Gaussian 09 GINC-KIMIK2022 CBGUSER 000282263 EM64L-G09RevD.01 25-Apr-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 140.09839999999997 0 1 AuxInfo=1/0/N:7,8,5,6,9,10,4,11,3,2,1/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s6s7;s3s4;s2;s1s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9984.inp" -scrdir="/scratch/" chk=000282263.chk nprocshared=4 mem=7GB #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 000282263 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 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 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 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 4 6 10 9 11 25 5 9 12 7 13 14 8 15 16 8 17 18 19 20 21 22 11 23 24 1.223 1.5044 1.5032 1.4979 1.4781 1.3908 1.0173 1.5425 1.5508 1.1205 1.5319 1.1052 1.1094 1.5353 1.113 1.1121 1.5321 1.1066 1.1062 1.1091 1.1053 1.1111 1.1162 1.5206 1.1158 1.1193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 6 9 9 11 2 2 2 5 5 9 4 4 4 7 7 13 2 2 2 8 8 15 5 5 5 8 8 17 6 6 6 7 7 19 3 3 3 4 4 21 2 2 2 11 11 23 1 1 3 2 2 2 3 3 3 4 4 4 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 10 10 10 11 11 11 6 10 10 11 25 25 5 9 12 9 12 12 7 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 4 21 22 21 22 22 11 23 24 23 24 24 3 10 10 112.1126 110.9552 108.624 121.8572 117.6782 118.9421 110.5112 107.1201 111.7877 108.8263 109.1773 109.3529 111.2621 109.6699 109.7405 110.3904 109.1782 106.4816 110.5278 107.1912 112.6787 109.4491 109.7724 107.0921 109.5512 110.4607 110.0888 110.3904 110.284 106.0198 110.7091 109.518 109.6759 109.7984 110.706 106.3334 110.3303 109.1216 109.8844 110.1277 109.737 107.5931 115.2795 113.9003 106.6454 106.9383 107.2964 106.2388 119.2064 121.4984 119.1701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 6 6 6 10 10 10 4 4 4 10 10 10 4 4 4 6 6 6 11 11 11 25 25 25 9 9 25 25 2 2 2 9 9 9 12 12 12 2 2 2 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 23 23 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 5 9 12 5 9 12 8 15 16 8 15 16 11 23 24 11 23 24 4 21 22 4 21 22 1 10 1 10 7 13 14 7 13 14 7 13 14 3 21 22 3 21 22 3 21 22 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 6 19 20 6 19 20 6 19 20 1 3 1 3 1 3 56.0092 174.4175 -65.8105 177.6592 -63.9325 55.8395 -57.0946 -176.305 66.1324 179.9291 60.7186 -56.8439 42.736 -81.4372 161.7076 166.407 42.2338 -74.6213 -34.227 -155.3489 86.9029 160.003 38.881 -78.8671 -171.5106 12.4927 -5.9143 178.089 -55.7262 -178.1465 65.2142 -173.0884 64.4913 -52.148 67.6193 -54.8009 -171.4402 58.6516 179.1723 -62.5661 178.1485 -61.3308 56.9308 -62.6689 57.8518 176.1135 56.3771 -65.4344 177.8164 178.3804 56.5689 -60.1803 -64.8926 173.2959 56.5467 57.4949 -63.7161 179.9485 175.3296 54.1185 -62.2168 -67.4019 171.387 55.0517 -57.1377 63.9076 -178.9886 64.716 -174.2387 -57.1349 -178.4593 -57.4141 59.6898 168.1731 -15.9252 -64.078 111.8237 49.563 -134.5354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4308 LenP2D= 15382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.92D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00491 0.00588 0.00672 0.00876 0.00964 0.01373 0.02013 0.02817 0.02927 0.03397 0.03947 0.04021 0.04380 0.04494 0.04669 0.04871 0.05012 0.05483 0.05743 0.05930 0.06010 0.06451 0.06925 0.07808 0.07883 0.08185 0.08730 0.09186 0.09526 0.09975 0.10494 0.11150 0.11494 0.11987 0.14784 0.15390 0.15784 0.16685 0.18982 0.19955 0.22691 0.24445 0.25824 0.27054 0.27499 0.28101 0.28736 0.29398 0.29771 0.30835 0.31459 0.31536 0.31723 0.32011 0.32039 0.32339 0.32414 0.32469 0.32679 0.32716 0.32975 0.33041 0.33110 0.33118 0.35670 0.44329 0.45070 0.86085 RFO step: Lambda=-9.30730949D-08. 1 2 0.00081253 0.00000060 0.00000061 0.00000039 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.39814 2.81119 2.80951 2.80400 2.78373 2.60773 1.93472 2.92142 2.91117 2.12361 2.91640 2.09284 2.09442 2.90664 2.09105 2.12292 2.91796 2.09669 2.09018 2.09195 2.09095 2.09086 2.09638 2.89192 2.12067 2.08667 1.98113 1.95157 1.91310 2.17819 2.08006 2.01498 1.93772 1.89017 1.93025 1.90857 1.89704 1.89968 1.95610 1.90126 1.89263 1.93316 1.90116 1.87746 1.95495 1.88019 1.93201 1.92737 1.89975 1.86768 1.91113 1.91800 1.92258 1.91115 1.93321 1.86737 1.92075 1.90607 1.90727 1.91432 1.93523 1.87955 1.94761 1.90167 1.92714 1.90724 1.89084 1.88835 2.02406 1.95159 1.91211 1.84111 1.86697 1.85891 2.13500 2.11231 2.03416 0.93115 3.02672 -1.17624 3.10655 -1.08107 0.99916 -0.97247 -3.09539 1.15127 3.11471 0.99180 -1.04473 0.78679 -1.32494 2.90155 2.99959 0.88786 -1.16883 -0.47484 -2.58237 1.62919 2.82505 0.71752 -1.35410 -3.04261 0.16130 -0.05404 -3.13332 -0.93305 -3.07849 1.16624 -3.01764 1.12010 -0.91836 1.19384 -0.95160 -2.99007 0.90513 3.00940 -1.22002 3.01884 -1.16008 0.89368 -1.19428 0.90999 2.96375 0.96386 -1.13602 3.09399 3.09116 0.99128 -1.06190 -1.13045 3.05285 0.99967 0.98505 -1.11727 3.11399 3.08064 0.97832 -1.07360 -1.15711 3.02375 0.97183 -0.97547 1.12187 -3.08773 1.12859 -3.05725 -0.98367 -3.09922 -1.00187 1.07171 2.90046 -0.30258 -1.21277 1.86737 0.76172 -2.44131 0.00002 0.00006 0.00009 0.00007 -0.00003 0.00006 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00005 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0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00018 0.00001 0.00005 0.00010 0.00004 0.00019 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00003 -0.00006 -0.00003 0.00000 0.00002 0.00002 0.00001 0.00004 0.00000 -0.00010 -0.00005 0.00003 -0.00006 -0.00031 -0.00008 0.00016 -0.00020 -0.00001 0.00011 0.00009 -0.00003 -0.00005 -0.00004 -0.00008 -0.00006 -0.00005 0.00007 0.00013 -0.00002 -0.00007 -0.00001 -0.00004 -0.00001 -0.00002 0.00002 0.00005 -0.00010 0.00005 0.00009 0.00005 -0.00001 -0.00008 0.00006 0.00004 -0.00007 -0.00001 0.00008 -0.00011 0.00007 0.00002 -0.00003 -0.00023 0.00020 -0.00004 -0.00006 -0.00009 -0.00003 0.00033 -0.00010 -0.00005 -0.00001 0.00014 -0.00012 -0.00009 -0.00004 -0.00010 -0.00049 -0.00044 -0.00050 0.00017 0.00022 0.00019 0.00069 0.00074 0.00070 0.00100 0.00067 0.00080 0.00064 0.00031 0.00044 0.00123 0.00146 0.00151 0.00155 0.00178 0.00183 -0.00062 -0.00065 -0.00094 -0.00097 -0.00007 -0.00016 -0.00008 -0.00021 -0.00030 -0.00022 -0.00006 -0.00015 -0.00007 -0.00059 -0.00067 -0.00073 -0.00043 -0.00051 -0.00057 -0.00056 -0.00064 -0.00070 0.00010 0.00007 0.00009 0.00009 0.00005 0.00007 0.00007 0.00003 0.00005 0.00005 -0.00001 0.00015 -0.00002 -0.00007 0.00008 0.00005 0.00000 0.00015 -0.00016 -0.00008 -0.00017 -0.00013 -0.00005 -0.00014 -0.00021 -0.00013 -0.00022 -0.00056 -0.00054 -0.00046 -0.00043 -0.00040 -0.00038 0.00010 0.00021 0.00027 0.00014 -0.00012 0.00000 0.00008 -0.00001 0.00003 0.00001 0.00007 0.00002 -0.00002 -0.00003 -0.00008 0.00005 0.00006 0.00001 -0.00003 -0.00001 0.00001 0.00004 -0.00006 0.00016 0.00001 -0.00007 -0.00001 -0.00014 -0.00008 0.00024 -0.00008 -0.00022 -0.00008 0.00019 -0.00027 0.00013 -0.00008 0.00012 0.00007 0.00003 -0.00015 0.00000 0.00000 0.00003 -0.00002 0.00010 -0.00011 0.00005 -0.00009 0.00008 0.00010 -0.00009 -0.00001 -0.00004 -0.00001 0.00004 0.00002 -0.00011 0.00005 -0.00001 0.00000 0.00004 0.00008 0.00003 -0.00018 0.00010 -0.00007 0.00004 -0.00011 -0.00017 0.00003 0.00009 0.00000 0.00018 0.00007 0.00005 -0.00012 0.00005 0.00029 0.00040 -0.00017 0.00007 0.00018 -0.00008 -0.00019 -0.00028 0.00017 0.00006 -0.00003 0.00067 0.00077 0.00063 0.00050 0.00060 0.00045 0.00059 0.00040 0.00044 0.00100 0.00080 0.00084 0.00023 0.00019 -0.00015 -0.00019 0.00004 -0.00004 -0.00001 -0.00023 -0.00031 -0.00028 -0.00041 -0.00048 -0.00046 -0.00070 -0.00054 -0.00048 -0.00060 -0.00044 -0.00038 -0.00055 -0.00039 -0.00033 -0.00010 -0.00006 -0.00006 0.00000 0.00003 0.00004 0.00004 0.00008 0.00008 -0.00007 0.00000 -0.00002 0.00007 0.00014 0.00013 0.00015 0.00021 0.00020 0.00014 0.00001 0.00005 0.00007 -0.00006 -0.00002 0.00009 -0.00004 0.00000 -0.00090 -0.00086 -0.00113 -0.00108 -0.00088 -0.00083 -0.00008 0.00022 0.00032 0.00023 -0.00007 0.00019 0.00007 -0.00002 0.00004 0.00000 0.00004 0.00002 -0.00002 -0.00003 -0.00005 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00002 0.00008 -0.00007 0.00006 -0.00004 -0.00005 -0.00007 -0.00045 -0.00015 0.00040 -0.00027 -0.00022 0.00004 0.00027 -0.00030 0.00008 -0.00012 0.00004 0.00001 -0.00002 -0.00008 0.00013 -0.00001 -0.00004 -0.00003 0.00006 -0.00012 0.00003 -0.00007 0.00013 0.00000 -0.00004 0.00009 0.00001 -0.00002 -0.00004 0.00008 -0.00008 -0.00001 -0.00002 0.00008 -0.00007 0.00015 0.00005 -0.00020 -0.00013 0.00013 0.00000 -0.00017 -0.00026 0.00000 0.00042 -0.00010 0.00014 0.00006 0.00019 -0.00024 -0.00004 0.00026 0.00029 -0.00066 -0.00037 -0.00033 0.00010 0.00003 -0.00010 0.00086 0.00080 0.00067 0.00167 0.00144 0.00143 0.00113 0.00090 0.00089 0.00182 0.00186 0.00195 0.00255 0.00258 0.00267 -0.00038 -0.00046 -0.00109 -0.00116 -0.00003 -0.00020 -0.00009 -0.00044 -0.00061 -0.00051 -0.00046 -0.00063 -0.00053 -0.00128 -0.00121 -0.00121 -0.00102 -0.00095 -0.00095 -0.00111 -0.00103 -0.00103 0.00000 0.00001 0.00003 0.00008 0.00009 0.00011 0.00010 0.00011 0.00013 -0.00002 -0.00001 0.00013 0.00006 0.00007 0.00021 0.00020 0.00021 0.00035 -0.00002 -0.00007 -0.00012 -0.00006 -0.00011 -0.00016 -0.00012 -0.00017 -0.00021 -0.00146 -0.00139 -0.00158 -0.00151 -0.00128 -0.00121 2.39805 2.81141 2.80983 2.80423 2.78366 2.60792 1.93479 2.92141 2.91121 2.12362 2.91644 2.09286 2.09440 2.90661 2.09100 2.12291 2.91799 2.09670 2.09018 2.09195 2.09097 2.09094 2.09632 2.89197 2.12064 2.08663 1.98106 1.95112 1.91295 2.17859 2.07979 2.01476 1.93776 1.89044 1.92995 1.90864 1.89692 1.89972 1.95611 1.90124 1.89255 1.93329 1.90115 1.87742 1.95492 1.88025 1.93190 1.92740 1.89968 1.86781 1.91113 1.91796 1.92267 1.91117 1.93319 1.86732 1.92084 1.90600 1.90726 1.91431 1.93531 1.87948 1.94776 1.90172 1.92694 1.90710 1.89096 1.88836 2.02389 1.95133 1.91211 1.84153 1.86687 1.85905 2.13505 2.11250 2.03392 0.93111 3.02698 -1.17594 3.10589 -1.08143 0.99883 -0.97238 -3.09535 1.15117 3.11557 0.99260 -1.04406 0.78846 -1.32350 2.90298 3.00072 0.88876 -1.16795 -0.47302 -2.58051 1.63114 2.82760 0.72011 -1.35143 -3.04299 0.16084 -0.05513 -3.13448 -0.93308 -3.07868 1.16614 -3.01809 1.11949 -0.91887 1.19337 -0.95223 -2.99059 0.90385 3.00819 -1.22123 3.01781 -1.16103 0.89273 -1.19538 0.90896 2.96272 0.96386 -1.13602 3.09402 3.09125 0.99136 -1.06178 -1.13035 3.05296 0.99981 0.98503 -1.11728 3.11412 3.08070 0.97839 -1.07339 -1.15691 3.02396 0.97218 -0.97549 1.12180 -3.08785 1.12853 -3.05737 -0.98383 -3.09933 -1.00204 1.07149 2.89899 -0.30397 -1.21436 1.86586 0.76044 -2.44252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000016 0.004986 0.000813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.056847e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 4 6 10 9 11 25 5 9 12 7 13 14 8 15 16 8 17 18 19 20 21 22 11 23 24 1.269 1.4876 1.4867 1.4838 1.4731 1.38 1.0238 1.546 1.5405 1.1238 1.5433 1.1075 1.1083 1.5381 1.1065 1.1234 1.5441 1.1095 1.1061 1.107 1.1065 1.1064 1.1094 1.5303 1.1222 1.1042 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 6 9 9 11 2 2 2 5 5 9 4 4 4 7 7 13 2 2 2 8 8 15 5 5 5 8 8 17 6 6 6 7 7 19 3 3 3 4 4 21 2 2 2 11 11 23 1 1 3 2 2 2 3 3 3 4 4 4 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 10 10 10 11 11 11 6 10 10 11 25 25 5 9 12 9 12 12 7 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 4 21 22 21 22 22 11 23 24 23 24 24 3 10 10 113.5105 111.8169 109.6126 124.8011 119.1788 115.4499 111.0233 108.2986 110.5952 109.3527 108.6925 108.8435 112.076 108.9341 108.4399 110.7617 108.9285 107.5706 112.0102 107.7271 110.6963 110.43 108.8475 107.01 109.4995 109.8934 110.156 109.501 110.7648 106.9922 110.051 109.2099 109.2784 109.6825 110.8802 107.6904 111.5897 108.9576 110.4171 109.2766 108.3371 108.1947 115.9698 111.818 109.5556 105.4876 106.9694 106.5076 122.3263 121.0265 116.549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 6 6 6 10 10 10 4 4 4 10 10 10 4 4 4 6 6 6 11 11 11 25 25 25 9 9 25 25 2 2 2 9 9 9 12 12 12 2 2 2 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 23 23 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 5 9 12 5 9 12 8 15 16 8 15 16 11 23 24 11 23 24 4 21 22 4 21 22 1 10 1 10 7 13 14 7 13 14 7 13 14 3 21 22 3 21 22 3 21 22 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 6 19 20 6 19 20 6 19 20 1 3 1 3 1 53.3509 173.4182 -67.3935 177.9921 -61.9406 57.2477 -55.7187 -177.3526 65.963 178.4598 56.8259 -59.8585 45.0797 -75.9135 166.2465 171.8639 50.8708 -66.9693 -27.2065 -147.9589 93.3459 161.8636 41.1111 -77.5841 -174.3286 9.2416 -3.0963 -179.5261 -53.4596 -176.3842 66.8205 -172.8982 64.1771 -52.6181 68.4018 -54.5229 -171.3181 51.8602 172.4261 -69.9023 172.9667 -66.4674 51.2043 -68.4271 52.1387 169.8104 55.2253 -65.0893 177.2725 177.1106 56.796 -60.8422 -64.7702 174.9152 57.277 56.4392 -64.0151 178.4184 176.5079 56.0537 -61.5129 -66.2976 173.2482 55.6816 -55.8903 64.2786 -176.914 64.6634 -175.1677 -56.3603 -177.572 -57.4032 61.4043 166.184 -17.3365 -69.4869 106.9927 43.6435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.09839999999997 AuxInfo=1/0/N:7,8,5,6,9,10,4,11,3,2,1/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s6s7;s3s4;s2;s1s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.677354 0.000000 2.256091 2.863715 0.000000 4.081705 1.504351 2.486523 0.000000 5.579726 2.503674 3.829119 1.542469 0.000000 4.830729 1.503196 4.295218 2.495021 2.931302 0.000000 6.425650 2.940925 5.017541 2.537676 1.531930 2.523492 0.000000 6.142232 2.497036 5.186886 2.938240 2.503011 1.535274 1.532109 0.000000 3.609324 2.457982 1.478136 1.550825 2.515578 3.824768 3.886577 4.307210 0.000000 2.398182 1.497938 2.511562 2.473603 3.839474 2.437540 4.316379 3.809743 2.926489 0.000000 1.223016 2.549781 1.390763 2.870097 4.358367 3.824936 5.234232 5.033180 2.507821 1.520594 0.000000 4.171191 2.184022 2.761501 1.120518 2.184098 2.831116 2.844157 3.406669 2.193703 2.727024 3.072491 0.000000 6.117623 3.458443 4.151614 2.179064 1.105204 3.934749 2.179010 3.471508 2.784575 4.644224 4.927479 2.478606 0.000000 5.838242 2.795793 4.065188 2.183074 1.109361 3.350985 2.166579 2.775289 2.684918 4.184391 4.634658 3.101332 1.774217 0.000000 4.970311 2.118327 4.850290 3.432635 3.916061 1.112987 3.484867 2.175712 4.571467 2.647196 4.131482 3.834646 4.967737 4.138816 0.000000 4.975077 2.187533 4.589376 2.842391 3.399864 1.112053 2.831046 2.179182 4.264106 2.698951 4.058320 2.725886 4.227812 4.081345 1.789677 0.000000 6.578888 3.369321 5.264178 2.836027 2.180935 2.814278 1.106574 2.180197 4.276252 4.522624 5.438311 2.690357 2.504437 3.089246 3.838335 2.670111 0.000000 7.459837 3.943992 5.937991 3.498185 2.175919 3.487446 1.106203 2.178564 4.682953 5.371226 6.254129 3.846544 2.521534 2.481666 4.328569 3.834252 1.767432 0.000000 6.376599 2.773174 5.387063 3.341697 2.776038 2.173721 2.174551 1.109129 4.443702 4.137847 5.276693 4.076658 3.789801 2.586529 2.467856 3.091756 3.094863 2.499854 0.000000 6.991390 3.452892 6.200351 3.949046 3.474172 2.172927 2.183277 1.105344 5.377392 4.605669 5.939865 4.245210 4.330396 3.785127 2.521073 2.479019 2.511972 2.526334 1.772428 0.000000 4.364646 3.435131 2.120234 2.196696 2.769077 4.669972 4.225400 4.969178 1.111093 3.924527 3.374632 2.518522 2.577637 3.020684 5.524861 4.991537 4.502670 4.893149 5.161743 6.009839 0.000000 4.051452 2.720063 2.133802 2.195472 2.728466 4.090101 4.121568 4.394249 1.116196 3.357084 3.013431 3.118276 3.118548 2.421501 4.691326 4.767237 4.754565 4.773641 4.246588 5.499103 1.797257 0.000000 2.725307 2.200747 3.153762 2.962743 4.321889 2.612125 4.562847 4.087601 3.647874 1.115839 2.132127 2.796151 5.046451 4.880760 2.844065 2.397147 4.508516 5.660696 4.650804 4.703207 4.499288 4.280685 0.000000 2.644965 2.111222 3.293101 3.396774 4.600602 2.766338 4.958151 4.144446 3.760939 1.119321 2.139430 3.794413 5.511007 4.758691 2.506059 3.191483 5.279893 5.954289 4.283336 4.847069 4.829168 3.929538 1.787879 0.000000 2.488185 3.871176 1.017258 3.403795 4.634940 5.312084 5.919101 6.171383 2.148628 3.435749 2.082864 3.607917 4.802303 4.805638 5.845666 5.588049 6.154150 6.790547 6.330368 7.198359 2.408049 2.641677 4.019898 4.119076 0.000000 2.3608501 0.7614189 0.6023691 -9.93716 -9.92817 -9.92183 -9.89906 -9.89667 -9.89484 -0.96126 -0.85948 -0.82445 -0.73295 -0.70173 -0.65722 -0.61745 -0.57003 -0.56717 -0.51077 -0.49954 -0.45488 -0.43996 -0.42337 -0.41474 -0.40223 -0.40073 -0.37637 -0.36969 -0.36312 -0.33904 -0.33739 -0.33071 -0.31159 -0.30983 -0.28907 -0.27845 -0.27690 -0.20759 -0.19606 -0.17704 -0.01002 0.05653 0.07538 0.08762 0.08972 0.10031 0.10999 0.11501 0.11953 0.12837 0.14476 0.14859 0.16239 0.16775 0.17191 0.17434 0.18187 0.19494 0.19865 0.20350 0.20689 0.21064 0.21819 0.23359 0.24115 0.25556 0.27173 0.27915 0.29903 0.30187 0.31490 0.32734 0.33295 0.34659 0.34716 0.36975 0.37398 0.38667 0.39794 0.42327 0.43092 0.43442 0.45467 0.46170 0.49027 0.49735 0.52272 0.53368 0.54493 0.57299 0.61158 0.65172 0.66212 0.72440 0.76613 0.78073 0.81392 0.82462 0.83465 0.86595 0.87925 0.90558 0.93297 0.94384 0.96162 0.98094 0.99446 1.01603 1.02385 1.05840 1.08295 1.09476 1.13228 1.14881 1.16482 1.17469 1.18307 1.20434 1.25445 1.33380 1.41027 1.43133 1.46617 1.57334 1.70831 22.42216 22.50233 22.56087 22.59167 22.60851 22.63972 22.66961 22.67923 31.47938 31.55280 41.57833 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 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AuxInfo=1/0/N:7,8,5,6,9,10,4,11,3,2,1/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s6s7;s3s4;s2;s1s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.716478 0.000000 2.321125 2.825256 0.000000 4.165673 1.487618 2.492637 0.000000 5.659513 2.500610 3.834415 1.545951 0.000000 4.865373 1.486729 4.265171 2.487555 2.921848 0.000000 6.517008 2.946610 5.040379 2.562244 1.543291 2.525615 0.000000 6.193559 2.508035 5.179268 2.959831 2.521298 1.538127 1.544117 0.000000 3.687897 2.454645 1.473088 1.540525 2.518256 3.812567 3.903132 4.323242 0.000000 2.440163 1.483811 2.476688 2.460768 3.831494 2.427551 4.322451 3.812089 2.916439 0.000000 1.269039 2.555839 1.379953 2.905785 4.390752 3.835002 5.284728 5.059246 2.528756 1.530336 0.000000 4.289236 2.156842 2.813645 1.123767 2.183205 2.827229 2.870288 3.430350 2.180451 2.713369 3.136733 0.000000 6.205704 3.446407 4.170426 2.174302 1.107485 3.923304 2.195453 3.494384 2.778430 4.626880 4.960577 2.463428 0.000000 5.874112 2.791095 4.023008 2.168473 1.108319 3.332487 2.172516 2.786528 2.675113 4.163322 4.628569 3.089337 1.787730 0.000000 4.945654 2.106326 4.787356 3.418560 3.915916 1.106536 3.493270 2.185968 4.556228 2.615844 4.100694 3.813892 4.963190 4.138485 0.000000 5.040612 2.157065 4.578431 2.816711 3.365177 1.123400 2.810977 2.178137 4.234513 2.693677 4.090210 2.693954 4.182589 4.047285 1.792693 0.000000 6.680507 3.351866 5.303803 2.853249 2.185883 2.801941 1.109520 2.181551 4.285463 4.513728 5.494618 2.710472 2.515841 3.092994 3.821737 2.625218 0.000000 7.543976 3.952967 5.952612 3.518449 2.186673 3.494680 1.106078 2.195159 4.696063 5.376545 6.297238 3.869746 2.543870 2.493340 4.349063 3.822438 1.780936 0.000000 6.393552 2.789171 5.347160 3.353134 2.793173 2.170668 2.182020 1.107010 4.454496 4.133639 5.274622 4.090391 3.815217 2.600435 2.489011 3.092250 3.095936 2.515265 0.000000 7.028723 3.453054 6.189431 3.964983 3.494144 2.171161 2.196929 1.106482 5.388864 4.595774 5.957118 4.259933 4.356673 3.806901 2.525006 2.470923 2.509094 2.558656 1.787231 0.000000 4.403893 3.411827 2.110254 2.173204 2.801606 4.642718 4.258501 4.997737 1.106433 3.868926 3.354726 2.450645 2.604768 3.075094 5.495237 4.921232 4.510023 4.939231 5.204175 6.030388 0.000000 4.179745 2.763182 2.130926 2.163150 2.660926 4.094417 4.080488 4.390772 1.109359 3.418344 3.084245 3.085168 3.023586 2.338570 4.722235 4.754416 4.709048 4.714862 4.243688 5.496130 1.794824 0.000000 2.774656 2.167670 3.075789 2.883274 4.258580 2.639099 4.541866 4.106398 3.554121 1.122212 2.125667 2.687139 4.951215 4.820703 2.882656 2.414669 4.460206 5.642404 4.672037 4.720172 4.324275 4.268640 0.000000 2.630481 2.125522 3.275833 3.401747 4.617500 2.727240 4.959108 4.133590 3.803783 1.104220 2.132515 3.768816 5.519100 4.786541 2.442109 3.134267 5.243469 5.962735 4.293593 4.807303 4.829511 4.083793 1.784057 0.000000 2.503465 3.842345 1.023811 3.425136 4.664411 5.288190 5.963245 6.177353 2.165352 3.395481 2.041248 3.670518 4.851301 4.787758 5.782872 5.581423 6.216724 6.829029 6.303067 7.200354 2.433363 2.654489 3.929509 4.094493 0.000000 2.3687934 0.7518798 0.5958883 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4310 LenP2D= 15374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.00D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -497.083133033287 -497.041127261802 0.042005771485 -497.241154401295 -0.200027139493 -497.227741737569 0.013412663727 -497.303652880871 -0.075911143302 -497.323669146625 -0.020016265755 -497.323924538198 -0.000255391573 -497.323960199822 -0.000035661624 -497.323962624213 -0.000002424391 -497.324115295012 -0.000152670799 -497.324115511396 -0.000000216384 -497.324115506442 0.000000004954 -497.324115545633 -0.000000039190 -497.324115551147 -0.000000005514 -497.324115551662 -0.000000000515 -497.324115551712 -0.000000000050 -497.324115551707 0.000000000005 -497.324115552 17 4.950015424470e+02 -2.467089671623e+03 8.205399433923e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59864283e+00 -8.05438895e-01 9.74876428e-02 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 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 0.061196571 0.030853354 0.006770202 -0.002896566 0.001564111 0.017540962 -0.025457795 0.002108228 -0.003896407 0.004007557 -0.004917388 -0.012698139 0.000099308 -0.002455229 0.000052790 0.002468720 0.000518450 -0.015330831 -0.007450220 -0.002824173 -0.000584744 -0.003763193 0.005612730 -0.002287732 0.001300466 -0.000606972 0.002125104 -0.008217276 0.004262761 -0.017093623 -0.033453847 -0.032294700 -0.002754561 0.000697087 0.000554370 -0.000361173 0.001329957 -0.001272739 0.001897212 0.001724819 0.001842557 0.000533080 0.000440698 -0.002589406 0.002402086 0.001649062 -0.001611058 0.005011956 0.001456459 0.000919736 0.001869636 -0.000448248 -0.000260799 -0.000500945 0.001704573 -0.000724653 0.001193286 -0.000280224 0.001272626 0.001518648 -0.000431922 0.003219235 0.000456265 -0.003180170 0.001427787 0.004261823 -0.001411783 -0.002070191 0.002153090 0.001592417 -0.005367297 0.006702588 0.007323550 0.002838658 0.001019430 0.061196571 0.011021999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -497.330645071566 -497.330656501276 -0.000011429710 -497.330654258410 0.000002242866 -497.330656790779 -0.000002532369 -497.330656868931 -0.000000078152 -497.330656871498 -0.000000002566 -497.330656871651 -0.000000000153 -497.330656871673 -0.000000000022 -497.330656871670 0.000000000003 -497.330656872 9 4.948633272523e+02 -2.463853358497e+03 8.189480794885e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 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 -18.721804 -14.023323 -13.998106 -9.994586 -9.942752 -9.939877 -9.927195 -9.923111 -9.902691 -9.900272 -9.897218 -0.937400 -0.864221 -0.830127 -0.733471 -0.706554 -0.659262 -0.621716 -0.573893 -0.569650 -0.511070 -0.499690 -0.458329 -0.447187 -0.426590 -0.414261 -0.405132 -0.398072 -0.376893 -0.369358 -0.366153 -0.340708 -0.335252 -0.334094 -0.310864 -0.304830 -0.290324 -0.282233 -0.280196 -0.210161 -0.194337 -0.173755 -0.014708 0.055915 0.076214 0.083650 0.088330 0.099644 0.108093 0.118270 0.119403 0.129609 0.141508 0.147297 0.158183 0.166644 0.169605 0.176361 0.180014 0.194106 0.194537 0.202552 0.205585 0.210561 0.217818 0.229028 0.235840 0.251876 0.269828 0.274750 0.297658 0.300416 0.314057 0.325690 0.334175 0.344024 0.355016 0.369775 0.371592 0.385816 0.390485 0.423498 0.428600 0.436867 0.452691 0.460183 0.478857 0.495996 0.513516 0.523129 0.531663 0.568748 0.608357 0.648140 0.664534 0.722283 0.764942 0.776883 0.816996 0.820099 0.831395 0.852374 0.874687 0.907786 0.926853 0.937789 0.957275 0.985008 0.993290 1.013414 1.029718 1.055297 1.076980 1.091721 1.124291 1.148010 1.166454 1.178382 1.184998 1.201710 1.257072 1.324968 1.414279 1.423696 1.467046 1.576119 1.704515 22.417529 22.497338 22.556946 22.591140 22.607048 22.641261 22.666026 22.671247 31.470127 31.555516 41.574081 29.117833 22.045668 22.048840 15.957560 15.957868 15.958823 15.956109 15.958253 15.957176 15.958148 15.957566 2.406722 1.839149 1.993064 1.427895 1.500176 1.599780 1.541922 1.471835 1.527302 1.457459 1.141858 1.312360 1.384744 1.160557 1.038266 1.108354 1.447618 1.121273 1.222920 1.318295 1.314707 1.707828 1.855350 1.173893 1.422296 1.127634 1.505720 1.416055 1.985865 2.328464 1.698464 2.086663 1.330379 1.243141 1.305147 1.075736 1.149857 1.259426 1.129479 1.377890 1.302590 1.354180 1.582724 1.403840 1.441501 1.169409 1.404574 1.329402 1.497997 1.357376 1.338232 1.522681 1.266418 1.790947 1.392421 1.387757 1.448657 1.454838 1.412124 1.639328 1.675934 1.595357 1.814539 1.665408 1.723102 1.513740 2.251785 1.612889 1.783516 2.306776 2.442132 1.924396 1.901407 2.534370 2.328422 2.559937 2.078905 2.433628 2.551364 2.078327 2.228081 2.152252 2.037732 2.136969 2.346680 2.489523 2.334028 2.548263 2.753279 2.833597 2.484142 3.035649 2.694491 3.022362 2.835901 2.968107 2.832073 2.991600 2.989911 2.834010 2.644742 2.662150 2.723966 2.686900 2.629397 2.695473 2.652251 2.732191 2.717289 2.850266 3.147564 2.858533 3.223438 2.985140 4.093006 5.167176 57.408591 57.410853 57.414487 57.395827 57.395174 57.387675 57.390146 57.374699 80.074752 80.071827 105.843904 4.948633272522D+02 PT815S 2018-04-25T02:47:21.000+02:00 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 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 -0.241468 -0.129859 -0.345692 -0.014004 -0.419057 -0.369613 -0.421066 -0.395853 -0.418683 -0.443734 0.122045 0.218298 0.198423 0.205016 0.216398 0.185600 0.198608 0.218356 0.208667 0.198891 0.206237 0.227839 0.219611 0.256912 0.318128 0.00000 -9.93988 -9.92720 -9.92311 -9.90269 -9.90027 -9.89722 -0.93740 -0.86422 -0.83013 -0.73347 -0.70655 -0.65926 -0.62172 -0.57389 -0.56965 -0.51107 -0.49969 -0.45833 -0.44719 -0.42659 -0.41426 -0.40513 -0.39807 -0.37689 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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 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 -18.72180 -14.02332 -13.99811 -9.99459 -9.94275 -9.93988 -9.92720 -9.92311 -9.90269 -9.90027 -9.89722 -0.93740 -0.86422 -0.83013 -0.73347 -0.70655 -0.65926 -0.62172 -0.57389 -0.56965 -0.51107 -0.49969 -0.45833 -0.44719 -0.42659 -0.41426 -0.40513 -0.39807 -0.37689 -0.36936 -0.36615 -0.34071 -0.33525 -0.33409 -0.31086 -0.30483 -0.29032 -0.28223 -0.28020 -0.21016 -0.19434 -0.17375 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-0.01347 0.02445 0.00079 -0.00121 -0.00159 -0.00840 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.13252 0.85920 0.97131 0.86280 1.06493 1.26911 1.04325 0.24948 0.43420 0.38936 1.15942 0.83082 0.82923 0.78448 0.89368 0.89882 1.21225 0.06980 0.05579 0.38479 1.15917 0.83119 0.82646 0.69086 0.96618 0.96971 1.17721 0.13356 0.11311 0.46806 1.17437 0.81411 0.73120 0.54517 0.88821 0.80137 0.89919 0.01044 -0.00939 0.16576 1.17428 0.81420 0.72280 0.63533 0.85383 0.89363 0.91678 0.05373 0.16356 0.17945 1.17435 0.81420 0.73220 0.62556 0.83690 0.87191 0.91700 0.03595 0.13876 0.21386 1.17429 0.81425 0.72256 0.62719 0.88998 0.86196 0.90519 0.16674 0.07576 0.17934 1.17428 0.81423 0.72340 0.62592 0.87575 0.87617 0.91116 0.10152 0.10858 0.18269 1.17432 0.81419 0.73282 0.63408 0.78317 0.90702 0.94648 0.05521 0.15548 0.19864 1.17430 0.81413 0.73609 0.62417 0.81052 0.90896 0.93488 0.03120 0.18674 0.21706 1.17456 0.81409 0.79225 0.23828 0.89290 0.85614 0.72802 0.08537 0.12652 0.17335 0.51181 0.27634 0.51366 0.29120 0.51151 0.28774 0.51637 0.26433 0.51019 0.31614 0.51305 0.29158 0.51507 0.26603 0.51207 0.28000 0.51350 0.28790 0.51388 0.27690 0.51208 0.26089 0.50484 0.28417 0.51033 0.22877 0.49145 0.18682 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 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 -0.276155 -0.119096 -0.335496 -0.020435 -0.407590 -0.360680 -0.417275 -0.393705 -0.401413 -0.438050 0.118514 0.211851 0.195143 0.200752 0.219302 0.173668 0.195370 0.218904 0.207930 0.198601 0.209227 0.227025 0.210988 0.260898 0.321721 0.00000 -1.70842173e+00 -9.30366744e-01 1.47157805e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3424 -2.3648 0.3740 4.9586 -81.4243 -60.4139 -67.5041 -8.2421 -1.6693 0.4237 -11.6435 9.3668 2.2767 -8.2421 -1.6693 0.4237 -56.1348 -3.4698 -5.9843 11.1231 -28.1165 -9.3684 5.4098 0.8089 -4.0406 -0.5852 -2003.1012 -588.3737 -135.1492 -100.9781 -31.7406 -14.3073 -17.6318 -13.7407 -3.9224 -378.9240 -316.3250 -126.2023 -3.4318 -8.9754 5.8818 0 -497.3306569 2.574E-9 3.317E-5 -8.6566771,6.9640206,1.6926566,-6.1278251,-1.2410866,0.3150235 C01 [X(C8H14N2O1)] -1.7084217 -0.9303667 0.1471578 @ 0.000013329 0.000036610 -0.000000581 -0.000021029 -0.000011747 -0.000062315 -0.000120512 -0.000010563 0.000017089 0.000022598 -0.000103852 -0.000004933 0.000007339 -0.000000151 0.000026513 -0.000072644 0.000102490 -0.000011804 -0.000016480 -0.000020000 -0.000007817 -0.000003338 -0.000013439 0.000015514 0.000038065 -0.000004420 0.000005759 0.000039027 0.000072125 0.000035493 0.000090180 0.000042133 -0.000040969 -0.000001988 0.000026225 -0.000002657 0.000019119 -0.000016586 0.000012250 0.000015545 -0.000008692 0.000013402 -0.000023302 -0.000019769 -0.000005225 -0.000006931 -0.000016236 -0.000000394 0.000007666 -0.000013134 0.000009866 0.000004539 -0.000018083 0.000012117 -0.000002787 -0.000017560 0.000000594 -0.000014522 -0.000013592 -0.000004566 0.000019694 -0.000001431 0.000020157 0.000024448 0.000005145 0.000023466 -0.000040628 0.000000290 -0.000016204 -0.000015099 -0.000008478 -0.000007295 0.000037712 0.000012714 -0.000027463 140.09839999999997 AuxInfo=1/0/N:7,8,5,6,9,10,4,11,3,2,1/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s6s7;s3s4;s2;s1s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000282263 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:7,8,5,6,9,10,4,11,3,2,1/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s6s7;s3s4;s2;s1s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10491.inp" -scrdir="/scratch/" chk=000282263-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 000282263 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 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 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 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 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| 0.000345 0.000071 0.011420 0.003755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.435020e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 652.7112922146 138 320 138 42 42 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 25 25 25 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 0 140.09839999999997 AuxInfo=1/0/N:7,8,5,6,9,10,4,11,3,2,1/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s6s7;s3s4;s2;s1s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.716478 0.000000 2.321125 2.825256 0.000000 4.165673 1.487617 2.492638 0.000000 5.659514 2.500611 3.834416 1.545951 0.000000 4.865373 1.486729 4.265171 2.487554 2.921848 0.000000 6.517008 2.946610 5.040379 2.562244 1.543291 2.525615 0.000000 6.193560 2.508035 5.179268 2.959830 2.521298 1.538128 1.544117 0.000000 3.687897 2.454644 1.473088 1.540525 2.518256 3.812567 3.903131 4.323241 0.000000 2.440163 1.483810 2.476689 2.460768 3.831493 2.427550 4.322450 3.812089 2.916438 0.000000 1.269040 2.555839 1.379953 2.905785 4.390752 3.835002 5.284728 5.059246 2.528756 1.530336 0.000000 4.289237 2.156842 2.813646 1.123768 2.183205 2.827229 2.870287 3.430350 2.180452 2.713369 3.136734 0.000000 6.205705 3.446408 4.170426 2.174302 1.107485 3.923304 2.195453 3.494384 2.778430 4.626880 4.960577 2.463428 0.000000 5.874112 2.791094 4.023007 2.168472 1.108319 3.332486 2.172516 2.786528 2.675113 4.163322 4.628569 3.089337 1.787731 0.000000 4.945654 2.106326 4.787356 3.418559 3.915916 1.106535 3.493269 2.185968 4.556228 2.615843 4.100694 3.813892 4.963190 4.138484 0.000000 5.040612 2.157065 4.578431 2.816710 3.365177 1.123400 2.810976 2.178137 4.234513 2.693677 4.090210 2.693955 4.182589 4.047284 1.792693 0.000000 6.680508 3.351867 5.303804 2.853249 2.185883 2.801941 1.109520 2.181551 4.285463 4.513728 5.494618 2.710472 2.515842 3.092994 3.821737 2.625218 0.000000 7.543976 3.952967 5.952612 3.518448 2.186673 3.494680 1.106078 2.195159 4.696062 5.376545 6.297238 3.869745 2.543870 2.493340 4.349062 3.822438 1.780936 0.000000 6.393552 2.789171 5.347160 3.353133 2.793173 2.170668 2.182020 1.107009 4.454495 4.133639 5.274621 4.090390 3.815217 2.600434 2.489010 3.092249 3.095936 2.515265 0.000000 7.028723 3.453055 6.189431 3.964983 3.494143 2.171161 2.196929 1.106482 5.388864 4.595774 5.957119 4.259934 4.356673 3.806901 2.525007 2.470923 2.509094 2.558656 1.787231 0.000000 4.403894 3.411826 2.110254 2.173205 2.801606 4.642718 4.258501 4.997737 1.106433 3.868926 3.354726 2.450645 2.604768 3.075094 5.495237 4.921233 4.510023 4.939230 5.204174 6.030388 0.000000 4.179745 2.763181 2.130925 2.163150 2.660927 4.094416 4.080488 4.390772 1.109358 3.418343 3.084244 3.085168 3.023586 2.338570 4.722234 4.754415 4.709048 4.714862 4.243688 5.496130 1.794824 0.000000 2.774656 2.167670 3.075790 2.883274 4.258580 2.639099 4.541866 4.106398 3.554121 1.122212 2.125667 2.687140 4.951216 4.820702 2.882657 2.414670 4.460206 5.642404 4.672037 4.720173 4.324275 4.268640 0.000000 2.630481 2.125522 3.275833 3.401746 4.617500 2.727240 4.959108 4.133590 3.803782 1.104220 2.132514 3.768817 5.519101 4.786540 2.442109 3.134268 5.243469 5.962735 4.293593 4.807304 4.829511 4.083792 1.784058 0.000000 2.503466 3.842344 1.023811 3.425136 4.664411 5.288189 5.963245 6.177353 2.165352 3.395482 2.041248 3.670518 4.851301 4.787758 5.782871 5.581423 6.216724 6.829028 6.303066 7.200354 2.433363 2.654488 3.929509 4.094493 0.000000 C8H14N2O 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 0 140.09839999999997 AuxInfo=1/0/N:7,8,5,6,9,10,4,11,3,2,1/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s6s7;s3s4;s2;s1s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.3687934 0.7518798 0.5958883 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= 4465 NPrTT= 22428 LenC2= 4310 LenP2D= 15374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.00D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -497.089855322193 -497.009005740080 0.080849582113 -497.236345742765 -0.227340002685 -497.224756797290 0.011588945476 -497.292986314091 -0.068229516802 -497.330192659906 -0.037206345815 -497.330450975451 -0.000258315545 -497.330506272287 -0.000055296835 -497.330512936520 -0.000006664234 -497.330724289655 -0.000211353135 -497.330724409328 -0.000000119673 -497.330724405945 0.000000003383 -497.330724556187 -0.000000150241 -497.330724569980 -0.000000013794 -497.330724570203 -0.000000000223 -497.330724570227 -0.000000000024 -497.330724570226 0.000000000002 -497.330724570 17 4.948629979431e+02 -2.463852988793e+03 8.189479740648e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348519. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.17D-15 1.28D-09 XBig12= 1.13D+02 4.71D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.17D-15 1.28D-09 XBig12= 4.47D+01 2.21D+00. 75 vectors produced by pass 2 Test12= 5.17D-15 1.28D-09 XBig12= 9.20D-02 3.60D-02. 75 vectors produced by pass 3 Test12= 5.17D-15 1.28D-09 XBig12= 5.30D-05 5.75D-04. 37 vectors produced by pass 4 Test12= 5.17D-15 1.28D-09 XBig12= 3.16D-09 7.06D-06. 3 vectors produced by pass 5 Test12= 5.17D-15 1.28D-09 XBig12= 1.56D-13 3.61D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 340 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.181 4.188 102.670 -0.253 -1.005 72.918 175.887 19.633 173.390 -1.188 -2.206 129.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT924S 2018-04-25T02:51:24.000+02:00 -18.72181 -14.02333 -13.99811 -9.99459 -9.94275 -9.93988 -9.92720 -9.92312 -9.90270 -9.90027 -9.89722 -0.93740 -0.86423 -0.83013 -0.73347 -0.70656 -0.65926 -0.62172 -0.57390 -0.56965 -0.51107 -0.49969 -0.45834 -0.44719 -0.42659 -0.41426 -0.40513 -0.39807 -0.37689 -0.36936 -0.36615 -0.34071 -0.33525 -0.33409 -0.31086 -0.30483 -0.29032 -0.28223 -0.28019 -0.21016 -0.19434 -0.17375 -0.01471 0.05591 0.07620 0.08365 0.08833 0.09964 0.10809 0.11826 0.11940 0.12961 0.14151 0.14730 0.15818 0.16665 0.16960 0.17636 0.18001 0.19410 0.19454 0.20255 0.20558 0.21056 0.21782 0.22903 0.23584 0.25188 0.26983 0.27476 0.29766 0.30041 0.31406 0.32569 0.33416 0.34402 0.35503 0.36978 0.37159 0.38582 0.39049 0.42350 0.42860 0.43687 0.45269 0.46017 0.47886 0.49597 0.51352 0.52312 0.53166 0.56874 0.60834 0.64813 0.66452 0.72228 0.76492 0.77687 0.81698 0.82009 0.83137 0.85236 0.87468 0.90778 0.92685 0.93779 0.95727 0.98501 0.99328 1.01342 1.02972 1.05530 1.07698 1.09171 1.12429 1.14801 1.16645 1.17838 1.18500 1.20170 1.25707 1.32497 1.41429 1.42370 1.46705 1.57611 1.70452 22.41753 22.49734 22.55694 22.59114 22.60705 22.64126 22.66602 22.67125 31.47012 31.55551 41.57408 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 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 -0.276168 -0.119131 -0.335559 -0.020494 -0.407675 -0.360851 -0.417209 -0.393611 -0.401328 -0.438051 0.118586 0.211890 0.195156 0.200784 0.219327 0.173736 0.195364 0.218878 0.207929 0.198599 0.209213 0.227008 0.210991 0.260889 0.321725 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.276168 -0.119131 -0.013833 0.191395 -0.011735 0.032213 -0.002968 0.012917 0.034894 0.033830 0.118586 0.00000 1.69143194e+00 9.48771971e-01 2.11565352e-01 1.17180982e+02 4.18754166e+00 1.02669642e+02 -2.52795986e-01 -1.00458693e+00 7.29179780e+01 -1.8622 -0.0005 0.0005 0.0009 7.9857 10.7639 79.0806 108.8799 173.1572 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 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 79.0790 108.8706 173.1199 198.8453 262.7649 279.3225 324.2145 375.4334 409.3057 449.7032 457.0474 491.0451 521.7321 571.4723 675.5552 688.0735 726.7878 819.9495 824.8491 869.5441 879.8537 925.9158 962.4130 984.8732 997.6570 1050.0251 1055.0608 1088.1726 1111.4464 1124.6312 1134.1974 1139.2592 1184.1253 1208.3771 1236.5946 1242.5276 1268.6143 1275.2127 1286.6226 1323.0748 1329.7314 1338.7662 1344.6230 1347.0192 1358.6089 1380.0392 1388.8983 1428.7859 1450.2781 1451.1720 1461.1491 1469.3765 1476.9496 1483.0684 1634.8104 2813.0229 2826.2588 2843.2502 2964.9329 2972.7247 2979.0656 2989.8083 3020.6859 3031.2338 3038.2487 3043.5972 3047.8970 3056.8232 3522.4440 4.3048 2.6954 2.2543 2.4683 3.7367 2.4813 1.7052 5.6515 4.8668 3.0289 2.8896 2.4999 1.9744 2.2243 1.6630 3.5692 3.1330 1.9635 2.2575 1.7778 2.0823 2.2041 1.9358 1.7041 1.8136 2.8049 2.0309 1.9539 2.0321 1.8937 2.5424 2.4357 1.5144 1.4270 1.2573 1.3956 1.2380 1.4352 1.3322 1.6256 1.3574 1.4445 1.3432 1.4035 1.8001 1.7441 1.4508 1.8275 1.1486 1.0932 1.0968 1.0969 1.1129 1.1765 5.6168 1.0788 1.0726 1.0704 1.0620 1.0623 1.0611 1.0620 1.0872 1.1000 1.0975 1.1017 1.0863 1.1037 1.0763 0.0159 0.0188 0.0398 0.0575 0.1520 0.1141 0.1056 0.4693 0.4804 0.3609 0.3556 0.3552 0.3166 0.4280 0.4472 0.9956 0.9750 0.7778 0.9049 0.7920 0.9498 1.1133 1.0564 0.9739 1.0636 1.8221 1.3320 1.3632 1.4790 1.4112 1.9270 1.8626 1.2511 1.2276 1.1327 1.2695 1.1739 1.3751 1.2993 1.6766 1.4141 1.5254 1.4308 1.5004 1.9577 1.9571 1.6489 2.1981 1.4233 1.3564 1.3796 1.3953 1.4304 1.5247 8.8446 5.0294 5.0479 5.0985 5.5003 5.5308 5.5484 5.5931 5.8446 5.9551 5.9688 6.0129 5.9458 6.0766 7.8678 2.9986 0.9355 1.1433 1.4945 3.6274 4.9547 1.0453 2.6511 3.5279 5.4290 3.4766 8.3535 7.9399 6.4790 101.3092 11.0829 11.4014 1.5649 1.3880 7.6754 1.1585 4.9275 1.3683 0.4845 0.8257 3.8855 34.4346 26.1654 30.1647 18.7413 6.4178 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