036573449 0.072545559 0.015856212 0.006280217 0.003794695 0.002584262 0.004665373 -0.001343360 0.007341840 0.005403596 -0.002031735 0.008774288 0.009215785 0.002793086 -0.008924545 -0.014119014 -0.002785336 -0.003460074 -0.003460745 0.000548667 -0.001595049 -0.003271028 -0.000126976 0.000933715 -0.011502836 0.007280607 0.018094733 -0.024492218 0.011821130 -0.048768913 0.032142483 -0.065157426 -0.020045230 0.022433280 -0.014698818 -0.018113662 -0.026827795 0.010316185 0.018792963 -0.022909201 -0.005932472 -0.026316870 0.028683648 -0.017673337 -0.012691710 0.027132072 0.007186111 0.023172251 0.001019696 0.000223646 -0.000126772 -0.001080762 -0.000449920 0.001661460 -0.005212178 -0.001460917 0.003806026 -0.003143565 0.001836063 -0.005520841 -0.002760592 0.004074262 -0.000469022 0.002953316 0.001224299 0.000913188 0.002796461 -0.002493545 0.001108371 0.000351288 0.003855173 0.001211923 0.000381337 -0.003411771 -0.002020514 -0.006750361 -0.003847274 0.009257409 -0.002310609 0.003085927 -0.011438968 0.072545559 0.018244979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -819.451961679380 -819.452030779671 -0.000069100291 -819.452020567887 0.000010211784 -819.452031845746 -0.000011277858 -819.451995261716 0.000036584030 -819.451995171268 0.000000090448 -819.451995459920 -0.000000288652 -819.451995499286 -0.000000039366 -819.451995558151 -0.000000058865 -819.451995560200 -0.000000002049 -819.451995560291 -0.000000000090 -819.451995560345 -0.000000000055 -819.451995560351 -0.000000000006 -819.451995560 13 8.154587207442e+02 -4.269727667504e+03 1.456459173346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13234 0.85932 0.94166 0.91914 1.00368 1.27089 1.15691 0.20896 0.46777 0.37374 1.13253 0.85913 0.97716 0.85558 1.25852 1.03174 1.08661 0.39413 0.32880 0.28010 1.13255 0.85912 0.97437 0.87995 1.15659 1.10102 1.10131 0.31201 0.37007 0.36046 1.15903 0.83140 0.81271 0.75702 0.96434 1.14133 1.04836 0.20361 0.45104 0.31316 1.17427 0.81400 0.74940 0.44292 0.88031 0.85996 0.89838 -0.09162 0.07892 -0.11514 1.17442 0.81401 0.75657 0.55600 0.91361 0.79761 0.88918 0.05340 0.21014 0.17618 1.17442 0.81398 0.75688 0.56305 0.93642 0.78570 0.87750 0.08414 0.16645 0.15737 1.17447 0.81410 0.77349 0.30994 0.83742 0.80889 0.89871 -0.06839 0.06466 -0.11459 1.17431 0.81415 0.74366 0.54524 0.92709 0.83619 0.87434 0.16455 0.20100 0.12572 1.17431 0.81415 0.74412 0.53425 0.90609 0.84769 0.88363 0.09114 0.24301 0.16378 1.17456 0.81380 0.78232 0.37086 0.76906 0.84647 0.87374 -0.07653 0.04323 0.07930 1.17470 0.81375 0.80700 0.28021 0.87789 0.76627 0.77285 0.11594 0.15383 0.11660 1.17453 0.81384 0.78540 0.34096 0.89710 0.80344 0.80815 0.03107 0.11176 0.13880 1.17438 0.81404 0.75470 0.54639 0.92056 0.83629 0.86167 0.06990 0.18444 0.18481 1.17446 0.81397 0.76066 0.55463 0.90554 0.82796 0.85344 -0.01875 0.20244 0.18366 1.17444 0.81409 0.75980 0.51693 0.91164 0.82653 0.85640 -0.02416 0.16313 0.15500 1.17445 0.81407 0.76053 0.52010 0.94077 0.81269 0.83915 0.05982 0.14111 0.10262 1.17442 0.81410 0.75677 0.53629 0.94165 0.81811 0.84081 0.12410 0.12047 0.08830 0.51128 0.22456 0.51242 0.22452 0.51456 0.26347 0.51466 0.26507 0.50959 0.24735 0.50932 0.25269 0.51535 0.26777 0.51506 0.27110 0.51548 0.26615 0.49439 0.19332 0.49441 0.19358 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 C C C C C C C C C C C C C C H H H H H H H H H H H -0.334413 -0.204286 -0.247452 -0.682012 0.308592 -0.341120 -0.315919 0.501294 -0.406265 -0.402176 0.323213 0.120974 0.094959 -0.347184 -0.257993 -0.153814 -0.165296 -0.215007 0.264161 0.263060 0.221970 0.220276 0.243059 0.237992 0.216883 0.213840 0.218369 0.312287 0.312009 0.00000 -6.83614015e-01 2.67317234e-01 -1.40265364e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7376 0.6795 -3.5652 4.0239 -40.5954 -107.1029 -102.0930 -6.3681 -2.4216 0.5399 42.6684 -23.8391 -18.8292 -6.3681 -2.4216 0.5399 -121.8770 47.5079 -26.6089 8.1168 55.3149 -11.0381 -2.8546 16.2573 -19.8587 42.5799 -4398.5608 -573.6668 -667.5949 -160.9572 39.4603 80.3999 -3.4377 63.8720 -12.1344 -1228.5251 -1146.8483 -190.5984 -29.8539 28.1926 1.3557 0 -819.4519956 5.768E-9 5.858E-5 31.7228754,-17.7238206,-13.9990548,-4.7345512,-1.8004124,0.4014296 C01 [X(C14H11N1O3)] -0.683614 0.2673172 -1.4026536 @ 0.000192421 -0.000037465 -0.000047725 -0.000084846 0.000095734 -0.000220629 0.000001812 0.000004031 -0.000016912 0.000009664 0.000035061 0.000021039 -0.000028192 0.000028490 -0.000047150 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AuxInfo=1/0/N:18,17,16,15,14,6,7,9,10,5,8,13,11,12,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s1;s1s2s5;s3s11;s11;s13;s14;s15;s16s17;s6;s7;s9;s10;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000254857 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:18,17,16,15,14,6,7,9,10,5,8,13,11,12,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s1;s1s2s5;s3s11;s11;s13;s14;s15;s16s17;s6;s7;s9;s10;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6532.inp" -scrdir="/scratch/" chk=000254857-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 000254857 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000299 0.000065 0.033672 0.011794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.955042e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1178.3577685552 202 476 202 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 230.15469999999988 AuxInfo=1/0/N:18,17,16,15,14,6,7,9,10,5,8,13,11,12,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s1;s1s2s5;s3s11;s11;s13;s14;s15;s16s17;s6;s7;s9;s10;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357321 0.000000 2.689499 2.977659 0.000000 6.419287 6.528207 7.118767 0.000000 2.421029 2.443748 3.491909 4.240716 0.000000 3.738866 2.930338 4.425975 3.723114 1.423351 0.000000 2.778290 3.711001 3.977641 3.725359 1.421710 2.449461 0.000000 5.066505 5.162443 5.840371 1.389135 2.851581 2.453919 2.456555 0.000000 4.871730 4.328885 5.511460 2.448299 2.456010 1.399953 2.828430 1.429581 0.000000 4.176427 4.893478 5.156731 2.448013 2.453566 2.824562 1.401217 1.429010 2.460723 0.000000 1.398105 2.858152 2.392765 7.711927 3.669261 4.909540 4.053873 6.359474 6.114193 5.447918 0.000000 1.470794 1.244927 2.700045 5.707054 1.467208 2.482623 2.536225 4.318007 3.778019 3.813156 2.469541 0.000000 2.431515 3.136847 1.282403 7.975930 4.065350 5.156115 4.520482 6.650610 6.341837 5.834607 1.496709 2.952863 0.000000 2.352744 3.860579 3.719196 8.726536 4.758598 6.009694 5.034787 7.393681 7.202693 6.408198 1.390316 3.574965 2.621320 0.000000 3.796406 4.327535 2.380037 9.386855 5.518637 6.552099 5.962219 8.078746 7.749635 7.255857 2.583797 4.359502 1.465289 3.170707 0.000000 3.742552 5.019077 4.539327 10.119401 6.140047 7.369978 6.409324 8.789207 8.589609 7.777532 2.557812 4.900879 3.281598 1.431911 3.172707 0.000000 4.561338 5.266143 3.712824 10.546095 6.589329 7.686382 6.985029 9.222336 8.919825 8.320784 3.183898 5.342254 2.606231 3.159981 1.388773 2.535146 0.000000 4.563320 5.560182 4.549744 10.867072 6.854767 8.036042 7.181152 9.531171 9.282108 8.549742 3.197662 5.573102 3.289157 2.547006 2.559769 1.392773 1.435991 0.000000 4.094693 2.608690 4.578467 4.616826 2.171113 1.095190 3.435343 3.451504 2.172512 3.919564 5.099792 2.663763 5.266953 6.182880 6.568365 7.475728 7.685675 8.074156 0.000000 2.398532 4.003891 3.787305 4.613271 2.173099 3.436957 1.093177 3.449543 3.921496 2.168857 3.538542 2.759630 4.114792 4.391670 5.493151 5.709699 6.401873 6.504980 4.331531 0.000000 5.853014 4.998324 6.349605 2.689275 3.449052 2.168508 3.925034 2.189933 1.096609 3.455585 7.058353 4.650523 7.224584 8.153972 8.594347 9.528098 9.787922 10.192472 2.507325 5.018086 0.000000 4.807869 5.850389 5.796937 2.687190 3.446669 3.921218 2.169075 2.188294 3.454995 1.096675 6.014523 4.702101 6.422439 6.880050 7.792863 8.200131 8.803461 8.986104 5.016209 2.501798 4.363111 0.000000 2.442455 4.069221 4.472695 8.511634 4.714216 5.951946 4.907824 7.213750 7.078427 6.222090 2.090936 3.678707 3.529661 1.097723 4.246784 2.154349 4.239186 3.472837 6.181311 4.272832 8.032421 6.659714 0.000000 4.555277 4.791573 2.502408 9.600395 5.930872 6.834801 6.400576 8.338939 7.976124 7.606054 3.503554 4.887959 2.124568 4.245415 1.098621 4.252799 2.126144 3.495457 6.809725 6.023721 8.757693 8.152856 5.305943 0.000000 4.472467 5.804638 5.593055 10.768840 6.871154 8.103469 7.081365 9.459862 9.299149 8.419594 3.465826 5.674867 4.353109 2.138689 4.253749 1.097916 3.477178 2.122991 8.221206 6.346665 10.241603 8.791415 2.376201 5.321702 0.000000 5.626308 6.181671 4.473886 11.467424 7.564499 8.610607 7.971078 10.159263 9.836981 9.280345 4.263650 6.331726 3.518760 4.238244 2.105666 3.457211 1.098993 2.144304 8.566214 7.399074 10.674977 9.751615 5.303953 2.354538 4.266168 0.000000 5.622885 6.590989 5.605673 11.945007 7.939004 9.117947 8.246725 10.612870 10.370381 9.610345 4.276043 6.647877 4.361379 3.484366 3.477529 2.125977 2.155361 1.097521 9.134016 7.538185 11.278072 10.014552 4.278011 4.277812 2.375442 2.378627 0.000000 7.144007 6.966123 7.741570 1.016206 4.842161 4.053623 4.552031 2.100576 2.662736 3.373349 8.432146 6.282079 8.648344 9.477774 10.050306 10.877806 11.243150 11.605645 4.778445 5.508721 2.469815 3.700660 9.271025 10.216182 11.542427 12.148114 12.692031 0.000000 6.824732 7.226097 7.567079 1.016231 4.841281 4.549390 4.055027 2.100466 3.373684 2.662506 8.102009 6.297078 8.391927 9.064287 9.786136 10.435743 10.913200 11.199943 5.511443 4.773019 3.702786 2.467506 8.824521 10.014955 11.053342 11.834165 12.260825 1.743822 0.000000 C14H11NO3 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 0 230.15469999999988 AuxInfo=1/0/N:18,17,16,15,14,6,7,9,10,5,8,13,11,12,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s1;s1s2s5;s3s11;s11;s13;s14;s15;s16s17;s6;s7;s9;s10;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3018857 0.1821463 0.1787973 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= 8515 NPrTT= 44367 LenC2= 7349 LenP2D= 24266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.51D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -819.121457173885 -819.098085294467 0.023371879418 -818.932729776613 0.165355517854 -817.391330655398 1.541399121215 -817.391345905703 -0.000015250305 -817.331900019339 0.059445886364 -814.336507967928 2.995392051411 -812.732656077212 1.603851890716 -818.529192473989 -5.796536396776 -818.506365867360 0.022826606628 -819.440651370673 -0.934285503313 -819.417065139755 0.023586230918 -819.416543803577 0.000521336178 -819.450248868590 -0.033705065013 -819.451831158884 -0.001582290294 -819.451946211652 -0.000115052768 -819.451970902466 -0.000024690814 -819.451971742090 -0.000000839624 -819.451972537065 -0.000000794975 -819.451972578699 -0.000000041634 -819.451972585276 -0.000000006577 -819.451972586484 -0.000000001209 -819.451972586560 -0.000000000075 -819.451972586611 -0.000000000051 -819.451972586611 0.000000000000 -819.451972587 25 8.154589085505e+02 -4.269728058220e+03 1.456459408527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388129. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.73D-15 1.11D-09 XBig12= 1.14D+03 1.96D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.73D-15 1.11D-09 XBig12= 4.65D+02 5.51D+00. 87 vectors produced by pass 2 Test12= 9.73D-15 1.11D-09 XBig12= 1.09D+00 1.30D-01. 87 vectors produced by pass 3 Test12= 9.73D-15 1.11D-09 XBig12= 7.56D-04 2.88D-03. 72 vectors produced by pass 4 Test12= 9.73D-15 1.11D-09 XBig12= 2.12D-07 4.97D-05. 14 vectors produced by pass 5 Test12= 9.73D-15 1.11D-09 XBig12= 1.68D-11 3.53D-07. 3 vectors produced by pass 6 Test12= 9.73D-15 1.11D-09 XBig12= 2.32D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 437 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.813 -9.511 139.365 -14.895 -0.826 113.368 665.970 -41.408 325.552 -70.336 4.422 235.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1664.600S 2018-02-13T21:23:52.000+01:00 -18.80218 -18.75049 -18.73189 -14.02453 -10.02142 -9.98693 -9.97970 -9.96537 -9.93583 -9.93413 -9.93096 -9.93061 -9.92438 -9.91117 -9.91069 -9.91042 -9.90744 -9.90720 -1.00162 -0.93696 -0.91971 -0.85625 -0.77467 -0.76989 -0.72027 -0.69807 -0.68159 -0.67859 -0.61673 -0.59239 -0.57822 -0.56419 -0.53187 -0.50549 -0.48791 -0.48309 -0.47053 -0.46316 -0.44526 -0.40754 -0.40318 -0.39797 -0.39335 -0.38149 -0.37631 -0.37047 -0.36760 -0.35444 -0.34449 -0.34152 -0.33453 -0.32382 -0.31925 -0.30848 -0.30303 -0.28352 -0.27361 -0.25079 -0.23043 -0.22635 -0.20137 -0.19536 -0.18571 -0.10763 -0.08597 -0.06939 -0.03817 0.01928 0.04708 0.05340 0.05781 0.06909 0.09118 0.09449 0.10548 0.11446 0.11608 0.13038 0.14324 0.15124 0.15402 0.15725 0.16308 0.17796 0.18254 0.19180 0.20511 0.21420 0.22246 0.23195 0.23679 0.24768 0.25382 0.25911 0.26569 0.27531 0.28069 0.28395 0.30522 0.31380 0.31895 0.32273 0.33104 0.33649 0.34117 0.34263 0.35130 0.35589 0.35769 0.36182 0.37634 0.38159 0.38282 0.38871 0.39403 0.39749 0.40558 0.40844 0.41533 0.42677 0.43178 0.43376 0.44249 0.44867 0.46206 0.47320 0.48052 0.48537 0.49277 0.50031 0.52214 0.53750 0.54695 0.55725 0.56384 0.60085 0.62042 0.62629 0.63453 0.64770 0.65749 0.66273 0.67091 0.69725 0.71585 0.73068 0.74172 0.76853 0.78903 0.80656 0.83571 0.85934 0.87230 0.87633 0.89703 0.90143 0.92182 0.92628 0.93123 0.94204 0.95850 0.97223 0.97586 0.99550 0.99849 1.03590 1.05025 1.05800 1.09249 1.11346 1.14640 1.16028 1.19147 1.20027 1.21902 1.27650 1.32797 1.37002 1.40542 1.44613 1.47599 1.72442 1.74955 1.80239 22.24442 22.29948 22.48572 22.51512 22.53005 22.57120 22.57340 22.58146 22.61863 22.66778 22.68380 22.71133 22.73142 22.77679 31.47700 41.55477 41.57349 41.59702 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 C C C C C C C C C C C C C C H H H H H H H H H H H -0.334444 -0.204302 -0.247503 -0.682025 0.308642 -0.341109 -0.316061 0.501360 -0.406205 -0.402237 0.323239 0.121048 0.095082 -0.347205 -0.258067 -0.153807 -0.165307 -0.214990 0.264168 0.263103 0.221948 0.220255 0.243046 0.238003 0.216872 0.213843 0.218355 0.312285 0.312011 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C C C C C C C C -0.334444 -0.204302 -0.247503 -0.057729 0.308642 -0.076940 -0.052958 0.501360 -0.184257 -0.181981 0.323239 0.121048 0.095082 -0.104159 -0.020064 0.063066 0.048536 0.003364 0.00000 6.65507520e-01 1.32767783e+00 -5.48387967e-01 3.33813068e+02 -9.51063441e+00 1.39365058e+02 -1.48949716e+01 -8.25577237e-01 1.13367606e+02 -8.8064 -3.8761 -2.1663 -0.0003 0.0005 0.0008 21.5023 37.3528 44.9532 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 21.4785 37.3008 44.9331 74.5180 99.2812 134.7177 156.7366 193.9200 243.8801 266.5018 344.7937 350.3241 360.3200 369.0694 383.4371 409.0839 418.2475 419.7736 420.8097 475.2349 499.7786 509.9050 591.1227 599.1836 624.7661 636.1853 659.6727 691.3821 729.5121 747.4893 752.0828 770.1994 819.0777 822.2387 841.9281 863.6416 869.2312 918.7070 943.2441 955.3754 970.5469 979.4919 1000.0000 1002.7407 1019.0486 1021.0914 1037.8948 1133.3419 1142.0333 1182.6632 1210.7191 1241.4258 1269.5110 1280.3680 1309.8554 1328.7698 1378.8552 1392.6869 1397.6504 1451.5333 1456.8399 1508.0391 1518.3416 1552.0282 1571.7153 1603.9864 1614.5037 1631.7296 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