Gaussian 09 GINC-KIMIK2068 CBGUSER 000230533 EM64L-G09RevD.01 4-Jan-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 156.09779999999995 0 1 AuxInfo=1/0/N:11,9,8,7,5,6,10,12,4,3,1,2/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s1s3s6;s8;s2s3s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12251.inp" -scrdir="/scratch/" chk=000230533.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 000230533 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 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 10 12 10 12 26 12 27 28 6 7 13 14 9 10 15 8 16 17 11 18 19 20 21 22 23 24 25 1.205 1.2091 1.434 1.4409 1.0224 1.4134 1.0067 1.014 1.5394 1.5332 1.1104 1.1081 1.5292 1.5338 1.1175 1.5357 1.1077 1.1066 1.5266 1.1077 1.1084 1.0974 1.0956 1.1007 1.096 1.0965 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 12 12 27 6 6 6 7 7 13 5 5 5 9 9 10 5 5 5 8 8 16 7 7 7 11 11 18 6 6 6 20 20 21 1 1 3 8 8 8 23 23 24 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 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 11 11 11 12 12 12 12 26 26 27 28 28 7 13 14 13 14 14 9 10 15 10 15 15 8 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 3 6 6 23 24 25 24 25 25 3 4 4 123.7462 118.7681 117.3684 121.2175 116.2488 114.2 112.3282 109.6294 109.0823 110.1605 109.9378 105.4688 111.6583 108.7963 109.0718 107.5593 108.4539 111.3144 111.1899 110.1055 110.2411 109.416 109.6157 106.143 111.6835 109.964 109.8061 109.7237 109.6785 105.8164 111.6606 111.4708 111.4548 107.5723 106.872 107.5679 121.0848 125.4376 113.4401 111.6827 111.0657 111.7785 107.2243 107.5431 107.3061 124.4207 121.9007 113.4557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 26 26 10 10 26 26 27 27 28 28 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 10 10 10 15 15 15 5 5 9 9 15 15 5 5 5 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 1 6 1 6 2 4 2 4 2 3 2 3 9 10 15 9 10 15 9 10 15 8 16 17 8 16 17 8 16 17 20 21 22 20 21 22 20 21 22 1 3 1 3 1 3 11 18 19 11 18 19 11 18 19 23 24 25 23 24 25 23 24 25 -16.9564 165.1555 167.0894 -10.7987 -33.7961 151.5563 142.2106 -32.4371 157.361 -27.8393 10.9232 -174.277 171.0613 -70.3803 51.2161 -66.1148 52.4435 174.04 48.9105 167.4688 -70.9348 -178.3244 60.2375 -56.5413 59.1514 -62.2867 -179.0656 -56.6604 -178.0985 65.1227 -178.5833 -58.2333 61.9698 62.1233 -177.5267 -57.3236 -58.3749 61.9751 -177.8218 -67.5317 110.2484 53.5739 -128.646 172.2497 -9.9702 179.9832 57.9209 -58.1217 -58.1767 179.7611 63.7185 57.8367 -64.2255 179.7319 60.4464 -179.9083 -60.095 -177.3532 -57.708 62.1053 -61.5222 58.1231 177.9364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5076 LenP2D= 17015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.71D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00294 0.00302 0.00326 0.00351 0.00412 0.00898 0.01199 0.01202 0.01271 0.01675 0.03435 0.03489 0.03496 0.03700 0.04279 0.04631 0.04766 0.04807 0.04825 0.05290 0.05494 0.05503 0.05558 0.05567 0.05694 0.08337 0.08432 0.08501 0.12217 0.12242 0.12319 0.15169 0.15473 0.15872 0.16000 0.16001 0.16016 0.16024 0.16031 0.16098 0.16430 0.17423 0.19864 0.21432 0.21914 0.22324 0.24308 0.24820 0.25053 0.26993 0.28259 0.28850 0.29363 0.29558 0.29841 0.30034 0.31948 0.32571 0.32767 0.32830 0.32858 0.32977 0.33031 0.33659 0.33995 0.34109 0.34143 0.34167 0.34760 0.36799 0.38460 0.43343 0.44000 0.45765 0.47095 0.77350 0.96545 RFO step: Lambda=-2.83437320D-08. 1 2 0.00035696 0.00000012 0.00000018 0.00000014 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 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 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 2.37059 2.36707 2.67481 2.71201 1.93313 2.63925 1.92480 1.92420 2.92962 2.91972 2.09274 2.09537 2.93360 2.91705 2.10022 2.92136 2.09655 2.10037 2.91740 2.09638 2.09479 2.08861 2.08820 2.08642 2.09074 2.08895 2.09148 2.21086 2.02758 2.04256 2.15112 2.03528 2.07272 1.98803 1.88382 1.89307 1.91278 1.91224 1.87009 1.94418 1.91961 1.89682 1.88789 1.89765 1.91758 1.96833 1.91183 1.91424 1.89964 1.90413 1.86261 1.97032 1.90671 1.90123 1.91349 1.91263 1.85591 1.95208 1.92430 1.91650 1.88988 1.88483 1.89487 2.15782 2.13619 1.98915 1.93576 1.94590 1.93862 1.88061 1.87931 1.88089 2.18003 2.15115 1.95133 -0.17319 2.95991 3.04204 -0.10805 -0.37387 2.80598 2.69354 -0.40980 2.86992 -0.30919 -0.03434 3.06974 3.03293 -1.15723 0.94262 -1.12201 0.97102 3.07088 0.89861 2.99164 -1.19169 -3.13295 1.03178 -1.00705 1.03805 -1.08041 -3.11923 -1.00922 -3.12767 1.11669 -3.12035 -1.01649 1.07061 1.05115 -3.12817 -1.04107 -1.03054 1.07332 -3.12276 -0.90671 2.24326 1.22016 -1.91305 -2.99397 0.15600 3.14014 1.00630 -1.01422 -1.01768 3.13166 1.11114 1.00854 -1.12531 3.13736 1.04170 3.13749 -1.04761 -3.11145 -1.01566 1.08243 -1.08070 1.01510 3.11318 -0.00004 0.00006 0.00000 -0.00007 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00007 0.00005 -0.00014 0.00001 0.00002 -0.00004 -0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00005 -0.00005 -0.00003 -0.00005 -0.00004 -0.00005 0.00007 -0.00003 -0.00004 -0.00015 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00004 0.00000 -0.00003 -0.00001 0.00000 -0.00005 0.00009 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00002 0.00005 -0.00004 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00004 0.00009 0.00024 0.00016 0.00012 0.00005 -0.00029 -0.00022 -0.00017 -0.00010 -0.00067 -0.00074 0.00006 -0.00001 0.00020 0.00019 0.00027 0.00021 0.00019 0.00027 0.00017 0.00015 0.00024 0.00008 0.00005 0.00008 0.00007 0.00004 0.00006 0.00013 0.00010 0.00012 -0.00027 -0.00025 -0.00021 -0.00023 -0.00021 -0.00018 -0.00031 -0.00029 -0.00026 -0.00001 0.00007 -0.00002 0.00006 -0.00003 0.00005 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 0.00013 0.00013 0.00012 0.00014 0.00014 0.00013 0.00012 0.00012 0.00011 -0.00003 0.00005 -0.00002 -0.00013 0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00011 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00007 -0.00004 -0.00003 -0.00003 -0.00010 0.00002 0.00003 0.00002 -0.00005 0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00009 0.00000 -0.00009 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00010 -0.00001 -0.00010 -0.00022 -0.00010 -0.00024 -0.00012 -0.00026 -0.00017 -0.00023 -0.00014 -0.00043 -0.00052 0.00013 0.00005 -0.00032 -0.00035 -0.00035 -0.00026 -0.00029 -0.00029 -0.00027 -0.00030 -0.00030 0.00012 0.00013 0.00013 0.00006 0.00007 0.00007 0.00006 0.00007 0.00007 -0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00057 0.00045 0.00052 0.00040 0.00055 0.00043 0.00007 0.00007 0.00006 0.00005 0.00004 0.00003 0.00006 0.00006 0.00005 0.00008 0.00008 0.00008 0.00010 0.00010 0.00010 0.00007 0.00007 0.00007 -0.00006 0.00012 0.00003 -0.00027 0.00003 0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00000 0.00005 -0.00014 0.00003 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00005 -0.00001 -0.00004 -0.00003 -0.00003 0.00014 -0.00007 -0.00006 -0.00018 -0.00010 0.00001 0.00004 0.00002 -0.00002 0.00001 -0.00003 -0.00004 -0.00002 -0.00005 0.00001 0.00000 -0.00003 0.00009 -0.00004 -0.00003 0.00001 0.00005 0.00002 -0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00005 0.00005 0.00000 -0.00005 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00003 0.00007 -0.00011 -0.00007 -0.00055 -0.00038 -0.00041 -0.00024 -0.00110 -0.00126 0.00019 0.00003 -0.00012 -0.00017 -0.00008 -0.00006 -0.00011 -0.00002 -0.00010 -0.00015 -0.00006 0.00020 0.00018 0.00020 0.00013 0.00012 0.00013 0.00018 0.00017 0.00019 -0.00029 -0.00028 -0.00024 -0.00021 -0.00020 -0.00017 -0.00030 -0.00030 -0.00026 0.00056 0.00052 0.00050 0.00046 0.00052 0.00048 0.00009 0.00009 0.00008 0.00006 0.00006 0.00005 0.00009 0.00009 0.00007 0.00021 0.00021 0.00020 0.00023 0.00024 0.00023 0.00019 0.00019 0.00018 2.37053 2.36719 2.67484 2.71174 1.93316 2.63926 1.92479 1.92417 2.92958 2.91974 2.09275 2.09537 2.93364 2.91691 2.10025 2.92131 2.09653 2.10036 2.91739 2.09637 2.09479 2.08858 2.08815 2.08641 2.09070 2.08892 2.09145 2.21100 2.02751 2.04249 2.15094 2.03518 2.07273 1.98807 1.88384 1.89305 1.91279 1.91222 1.87005 1.94416 1.91955 1.89683 1.88789 1.89763 1.91768 1.96829 1.91180 1.91426 1.89969 1.90414 1.86260 1.97032 1.90674 1.90126 1.91347 1.91260 1.85590 1.95206 1.92428 1.91648 1.88991 1.88482 1.89492 2.15787 2.13619 1.98909 1.93577 1.94588 1.93861 1.88062 1.87931 1.88089 2.18008 2.15111 1.95133 -0.17316 2.95998 3.04192 -0.10812 -0.37441 2.80560 2.69313 -0.41004 2.86882 -0.31045 -0.03415 3.06977 3.03281 -1.15740 0.94254 -1.12206 0.97092 3.07086 0.89851 2.99149 -1.19175 -3.13275 1.03196 -1.00684 1.03818 -1.08029 -3.11910 -1.00903 -3.12750 1.11688 -3.12064 -1.01677 1.07037 1.05094 -3.12837 -1.04124 -1.03085 1.07302 -3.12303 -0.90615 2.24378 1.22066 -1.91259 -2.99344 0.15648 3.14024 1.00639 -1.01414 -1.01762 3.13172 1.11119 1.00862 -1.12522 3.13743 1.04191 3.13770 -1.04741 -3.11122 -1.01542 1.08265 -1.08051 1.01529 3.11336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.001159 0.000357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.088292e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 10 12 10 12 26 12 27 28 6 7 13 14 9 10 15 8 16 17 11 18 19 20 21 22 23 24 25 1.2545 1.2526 1.4154 1.4351 1.023 1.3966 1.0186 1.0182 1.5503 1.5451 1.1074 1.1088 1.5524 1.5436 1.1114 1.5459 1.1094 1.1115 1.5438 1.1094 1.1085 1.1052 1.105 1.1041 1.1064 1.1054 1.1068 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 10 12 12 12 27 6 6 6 7 7 13 5 5 5 9 9 10 5 5 5 8 8 16 7 7 7 11 11 18 6 6 6 20 20 21 1 1 3 8 8 8 23 23 24 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 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 11 11 11 12 12 12 12 26 26 27 28 28 7 13 14 13 14 14 9 10 15 10 15 15 8 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 3 6 6 23 24 25 24 25 25 3 4 4 126.6729 116.1716 117.0299 123.2501 116.6127 118.7582 113.9057 107.9351 108.465 109.5942 109.5635 107.1483 111.3936 109.9853 108.6797 108.168 108.7275 109.8694 112.777 109.5399 109.678 108.8416 109.0985 106.7198 112.8911 109.2464 108.9325 109.635 109.5855 106.3358 111.8457 110.2545 109.8072 108.2822 107.993 108.5683 123.6338 122.3946 113.9697 110.9108 111.4917 111.0747 107.7512 107.6763 107.7672 124.9066 123.2521 111.8032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 26 26 10 10 26 26 27 27 28 28 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 10 10 10 15 15 15 5 5 9 9 15 15 5 5 5 16 16 16 17 17 17 7 7 7 18 18 18 19 19 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 1 6 1 6 2 4 2 4 2 3 2 3 9 10 15 9 10 15 9 10 15 8 16 17 8 16 17 8 16 17 20 21 22 20 21 22 20 21 22 1 3 1 3 1 3 11 18 19 11 18 19 11 18 19 23 24 25 23 24 25 23 24 -9.923 169.5904 174.2959 -6.1908 -21.421 160.7709 154.3284 -23.4797 164.4344 -17.715 -1.9675 175.883 173.7738 -66.3045 54.0083 -64.2862 55.6354 175.9483 51.4866 171.4082 -68.2789 -179.5049 59.1164 -57.6995 59.4758 -61.9029 -178.7188 -57.8239 -179.2025 63.9815 -178.7831 -58.2406 61.3416 60.2264 -179.2311 -59.6489 -59.0459 61.4966 -178.9213 -51.9508 128.5291 69.9102 -109.61 -171.5416 8.9383 179.9171 57.6567 -58.1106 -58.3088 179.4309 63.6636 57.7849 -64.4754 179.7573 59.6849 179.765 -60.0236 -178.273 -58.193 62.0185 -61.9194 58.1607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09779999999995 AuxInfo=1/0/N:11,9,8,7,5,6,10,12,4,3,1,2/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s1s3s6;s8;s2s3s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.959223 0.000000 2.300639 2.346862 0.000000 4.129524 2.294725 2.386422 0.000000 3.072250 5.460181 3.455871 5.631899 0.000000 2.438871 4.396817 2.481724 4.851205 1.539351 0.000000 3.781914 5.684457 3.510483 5.241499 1.533194 2.552168 0.000000 4.939821 7.038994 4.973179 6.518297 2.532033 3.911439 1.535699 0.000000 2.940487 4.973238 3.582547 5.942030 2.538793 1.529163 3.902455 5.063978 0.000000 1.205035 2.995350 1.434024 3.696252 2.498747 1.533825 3.095236 4.475196 2.471069 0.000000 5.974742 7.652621 5.621307 6.692501 3.892973 5.085895 2.534044 1.526621 6.389825 5.459825 0.000000 2.880177 1.209122 1.440890 1.413371 4.799631 3.842799 4.777805 6.151115 4.745136 2.535406 6.643987 0.000000 2.781815 5.530918 3.853055 5.951893 1.110423 2.179700 2.181113 2.777041 2.836245 2.672556 4.196564 5.028093 0.000000 4.025107 6.435828 4.407196 6.629101 1.108076 2.170881 2.176502 2.752758 2.690946 3.451603 4.178465 5.795751 1.765565 0.000000 3.322095 4.644008 2.533621 4.744245 2.177772 1.117532 2.726808 4.160925 2.160807 2.201725 5.142910 3.934127 3.097415 2.574455 0.000000 3.345633 4.949914 2.934108 4.365294 2.178329 2.807647 1.107651 2.171677 4.261594 2.759712 2.762554 4.007624 2.536666 3.095984 3.053335 0.000000 4.419528 5.914434 3.597674 5.217770 2.179239 2.780215 1.106558 2.173434 4.151403 3.496988 2.762538 4.904589 3.100461 2.552444 2.487661 1.770007 0.000000 5.580950 7.812864 5.667128 7.388353 2.763730 4.193161 2.178788 1.107742 5.135378 5.063879 2.167743 6.948376 3.104405 2.519981 4.369990 3.091728 2.539637 0.000000 4.774663 7.106822 5.266532 6.807741 2.763157 4.209356 2.177289 1.108446 5.224064 4.583310 2.167689 6.342617 2.544492 3.070579 4.711552 2.531839 3.091781 1.767788 0.000000 3.226705 4.640783 3.591218 5.805268 3.502353 2.186677 4.724154 6.008191 1.097438 2.743994 7.250723 4.566862 3.838220 3.717133 2.502999 4.955797 4.840704 6.126888 6.216510 0.000000 3.974050 6.024972 4.480157 6.848810 2.791443 2.182952 4.169476 5.159170 1.095646 3.447255 6.526400 5.726724 3.209941 2.485869 2.522709 4.767346 4.302623 4.993467 5.398777 1.769419 0.000000 2.696787 5.100817 4.030674 6.327102 2.822786 2.186549 4.283508 5.279390 1.100651 2.702570 6.680933 5.042872 2.673417 3.035631 3.093028 4.557758 4.771334 5.393566 5.206200 1.765488 1.771963 0.000000 5.755322 7.175522 5.334073 6.081707 4.227794 5.264768 2.807979 2.183599 6.657978 5.326939 1.095986 6.166204 4.426234 4.754044 5.370127 2.582581 3.130375 3.092102 2.534763 7.449439 6.962100 6.900314 0.000000 6.853319 8.658532 6.675258 7.723961 4.702091 6.016099 3.492046 2.176260 7.230885 6.429524 1.096460 7.679495 4.875040 4.850457 6.129340 3.772008 3.772192 2.501867 2.504139 8.150542 7.293316 7.445890 1.764962 0.000000 6.437491 7.870333 5.724634 6.718511 4.227246 5.249170 2.806529 2.184551 6.587033 5.742195 1.095673 6.782041 4.770447 4.418775 5.069224 3.129458 2.581571 2.540080 3.092983 7.372421 6.651839 7.042033 1.767938 1.765638 0.000000 3.188259 3.159368 1.022446 2.576149 3.502106 2.595816 3.312325 4.804767 3.832948 2.124404 5.318652 2.115675 4.151729 4.334649 2.217630 2.871548 3.088779 5.430464 5.304767 3.858823 4.553297 4.493845 5.109336 6.406854 5.233487 0.000000 4.428793 3.170560 2.601795 1.006748 5.438115 4.882984 4.787260 5.957340 6.151448 3.890661 5.947836 2.118045 5.817831 6.421009 4.708979 3.878654 4.703540 6.858217 6.315430 6.161417 6.979603 6.582412 5.293765 6.965224 5.923545 2.538326 0.000000 4.780141 2.510287 3.301170 1.014026 6.561327 5.778238 6.178321 7.399494 6.793317 4.525088 7.512615 2.072097 6.797718 7.582312 5.722832 5.248834 6.199813 8.310211 7.621791 6.597320 7.741750 7.103941 6.817514 8.511159 7.572614 3.577331 1.696686 0.000000 1.1102231 0.4859295 0.3699812 -10.00977 -9.91839 -9.89751 -9.89543 -9.89336 -9.88450 -9.88159 -0.99836 -0.98042 -0.85740 -0.82144 -0.74911 -0.71093 -0.64970 -0.61534 -0.57870 -0.54041 -0.52554 -0.52233 -0.50598 -0.46874 -0.45371 -0.42112 -0.40728 -0.39426 -0.38214 -0.37121 -0.36576 -0.36476 -0.35327 -0.34069 -0.33274 -0.32589 -0.30799 -0.30084 -0.29596 -0.28437 -0.27374 -0.24655 -0.24135 -0.22850 -0.20894 -0.04672 0.00359 0.03676 0.07026 0.08357 0.08757 0.10025 0.10234 0.11855 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13244 0.85920 0.97620 0.82608 1.17239 1.15269 1.08772 0.38152 0.38116 0.19039 1.13245 0.85923 0.97613 0.82689 1.12593 1.22066 1.06450 0.29210 0.38481 0.30139 1.15922 0.83108 0.82805 0.72745 1.00766 1.10443 0.99142 0.24514 0.39108 0.19602 1.15918 0.83126 0.83023 0.73005 1.00773 0.98657 1.13734 0.22801 0.25054 0.46476 1.17429 0.81418 0.72451 0.63272 0.86320 0.88375 0.91525 0.10825 0.10796 0.19152 1.17429 0.81406 0.72484 0.58073 0.86716 0.87262 0.89676 0.06880 0.03178 0.14096 1.17429 0.81422 0.72472 0.60840 0.88440 0.88233 0.89685 0.11570 0.09812 0.15675 1.17428 0.81427 0.72465 0.60318 0.87506 0.87962 0.90673 0.11827 0.08465 0.17461 1.17421 0.81429 0.72425 0.70545 0.92948 0.86106 0.93374 0.23321 0.13979 0.22905 1.17456 0.81395 0.79305 0.26358 0.83469 0.78982 0.85703 0.08706 0.10604 0.03631 1.17422 0.81434 0.72624 0.67417 0.92216 0.88542 0.91219 0.23172 0.15628 0.21279 1.17449 0.81441 0.79477 0.14483 0.84660 0.83576 0.81145 0.12813 0.09922 0.10577 0.50959 0.25899 0.51349 0.28231 0.51361 0.28329 0.51549 0.27759 0.51536 0.30532 0.51441 0.28902 0.51369 0.28157 0.51347 0.25722 0.51441 0.26667 0.50877 0.24367 0.51503 0.27190 0.51495 0.26223 0.51535 0.27361 0.49331 0.19614 0.50099 0.19750 0.49270 0.17294 3.2964 2.1564 -4.5634 6.0283 -83.0715 -64.4392 -76.7562 -9.3455 7.8928 -0.4875 -8.3158 10.3164 -2.0006 -9.3455 7.8928 -0.4875 20.1753 52.8367 12.7073 -30.5057 39.0622 -8.5677 1.0958 17.5770 -0.0771 4.9561 -2734.8659 -1065.2670 -317.1755 -151.1351 91.6590 -118.6554 93.3297 31.5432 119.6681 -544.5412 -512.3587 -236.3114 30.8677 34.1173 -20.2408 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 0 156.09779999999995 AuxInfo=1/0/N:11,9,8,7,5,6,10,12,4,3,1,2/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s1s3s6;s8;s2s3s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.970818 0.000000 2.354602 2.384535 0.000000 4.270761 2.331971 2.345017 0.000000 2.980009 5.524403 3.627359 5.835773 0.000000 2.455883 4.488533 2.482252 4.793361 1.550288 0.000000 3.595742 5.777838 3.843933 5.670289 1.545050 2.594583 0.000000 4.740810 7.109226 5.339763 7.077289 2.574189 3.970300 1.545917 0.000000 3.084306 5.043754 3.450084 5.717382 2.563020 1.552392 3.958016 5.133850 0.000000 1.254462 3.025982 1.415449 3.685933 2.534168 1.543634 3.124766 4.527098 2.507408 0.000000 5.759028 7.750445 6.064737 7.406161 3.954376 5.169364 2.574869 1.543822 6.486830 5.520695 0.000000 2.975368 1.252602 1.435136 1.396631 4.943549 3.862174 5.042214 6.460689 4.662465 2.547461 7.027546 0.000000 2.658794 5.525242 4.021318 6.233698 1.107430 2.164983 2.182016 2.816811 2.813811 2.709263 4.253493 5.179247 0.000000 3.979024 6.507481 4.516964 6.739926 1.108822 2.172965 2.182657 2.803852 2.718811 3.482553 4.244004 5.893960 1.783254 0.000000 3.336263 4.806140 2.515240 4.586231 2.177666 1.111387 2.787208 4.232838 2.180133 2.187272 5.251171 3.940277 3.079254 2.547747 0.000000 3.095609 5.021477 3.346819 4.948666 2.182818 2.838018 1.109446 2.174518 4.299329 2.773910 2.798198 4.336057 2.527220 3.098653 3.112656 0.000000 4.271514 6.061289 3.899911 5.540158 2.186106 2.829980 1.111466 2.179359 4.229986 3.514066 2.798896 5.140201 3.100688 2.544501 2.564858 1.782060 0.000000 5.421372 7.894550 5.976488 7.837013 2.797994 4.247734 2.179714 1.109357 5.208586 5.114959 2.182901 7.211016 3.140291 2.569779 4.430232 3.090501 2.535521 0.000000 4.552392 7.121517 5.623445 7.420342 2.796307 4.249591 2.175014 1.108516 5.264197 4.633645 2.181634 6.653755 2.583105 3.121794 4.761567 2.519964 3.091044 1.775177 0.000000 3.436051 4.735807 3.346834 5.397070 3.534636 2.215488 4.795020 6.090770 1.105243 2.772570 7.363879 4.392056 3.824798 3.747700 2.536569 5.010615 4.938792 6.212172 6.266718 0.000000 4.093654 6.116291 4.365736 6.609894 2.799152 2.195164 4.214241 5.221143 1.105029 3.479211 6.618375 5.652618 3.177773 2.494233 2.528513 4.797679 4.371962 5.059230 5.431143 1.791342 0.000000 2.835352 5.099106 3.911485 6.176368 2.816840 2.188724 4.288280 5.296292 1.104087 2.736449 6.717906 4.965783 2.616213 3.055070 3.096270 4.539193 4.802606 5.422153 5.192708 1.787307 1.793631 0.000000 5.496481 7.239143 5.799702 6.902941 4.277445 5.331484 2.839417 2.196975 6.734548 5.367378 1.106373 6.575073 4.471801 4.808599 5.465975 2.609316 3.159007 3.108296 2.545616 7.541057 7.035964 6.913895 0.000000 6.639339 8.746218 7.125967 8.481928 4.771939 6.105794 3.538236 2.203590 7.331200 6.501606 1.105423 8.077799 4.942393 4.930232 6.242740 3.812246 3.816343 2.531118 2.529734 8.266437 7.389404 7.484756 1.786553 0.000000 6.241634 8.006299 6.145714 7.351559 4.281237 5.332279 2.844745 2.199347 6.693707 5.792338 1.106765 7.142484 4.820217 4.470786 5.179820 3.167875 2.614978 2.550088 3.108907 7.498085 6.754208 7.092003 1.786784 1.787052 0.000000 3.225399 3.228096 1.022966 2.488916 3.738798 2.544869 3.861392 5.398861 3.555043 2.080200 6.060327 2.107236 4.378385 4.470655 2.121400 3.548984 3.629107 5.925825 5.867596 3.396538 4.290235 4.262021 5.902627 7.149007 5.961605 0.000000 4.667708 3.243729 2.555293 1.018563 5.719718 4.778868 5.364861 6.747833 5.858229 3.906072 6.947279 2.132606 6.263736 6.562245 4.380373 4.706480 5.061913 7.473040 7.225365 5.620324 6.640578 6.442826 6.484873 8.034068 6.760808 2.352701 0.000000 4.982435 2.543514 3.273547 1.018245 6.792282 5.750346 6.614820 7.982344 6.599697 4.555076 8.247038 2.064338 7.121791 7.721253 5.586784 5.829979 6.516786 8.784028 8.277033 6.213982 7.527205 6.992891 7.664074 9.304422 8.212000 3.487330 1.752787 0.000000 1.1751717 0.4340312 0.3596656 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= 149 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5035 LenP2D= 16863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.89D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -573.274344782105 -573.100897211754 0.173447570351 -573.536665670410 -0.435768458656 -573.629877346927 -0.093211676517 -573.680423782039 -0.050546435112 -573.689837033428 -0.009413251390 -573.690427908492 -0.000590875064 -573.690493627989 -0.000065719498 -573.690496973372 -0.000003345382 -573.690474619991 0.000022353381 -573.690474573984 0.000000046007 -573.690474740769 -0.000000166785 -573.690474773202 -0.000000032434 -573.690474790243 -0.000000017041 -573.690474790382 -0.000000000139 -573.690474790392 -0.000000000010 -573.690474790404 -0.000000000012 -573.690474790 17 5.713770081364e+02 -2.785350892053e+03 9.171231978864e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29692285e+00 8.48398278e-01 -1.79536233e+00 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 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011171224 -0.002409901 0.072041648 -0.043844291 -0.025245919 0.042781003 -0.000459567 0.002337111 -0.001285552 0.005670236 -0.005712168 0.006618247 0.002693112 -0.001788398 0.000789069 -0.000149673 -0.003264576 -0.000382991 0.003368314 -0.000593027 0.004812436 0.000426297 0.000542389 0.000637348 -0.002490987 -0.008830104 0.003941567 0.004348840 0.010401878 -0.077018447 0.005881896 0.003729555 0.001216346 0.034041286 0.026163247 -0.042142100 -0.002236630 0.000482672 -0.001497004 0.000128635 -0.000041404 -0.002146159 -0.000948195 0.002423172 0.005448988 -0.000184070 0.000955170 0.001369296 0.000816623 -0.001152422 -0.002759580 -0.000356470 -0.001206389 -0.000914844 -0.001278510 -0.000207997 0.000147370 -0.004718752 -0.001778091 -0.001967873 0.005198166 -0.002606192 -0.003187753 0.000299195 0.002241538 0.002509343 -0.005090820 0.004070921 0.002096836 0.005672985 0.002777228 0.001282264 -0.000392688 -0.001293793 -0.006987727 0.000720288 -0.001178212 0.000064446 0.012682423 0.003558429 -0.005912893 -0.008626419 -0.002374715 0.000446715 0.077018447 0.015542373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.701527678514 -573.701553227862 -0.000025549348 -573.701553146613 0.000000081248 -573.701553311585 -0.000000164972 -573.701553379840 -0.000000068255 -573.701553382169 -0.000000002329 -573.701553382225 -0.000000000056 -573.701553382216 0.000000000008 -573.701553382 8 5.708742267669e+02 -2.766760236498e+03 9.082202777457e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.743466 -18.742050 -14.048445 -14.033013 -10.044305 -10.011000 -9.922452 -9.894787 -9.892569 -9.891666 -9.890527 -9.881339 -0.976074 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13254 0.85913 0.97941 0.85067 1.21330 1.11315 1.04580 0.41510 0.38278 0.20299 1.13254 0.85916 0.97968 0.84607 1.14964 1.16501 1.06067 0.36396 0.40391 0.25481 1.15921 0.83108 0.83049 0.71691 1.01542 1.11380 0.97965 0.23922 0.40534 0.16032 1.15912 0.83135 0.82352 0.72483 1.02742 1.10370 1.01263 0.28846 0.41776 0.25632 1.17430 0.81421 0.72411 0.63674 0.85107 0.87976 0.92423 0.09265 0.10512 0.19172 1.17433 0.81405 0.72441 0.59539 0.86760 0.86144 0.89058 0.08381 0.04659 0.13897 1.17431 0.81423 0.72424 0.61686 0.87875 0.87607 0.89827 0.10053 0.10443 0.15918 1.17431 0.81429 0.72447 0.60985 0.86763 0.87324 0.90955 0.11093 0.08544 0.18280 1.17425 0.81430 0.72480 0.70698 0.92282 0.84866 0.93189 0.22334 0.13572 0.22806 1.17460 0.81400 0.79209 0.26891 0.82475 0.78046 0.85253 0.08290 0.12153 0.03162 1.17426 0.81436 0.72482 0.68546 0.91526 0.87575 0.90849 0.22709 0.15443 0.21708 1.17453 0.81445 0.79529 0.13256 0.82157 0.80042 0.85402 0.14645 0.13194 0.04843 0.50912 0.26108 0.51323 0.29255 0.51764 0.29479 0.51367 0.27660 0.51359 0.31514 0.51397 0.29460 0.51344 0.28181 0.51064 0.26866 0.51037 0.27284 0.50744 0.24610 0.51066 0.27607 0.51121 0.27065 0.51111 0.28344 0.49547 0.20294 0.49266 0.19687 0.48686 0.16655 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 O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.194872 -0.215451 -0.451448 -0.645107 -0.393900 -0.197170 -0.346858 -0.352505 -0.710823 0.256599 -0.696995 0.280336 0.229791 0.194214 0.187567 0.209738 0.171264 0.191425 0.204747 0.220699 0.216788 0.246461 0.213267 0.218134 0.205449 0.301587 0.310471 0.346590 0.00000 5.76518275e-01 1.70427516e-01 -2.64980692e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4654 0.4332 -6.7351 6.9063 -75.8404 -68.1442 -75.4288 -6.0282 14.7783 -3.1562 -2.7026 4.9936 -2.2910 -6.0282 14.7783 -3.1562 -20.0874 28.1456 -11.0472 -24.7573 31.0048 -35.5341 -8.2423 16.1591 -2.4878 16.1336 -2854.5517 -994.2305 -330.9546 -155.7705 169.8141 -90.1804 63.5165 61.4739 57.5892 -587.1070 -544.8940 -211.9533 -22.8148 37.8452 -35.6147 0 -573.7015534 9.125E-9 2.073E-5 -2.0093528,3.7126339,-1.703281,-4.4818232,10.987321,-2.3465766 C01 [X(C8H16N2O2)] 0.5765183 0.1704275 -2.6498069 @ 0.000008636 -0.000007142 -0.000045191 -0.000033884 0.000006263 0.000043495 -0.000061252 0.000034135 0.000038148 -0.000018919 0.000010773 -0.000022608 -0.000015401 0.000004474 0.000003546 -0.000026976 0.000028130 0.000012111 0.000009369 0.000010120 -0.000003325 -0.000008493 -0.000017730 -0.000001070 -0.000002355 -0.000020563 -0.000006776 0.000018658 -0.000008074 0.000032546 0.000003461 0.000001580 0.000002801 0.000100160 -0.000012056 -0.000071649 -0.000001241 -0.000006958 0.000002027 -0.000005561 -0.000002584 0.000000516 0.000002592 -0.000002007 -0.000014570 0.000005018 -0.000010000 -0.000001982 0.000000039 0.000000099 0.000005697 0.000001929 -0.000004552 0.000004946 0.000003503 -0.000006971 0.000001701 -0.000000001 0.000006451 0.000000008 -0.000018822 0.000011790 0.000000165 -0.000010667 0.000001873 -0.000009513 0.000015812 -0.000015596 0.000000796 -0.000001962 -0.000012854 0.000002264 0.000005824 -0.000006380 0.000016872 -0.000001297 0.000003714 -0.000013573 0.000008750 0.000012404 0.000018733 0.000023080 0.000001659 0.000003881 156.09779999999995 AuxInfo=1/0/N:11,9,8,7,5,6,10,12,4,3,1,2/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s1s3s6;s8;s2s3s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000230533 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:11,9,8,7,5,6,10,12,4,3,1,2/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s1s3s6;s8;s2s3s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14411.inp" -scrdir="/scratch/" chk=000230533-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 000230533 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 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000231 0.000071 0.095198 0.032653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.400163e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 713.9641859643 152 352 152 47 47 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 28 28 28 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 0 156.09779999999995 AuxInfo=1/0/N:11,9,8,7,5,6,10,12,4,3,1,2/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s1s3s6;s8;s2s3s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.970818 0.000000 2.354602 2.384534 0.000000 4.270761 2.331971 2.345016 0.000000 2.980008 5.524403 3.627360 5.835773 0.000000 2.455882 4.488532 2.482252 4.793360 1.550288 0.000000 3.595741 5.777838 3.843933 5.670288 1.545051 2.594583 0.000000 4.740810 7.109226 5.339763 7.077289 2.574189 3.970300 1.545917 0.000000 3.084305 5.043753 3.450084 5.717381 2.563020 1.552392 3.958016 5.133850 0.000000 1.254462 3.025982 1.415449 3.685932 2.534168 1.543634 3.124766 4.527098 2.507408 0.000000 5.759027 7.750445 6.064737 7.406160 3.954376 5.169364 2.574868 1.543822 6.486830 5.520695 0.000000 2.975369 1.252602 1.435136 1.396630 4.943550 3.862174 5.042213 6.460689 4.662465 2.547461 7.027546 0.000000 2.658793 5.525242 4.021319 6.233697 1.107430 2.164984 2.182016 2.816811 2.813811 2.709263 4.253493 5.179247 0.000000 3.979024 6.507481 4.516964 6.739925 1.108822 2.172965 2.182657 2.803851 2.718811 3.482553 4.244004 5.893959 1.783254 0.000000 3.336263 4.806140 2.515240 4.586230 2.177666 1.111387 2.787208 4.232838 2.180134 2.187272 5.251171 3.940277 3.079254 2.547747 0.000000 3.095609 5.021477 3.346820 4.948666 2.182818 2.838019 1.109445 2.174518 4.299330 2.773910 2.798197 4.336058 2.527221 3.098653 3.112656 0.000000 4.271514 6.061290 3.899911 5.540158 2.186107 2.829980 1.111466 2.179358 4.229986 3.514065 2.798896 5.140202 3.100688 2.544500 2.564858 1.782060 0.000000 5.421372 7.894550 5.976488 7.837013 2.797995 4.247734 2.179714 1.109357 5.208586 5.114958 2.182901 7.211016 3.140291 2.569780 4.430232 3.090501 2.535521 0.000000 4.552392 7.121517 5.623445 7.420341 2.796308 4.249591 2.175014 1.108516 5.264197 4.633644 2.181634 6.653755 2.583105 3.121795 4.761568 2.519963 3.091044 1.775176 0.000000 3.436051 4.735807 3.346834 5.397070 3.534636 2.215488 4.795020 6.090770 1.105243 2.772570 7.363878 4.392056 3.824798 3.747699 2.536569 5.010616 4.938792 6.212172 6.266718 0.000000 4.093653 6.116291 4.365736 6.609894 2.799152 2.195165 4.214241 5.221143 1.105029 3.479211 6.618374 5.652618 3.177773 2.494233 2.528513 4.797679 4.371962 5.059231 5.431144 1.791341 0.000000 2.835351 5.099106 3.911485 6.176368 2.816840 2.188724 4.288280 5.296291 1.104087 2.736449 6.717906 4.965783 2.616213 3.055070 3.096270 4.539194 4.802606 5.422153 5.192709 1.787306 1.793630 0.000000 5.496481 7.239144 5.799703 6.902941 4.277446 5.331484 2.839417 2.196976 6.734548 5.367379 1.106373 6.575073 4.471801 4.808599 5.465975 2.609316 3.159008 3.108296 2.545615 7.541058 7.035964 6.913896 0.000000 6.639339 8.746218 7.125968 8.481928 4.771939 6.105794 3.538236 2.203591 7.331201 6.501606 1.105424 8.077799 4.942394 4.930232 6.242740 3.812246 3.816343 2.531118 2.529734 8.266438 7.389404 7.484757 1.786553 0.000000 6.241634 8.006299 6.145714 7.351559 4.281237 5.332279 2.844745 2.199347 6.693707 5.792337 1.106765 7.142484 4.820217 4.470785 5.179819 3.167875 2.614978 2.550088 3.108906 7.498085 6.754208 7.092003 1.786785 1.787053 0.000000 3.225400 3.228096 1.022967 2.488915 3.738798 2.544869 3.861393 5.398862 3.555044 2.080201 6.060327 2.107236 4.378385 4.470655 2.121400 3.548984 3.629108 5.925826 5.867597 3.396538 4.290235 4.262021 5.902628 7.149008 5.961605 0.000000 4.667707 3.243729 2.555293 1.018563 5.719718 4.778867 5.364860 6.747833 5.858229 3.906072 6.947278 2.132605 6.263736 6.562245 4.380373 4.706480 5.061912 7.473040 7.225364 5.620324 6.640578 6.442826 6.484873 8.034068 6.760807 2.352701 0.000000 4.982435 2.543514 3.273546 1.018245 6.792282 5.750346 6.614819 7.982344 6.599697 4.555076 8.247037 2.064338 7.121791 7.721252 5.586784 5.829979 6.516786 8.784028 8.277032 6.213982 7.527204 6.992891 7.664074 9.304422 8.211999 3.487330 1.752787 0.000000 C8H16N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:11,9,8,7,5,6,10,12,4,3,1,2/CRV:7.3,8.3,11.1,12.1/rA:28O1O1NNCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s1s3s6;s8;s2s3s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1751718 0.4340313 0.3596656 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= 5460 NPrTT= 27328 LenC2= 5035 LenP2D= 16863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.89D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -573.278273408013 -572.917435519722 0.360837888292 -573.519651528869 -0.602216009147 -573.671877610092 -0.152226081223 -573.690066920800 -0.018189310708 -573.700890293548 -0.010823372749 -573.701360621581 -0.000470328033 -573.701413207976 -0.000052586395 -573.701416731143 -0.000003523167 -573.701444022099 -0.000027290956 -573.701443825755 0.000000196345 -573.701444191642 -0.000000365888 -573.701444256240 -0.000000064597 -573.701444278673 -0.000000022433 -573.701444279268 -0.000000000595 -573.701444279286 -0.000000000019 -573.701444279295 -0.000000000009 -573.701444279303 -0.000000000008 -573.701444279 18 5.708747070287e+02 -2.766760906474e+03 9.082205692020e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409927. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.67D-15 1.15D-09 XBig12= 1.30D+02 4.25D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.67D-15 1.15D-09 XBig12= 3.58D+01 1.30D+00. 84 vectors produced by pass 2 Test12= 5.67D-15 1.15D-09 XBig12= 6.62D-02 3.10D-02. 84 vectors produced by pass 3 Test12= 5.67D-15 1.15D-09 XBig12= 3.95D-05 6.89D-04. 41 vectors produced by pass 4 Test12= 5.67D-15 1.15D-09 XBig12= 2.32D-09 7.08D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.15D-09 XBig12= 1.57D-13 4.11D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 380 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.588 -9.094 106.247 0.616 6.768 96.918 166.004 -18.527 153.864 7.889 24.620 203.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1040.500S Thu Jan 4 07:11:44 2018 -18.74347 -18.74205 -14.04845 -14.03301 -10.04430 -10.01100 -9.92244 -9.89477 -9.89256 -9.89165 -9.89051 -9.88133 -0.97607 -0.95044 -0.86470 -0.82682 -0.74153 -0.70350 -0.64419 -0.62338 -0.57796 -0.54263 -0.52925 -0.51818 -0.51274 -0.47271 -0.45160 -0.41457 -0.40153 -0.39099 -0.37869 -0.36589 -0.36149 -0.36052 -0.34817 -0.33763 -0.32626 -0.32117 -0.30713 -0.29766 -0.28628 -0.27868 -0.27390 -0.24488 -0.24248 -0.22640 -0.19999 -0.05506 0.00647 0.02489 0.06339 0.08483 0.08931 0.09551 0.10345 0.11233 0.12621 0.13151 0.14210 0.14768 0.15023 0.15834 0.16528 0.17295 0.17724 0.17862 0.19093 0.19712 0.20640 0.20757 0.21703 0.22052 0.24588 0.25551 0.26278 0.26950 0.27597 0.27774 0.28903 0.29503 0.31158 0.31435 0.32305 0.34203 0.35420 0.35673 0.36668 0.38667 0.40491 0.41460 0.42747 0.44291 0.45202 0.46436 0.47328 0.48985 0.49349 0.50239 0.52476 0.53689 0.54384 0.57445 0.58033 0.63602 0.68865 0.71958 0.73763 0.74609 0.78303 0.80424 0.81921 0.83991 0.84593 0.86753 0.89425 0.92108 0.93873 0.95719 0.97577 0.99945 1.01300 1.03080 1.04797 1.05957 1.08110 1.08297 1.09529 1.10634 1.11940 1.15741 1.17890 1.19132 1.21196 1.23225 1.28545 1.33628 1.42190 1.47986 1.64772 1.73179 22.36341 22.42633 22.52566 22.58902 22.61708 22.64583 22.66891 22.67939 31.41956 31.46243 41.53225 41.56517 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 O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.194842 -0.215491 -0.451514 -0.645090 -0.393979 -0.196749 -0.346592 -0.352516 -0.710869 0.256387 -0.696952 0.280453 0.229752 0.194185 0.187499 0.209669 0.171185 0.191401 0.204728 0.220689 0.216777 0.246437 0.213242 0.218126 0.205416 0.301606 0.310461 0.346580 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.194842 -0.215491 -0.149908 0.011951 0.029958 -0.009250 0.034262 0.043613 -0.026966 0.256387 -0.060168 0.280453 0.00000 -6.37672245e-01 -7.45664777e-01 -2.53381208e+00 1.20588445e+02 -9.09425368e+00 1.06246838e+02 6.15972612e-01 6.76847223e+00 9.69175470e+01 -19.8205 -5.8230 -0.0009 -0.0007 -0.0006 9.8310 11.9870 32.8364 58.9857 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.6438 32.7513 58.9207 61.9637 107.2743 114.0685 132.1577 151.0851 217.5192 224.9610 229.6494 241.1965 285.8113 329.5645 381.5449 399.9877 428.3260 465.1313 554.6248 562.2899 605.6503 657.8176 697.2933 730.7866 738.1936 795.0602 865.0251 892.8458 895.4210 915.4451 939.8175 1002.6703 1029.5473 1050.2585 1055.5854 1076.8341 1097.2354 1115.3637 1140.9813 1159.7842 1214.2142 1249.1729 1277.1135 1282.4577 1288.9534 1292.1251 1331.0265 1349.3179 1352.6193 1386.2260 1390.2680 1426.4985 1454.7502 1465.0609 1471.5449 1475.3021 1477.0083 1482.0878 1486.4075 1605.7286 1646.0893 1698.0958 2947.1361 2954.4281 2968.5704 2971.6974 2977.9046 2983.8866 2996.6520 3023.3508 3046.8367 3068.2052 3072.3927 3079.8360 3092.7361 3522.2237 3529.9388 3682.6410 4.8437 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