Gaussian 09 GINC-KIMIK2077 CBGUSER 000096786 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 251.60759999999988 0 1 AuxInfo=1/0/N:18,11,12,13,14,17,10,7,15,9,16,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:27ClONN2N2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s7;s7;s11;s12;s2s13s14;s1s6s9;s5s6;s2;s10;s11;s12;s13;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13660.inp" -scrdir="/scratch/" chk=000096786.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096786 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 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 14 14 17 18 18 18 16 15 18 7 8 10 9 10 8 17 16 17 11 12 9 16 19 13 20 14 21 15 22 15 23 24 25 26 27 1.6879 1.3612 1.4266 1.3924 1.3658 1.3697 1.3723 1.3167 1.3415 1.3509 1.3548 1.355 1.3901 1.3901 1.3858 1.3913 1.0823 1.395 1.0865 1.395 1.0848 1.3949 1.0847 1.3948 1.0866 1.0848 1.0953 1.0949 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 7 7 8 9 8 16 3 3 11 3 3 5 4 4 8 3 3 4 7 7 13 7 7 14 11 11 15 12 12 15 2 2 13 1 1 6 5 5 6 2 2 2 25 25 26 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 10 10 10 17 17 11 12 12 5 9 9 8 16 16 4 19 19 13 20 20 14 21 21 15 22 22 15 23 23 13 14 14 6 9 9 6 24 24 25 26 27 26 27 27 117.069 126.945 125.9565 107.0984 104.849 110.4635 117.5055 119.6633 119.6582 120.6785 127.5931 105.1754 127.2315 110.728 132.3978 116.8741 112.1491 123.5988 124.2417 119.6583 122.2594 118.0722 119.6653 123.2092 117.0516 119.9996 116.181 123.8189 119.9949 119.7096 120.2921 119.9986 119.998 120.0034 120.6326 120.2709 119.0964 128.8289 115.6542 115.5169 111.5577 107.1693 111.5572 106.9652 112.2766 106.9591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 15 8 8 10 10 7 7 10 10 7 7 8 8 10 10 9 9 17 17 8 8 17 17 16 16 3 3 12 12 3 3 11 11 3 3 5 5 4 4 8 8 7 7 20 20 7 7 21 21 11 11 22 22 12 12 23 23 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 18 18 18 7 7 7 7 8 8 8 8 10 10 10 10 9 9 10 10 8 8 17 17 16 16 17 17 11 11 11 11 12 12 12 12 9 9 9 9 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 13 14 25 26 27 11 12 11 12 5 9 5 9 4 19 4 19 8 16 3 19 3 9 6 24 1 9 5 24 13 20 13 20 14 21 14 21 4 16 4 16 1 6 1 6 15 22 15 22 15 23 15 23 2 14 2 14 2 13 2 13 -0.0011 -179.9465 -63.1815 -179.9532 63.2829 -149.8609 30.1488 29.9949 -149.9954 -0.0676 179.9294 -179.9455 0.0515 -179.9357 1.189 -0.0563 -178.9316 -0.0007 179.9813 0.0349 178.9016 179.9955 -0.001 0.0101 179.9935 -179.9547 -0.0265 0.0037 -179.9797 -179.9863 1.1951 0.0038 -178.8147 179.9924 3.2126 0.0023 -176.7776 -0.0325 179.9825 179.9646 -0.0205 -0.0188 -179.9472 179.9623 0.0338 -0.0032 -179.7485 178.8645 -0.8807 -0.009 -179.34 176.966 -2.365 -179.9489 -0.0035 -0.2241 179.7213 179.955 0.0096 -0.7179 179.3367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43769 LenC2= 7333 LenP2D= 24396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.89D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01339 0.01744 0.01971 0.02090 0.02152 0.02154 0.02157 0.02165 0.02165 0.02183 0.02192 0.02195 0.02203 0.02206 0.02219 0.02242 0.02252 0.02284 0.02321 0.02374 0.02389 0.04830 0.09861 0.10724 0.13631 0.14903 0.15992 0.15995 0.15999 0.16000 0.16014 0.16018 0.16228 0.17446 0.21991 0.23034 0.23265 0.23685 0.24163 0.24581 0.24995 0.25000 0.25056 0.25296 0.25652 0.27591 0.32511 0.34034 0.34202 0.34361 0.35221 0.35253 0.35431 0.35473 0.35723 0.35876 0.40990 0.41657 0.42319 0.43417 0.44477 0.45906 0.46346 0.46663 0.46982 0.47572 0.48241 0.49894 0.50243 0.51699 0.53088 0.53668 0.55876 0.58187 0.62191 RFO step: Lambda=-1.88023997D-06. 1 2 3 0.00133544 0.00000110 0.00000000 0.00000113 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.42243 2.64327 2.77231 2.72038 2.65215 2.66736 2.65154 2.53580 2.56623 2.57446 2.53725 2.59738 2.66958 2.68162 2.72464 2.66684 2.05494 2.66586 2.06937 2.65096 2.06395 2.67848 2.06610 2.68115 2.06670 2.06440 2.09227 2.07717 2.09212 2.05375 2.23831 2.20247 1.84226 1.81546 1.97420 2.06710 2.08810 2.10202 2.09305 2.25232 1.83859 2.19226 1.93446 2.34622 2.00250 1.99395 2.11999 2.16857 2.10228 2.10126 2.07933 2.09010 2.09259 2.10026 2.08638 2.08035 2.11630 2.10185 2.11184 2.06949 2.17715 2.01355 2.09246 2.06201 2.10148 2.11969 2.21060 2.04313 2.02944 1.94145 1.83271 1.94097 1.91549 1.91610 1.91553 0.00179 -3.13204 -1.07023 -3.14111 1.07139 -2.59535 0.55324 0.52522 -2.60938 -0.02192 3.11485 3.13728 -0.00913 -3.11846 0.06101 0.00599 -3.09773 -0.00621 3.13933 0.00012 3.10263 3.13070 -0.00517 0.00553 -3.14145 3.14085 -0.00098 -0.00270 -3.13894 -3.11091 0.05808 0.02372 -3.09047 3.12281 -0.04204 -0.01177 3.10657 0.00987 -3.13483 -3.13634 0.00215 -0.00311 3.13872 -3.14064 0.00119 -0.01701 -3.14001 3.09753 -0.02547 -0.00668 3.13801 -3.12492 0.01977 -3.13497 -0.00147 -0.01237 3.12113 -3.13561 0.01334 0.00296 -3.13127 -0.00024 -0.00013 -0.00014 -0.00003 0.00004 0.00004 -0.00014 0.00019 0.00013 -0.00010 -0.00011 0.00016 0.00006 -0.00005 0.00012 0.00034 0.00002 0.00009 0.00007 0.00011 0.00005 0.00017 0.00003 0.00002 0.00002 0.00002 0.00001 0.00011 0.00001 0.00026 -0.00004 0.00000 0.00004 0.00001 -0.00006 0.00004 0.00007 -0.00001 -0.00006 0.00003 -0.00005 0.00002 0.00006 -0.00004 -0.00002 -0.00006 0.00008 -0.00002 0.00002 0.00003 -0.00005 0.00008 0.00007 -0.00015 0.00004 -0.00012 0.00008 0.00003 -0.00009 0.00006 0.00008 0.00002 -0.00010 0.00005 0.00003 -0.00008 0.00010 -0.00002 -0.00008 0.00002 0.00012 0.00002 -0.00008 -0.00001 -0.00008 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00005 0.00005 -0.00002 -0.00004 -0.00006 -0.00008 0.00012 -0.00004 0.00016 0.00000 0.00011 0.00006 -0.00016 0.00000 0.00003 0.00005 -0.00010 0.00010 -0.00002 -0.00002 0.00009 -0.00011 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00101 0.00006 -0.00011 0.00017 0.00031 0.00029 0.00047 0.00021 0.00004 0.00023 0.00037 -0.00014 0.00006 0.00000 0.00008 0.00003 0.00003 -0.00013 0.00006 -0.00002 0.00005 0.00022 0.00001 0.00006 0.00001 0.00003 0.00014 -0.00005 0.00015 0.00033 -0.00005 0.00015 -0.00008 -0.00020 -0.00018 -0.00007 -0.00006 0.00003 0.00003 0.00004 0.00000 -0.00004 0.00012 -0.00036 0.00024 0.00014 -0.00020 0.00013 -0.00001 -0.00016 0.00017 -0.00001 -0.00018 0.00018 0.00004 0.00029 -0.00033 0.00004 -0.00007 0.00003 0.00024 -0.00015 -0.00009 -0.00030 0.00051 -0.00021 0.00027 -0.00018 -0.00008 0.00013 0.00021 0.00015 0.00009 -0.00064 0.00009 -0.00023 -0.00013 0.00031 0.00001 -0.00031 -0.00138 -0.00124 0.00010 0.00024 0.00043 -0.00030 -0.00081 -0.00154 0.00130 -0.00101 0.00251 0.00020 0.00117 0.00068 -0.00227 0.00009 -0.00033 0.00054 -0.00091 0.00090 -0.00040 -0.00011 0.00074 -0.00106 0.00018 0.00005 0.00004 -0.00009 -0.00030 -0.00057 -0.00015 -0.00043 0.00028 0.00067 -0.00042 -0.00003 0.00061 0.00031 0.00010 -0.00020 0.00006 -0.00021 0.00019 -0.00009 0.00017 0.00008 0.00045 0.00036 0.00004 -0.00005 0.00033 0.00023 -0.00015 -0.00006 -0.00007 0.00002 -0.00044 -0.00049 -0.00049 -0.00040 -0.00033 -0.00034 -0.00078 -0.00002 0.00016 -0.00041 -0.00034 0.00027 0.00002 -0.00019 -0.00009 0.00062 0.00001 0.00029 0.00009 0.00025 0.00005 0.00007 0.00006 -0.00010 0.00003 0.00000 -0.00014 0.00036 -0.00014 0.00059 -0.00011 -0.00022 0.00032 0.00026 -0.00021 0.00014 0.00026 0.00006 -0.00032 0.00005 -0.00023 0.00018 0.00007 -0.00001 -0.00005 -0.00040 0.00072 -0.00029 0.00008 0.00045 -0.00052 0.00030 0.00084 -0.00112 0.00016 -0.00109 0.00092 0.00005 -0.00049 0.00044 -0.00016 0.00044 -0.00027 0.00056 -0.00031 -0.00025 0.00020 0.00008 -0.00027 0.00004 0.00052 0.00002 -0.00070 0.00075 -0.00069 0.00047 -0.00005 -0.00056 -0.00006 0.00045 0.00233 0.00173 0.00157 0.00097 -0.00086 -0.00004 -0.00022 0.00060 0.00078 0.00000 0.00016 -0.00062 0.00122 0.00048 -0.00085 -0.00002 0.00149 0.00052 -0.00144 0.00159 -0.00006 -0.00063 0.00155 -0.00147 -0.00084 -0.00139 -0.00024 -0.00079 0.00109 0.00221 0.00048 0.00161 -0.00115 -0.00057 -0.00037 0.00021 0.00003 0.00060 -0.00073 -0.00016 -0.00040 -0.00016 0.00016 0.00040 -0.00009 -0.00029 -0.00125 -0.00145 0.00024 0.00078 -0.00002 0.00052 -0.00005 -0.00054 0.00014 -0.00035 -0.00144 -0.00042 -0.00060 -0.00023 -0.00002 -0.00005 -0.00031 0.00019 0.00020 -0.00017 0.00004 0.00013 0.00009 -0.00018 -0.00001 0.00064 0.00004 0.00016 0.00015 0.00023 0.00010 0.00028 0.00007 -0.00004 0.00004 0.00003 0.00000 0.00031 0.00000 0.00092 -0.00016 -0.00007 0.00024 0.00006 -0.00039 0.00006 0.00019 0.00010 -0.00029 0.00009 -0.00023 0.00014 0.00019 -0.00037 0.00019 -0.00026 0.00053 -0.00016 0.00007 0.00029 -0.00035 0.00029 0.00066 -0.00094 0.00021 -0.00080 0.00060 0.00009 -0.00056 0.00048 0.00007 0.00029 -0.00036 0.00026 0.00020 -0.00046 0.00046 -0.00010 -0.00035 0.00017 0.00073 0.00017 -0.00061 0.00011 -0.00059 0.00024 -0.00018 -0.00025 -0.00005 0.00014 0.00095 0.00049 0.00167 0.00121 -0.00043 -0.00034 -0.00103 -0.00095 0.00207 -0.00101 0.00266 -0.00042 0.00239 0.00116 -0.00312 0.00007 0.00116 0.00106 -0.00235 0.00249 -0.00046 -0.00074 0.00228 -0.00253 -0.00066 -0.00134 -0.00020 -0.00088 0.00079 0.00164 0.00033 0.00118 -0.00088 0.00009 -0.00080 0.00017 0.00064 0.00092 -0.00064 -0.00036 -0.00033 -0.00037 0.00035 0.00032 0.00007 -0.00021 -0.00080 -0.00109 0.00028 0.00073 0.00031 0.00075 -0.00020 -0.00061 0.00007 -0.00033 3.42099 2.64285 2.77171 2.72016 2.65213 2.66731 2.65123 2.53599 2.56643 2.57429 2.53728 2.59751 2.66967 2.68144 2.72463 2.66749 2.05499 2.66602 2.06952 2.65118 2.06405 2.67876 2.06617 2.68111 2.06674 2.06443 2.09228 2.07747 2.09213 2.05467 2.23816 2.20239 1.84250 1.81552 1.97381 2.06716 2.08830 2.10211 2.09276 2.25241 1.83836 2.19241 1.93465 2.34585 2.00269 1.99369 2.12052 2.16841 2.10235 2.10155 2.07899 2.09039 2.09325 2.09933 2.08659 2.07955 2.11690 2.10194 2.11127 2.06997 2.17722 2.01384 2.09210 2.06227 2.10168 2.11923 2.21106 2.04303 2.02909 1.94162 1.83344 1.94114 1.91488 1.91621 1.91494 0.00204 -3.13222 -1.07048 -3.14116 1.07153 -2.59440 0.55373 0.52689 -2.60816 -0.02235 3.11450 3.13625 -0.01008 -3.11639 0.06000 0.00865 -3.09815 -0.00382 3.14049 -0.00300 3.10270 3.13186 -0.00411 0.00318 -3.13896 3.14039 -0.00171 -0.00042 -3.14147 -3.11156 0.05674 0.02352 -3.09136 3.12360 -0.04040 -0.01144 3.10775 0.00899 -3.13474 -3.13713 0.00232 -0.00248 3.13964 -3.14128 0.00084 -0.01734 -3.14038 3.09788 -0.02516 -0.00661 3.13779 -3.12572 0.01868 -3.13469 -0.00074 -0.01206 3.12188 -3.13582 0.01273 0.00303 -3.13161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000343 0.000078 0.005415 0.001335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.746739e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 14 14 17 18 18 18 16 15 18 7 8 10 9 10 8 17 16 17 11 12 9 16 19 13 20 14 21 15 22 15 23 24 25 26 27 1.8111 1.3988 1.467 1.4396 1.4035 1.4115 1.4031 1.3419 1.358 1.3623 1.3427 1.3745 1.4127 1.4191 1.4418 1.4112 1.0874 1.4107 1.0951 1.4028 1.0922 1.4174 1.0933 1.4188 1.0936 1.0924 1.1072 1.0992 1.1071 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 15 7 7 8 9 8 16 3 3 11 3 3 5 4 4 8 3 3 4 7 7 13 7 7 14 11 11 15 12 12 15 2 2 13 1 1 6 5 5 6 2 2 2 25 25 26 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 10 10 10 17 17 11 12 12 5 9 9 8 16 16 4 19 19 13 20 20 14 21 21 15 22 22 15 23 23 13 14 14 6 9 9 6 24 24 25 26 27 26 27 27 117.6714 128.2459 126.192 105.5538 104.0185 113.1136 118.4359 119.6395 120.4366 119.9227 129.0484 105.3435 125.6075 110.8364 134.4286 114.7347 114.2448 121.4664 124.2501 120.4516 120.3932 119.1369 119.7537 119.8965 120.3363 119.541 119.1952 121.255 120.4273 120.9993 118.5732 124.7414 115.3677 119.8894 118.1446 120.4059 121.4495 126.6581 117.063 116.2783 111.2367 105.0063 111.2093 109.7494 109.7843 109.7518 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 18 18 15 15 15 8 8 10 10 7 7 10 10 7 7 8 8 10 10 9 9 17 17 8 8 17 17 16 16 3 3 12 12 3 3 11 11 3 3 5 5 4 4 8 8 7 7 20 20 7 7 21 21 11 11 22 22 12 12 23 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 18 18 18 7 7 7 7 8 8 8 8 10 10 10 10 9 9 10 10 8 8 17 17 16 16 17 17 11 11 11 11 12 12 12 12 9 9 9 9 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 13 14 25 26 27 11 12 11 12 5 9 5 9 4 19 4 19 8 16 3 19 3 9 6 24 1 9 5 24 13 20 13 20 14 21 14 21 4 16 4 16 1 6 1 6 15 22 15 22 15 23 15 23 2 14 2 14 2 13 2 0.1026 -179.4524 -61.3197 -179.9724 61.3863 -148.7026 31.6985 30.0926 -149.5062 -1.2561 178.4675 179.7532 -0.5233 -178.6748 3.4954 0.3431 -177.4867 -0.3558 179.8706 0.0071 177.7677 179.3757 -0.2963 0.3171 -179.9919 179.9575 -0.056 -0.1549 -179.848 -178.2418 3.328 1.3591 -177.0711 178.9236 -2.4087 -0.6741 177.9936 0.5653 -179.6127 -179.6988 0.1232 -0.1784 179.8354 -179.9455 0.0684 -0.9747 -179.9093 177.4751 -1.4595 -0.3829 179.7945 -179.0447 1.1327 -179.6207 -0.0844 -0.7086 178.8277 -179.6574 0.7643 0.1695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 251.60759999999988 AuxInfo=1/0/N:18,11,12,13,14,17,10,7,15,9,16,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:27ClONN2N2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s7;s7;s11;s12;s2s13s14;s1s6s9;s5s6;s2;s10;s11;s12;s13;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.333012 0.000000 4.850986 5.533848 0.000000 3.198464 7.658140 2.229293 0.000000 4.519525 6.453629 2.429089 3.567773 0.000000 2.648572 8.859257 4.020221 3.698766 2.440520 0.000000 6.221714 4.141465 1.392383 3.564959 3.021481 5.106647 0.000000 3.935181 6.447764 1.365817 2.269316 1.341471 2.677004 2.467845 0.000000 2.674373 7.663485 2.185584 1.372314 2.443243 2.367329 3.547595 1.385780 0.000000 4.461029 6.434408 1.369688 1.316734 3.509809 4.436846 2.460568 2.200352 2.131476 0.000000 7.149094 3.658777 2.405605 4.214165 4.312580 6.305543 1.390102 3.653571 4.531968 2.947782 0.000000 6.862033 3.658657 2.405531 4.591958 2.937939 5.289067 1.390089 2.964288 4.257739 3.650789 2.415904 0.000000 8.492501 2.386904 3.679198 5.596414 5.257436 7.449921 2.407766 4.836168 5.845434 4.322343 1.394952 2.789662 0.000000 8.252338 2.386782 3.679226 5.886219 4.204026 6.611790 2.407861 4.339045 5.635534 4.829320 2.789815 1.394976 2.415955 0.000000 8.978689 1.361215 4.172633 6.305803 5.213222 7.581431 2.780250 5.111475 6.307012 5.098869 2.416073 2.415923 1.394894 1.394763 0.000000 1.687924 8.813988 3.489544 2.528556 2.831603 1.354793 4.784738 2.366228 1.391267 3.507417 5.848464 5.287038 7.123797 6.670616 7.476202 0.000000 3.887665 7.770066 3.538188 4.006199 1.350865 1.354986 4.335196 2.211667 2.657155 4.351443 5.605649 4.259789 6.596782 5.499089 6.551713 2.316690 0.000000 11.148030 1.426638 6.312216 8.295994 7.530599 9.880328 4.956227 7.365975 8.482531 7.016274 4.103268 4.793121 2.708560 3.670680 2.378157 9.710085 8.865382 0.000000 5.316251 6.327096 2.165163 2.123391 4.507394 5.512082 2.795349 3.238460 3.181137 1.082261 2.798234 4.082501 4.094998 5.060311 5.065253 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159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72178 -18.80743 -14.08858 -14.02751 -14.02162 -14.01307 -10.01066 -9.99169 -9.98421 -9.97890 -9.97714 -9.96299 -9.96059 -9.95595 -9.92804 -9.92033 -9.92014 -9.91719 -9.20314 -7.02852 -7.01570 -7.01351 -1.00833 -1.00707 -0.93675 -0.88408 -0.85669 -0.80735 -0.80028 -0.73458 -0.71518 -0.70762 -0.66723 -0.63433 -0.61917 -0.60372 -0.57313 -0.54630 -0.53310 -0.50638 -0.50304 -0.48336 -0.46821 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1.17432 0.81402 0.75506 0.52916 0.94493 0.90956 0.78967 0.06058 0.11748 0.22143 1.17426 0.81407 0.74628 0.52679 0.93515 0.90695 0.82360 0.07813 0.12172 0.25902 1.17430 0.81407 0.74854 0.54669 0.91890 0.92146 0.80970 0.04715 0.17438 0.22031 1.17439 0.81398 0.78005 0.26113 0.79189 0.93870 0.84027 -0.05276 -0.04936 0.14293 1.17430 0.81399 0.75910 0.62683 0.88560 0.90484 0.81077 0.08889 0.05367 0.22682 1.17441 0.81416 0.78421 0.46602 0.84467 0.97444 0.76360 0.20886 0.16426 0.20087 1.17427 0.81430 0.74868 0.68145 0.86914 0.85742 0.94280 0.17150 0.13948 0.16600 0.51398 0.20636 0.51936 0.23508 0.51240 0.20069 0.51906 0.22352 0.51418 0.22488 0.51920 0.22262 0.51649 0.25868 0.51573 0.22869 0.51634 0.25794 -6.3895 1.7381 -0.3524 6.6311 -110.7828 -108.5213 -110.2803 -11.1302 4.4719 -3.6381 -0.9213 1.3402 -0.4189 -11.1302 4.4719 -3.6381 -287.4809 -27.6772 1.3047 -51.7225 41.8445 -23.9324 -24.5951 -7.1257 1.6772 4.0485 -7054.4977 -946.0012 -183.7173 -173.6204 153.5514 -120.4529 -2.9353 -10.5057 5.7603 -1497.2046 -1286.3046 -198.0543 -25.8447 -15.6357 -18.7065 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 0 251.60759999999988 AuxInfo=1/0/N:18,11,12,13,14,17,10,7,15,9,16,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:27ClONN2N2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s7;s7;s11;s12;s2s13s14;s1s6s9;s5s6;s2;s10;s11;s12;s13;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.669994 0.000000 5.060518 5.660145 0.000000 3.357117 7.856892 2.312697 0.000000 4.638903 6.676296 2.493023 3.646351 0.000000 2.716011 9.082413 4.100181 3.766189 2.445627 0.000000 6.479645 4.220988 1.439565 3.687771 3.151114 5.241933 0.000000 4.103317 6.616743 1.403460 2.342402 1.357990 2.719995 2.558011 0.000000 2.803340 7.873803 2.262612 1.403137 2.490574 2.402396 3.676405 1.441819 0.000000 4.636045 6.597640 1.411507 1.341888 3.575705 4.497641 2.542521 2.241523 2.163710 0.000000 7.403930 3.757288 2.465656 4.328967 4.455921 6.442872 1.412681 3.751971 4.656274 3.035751 0.000000 7.165607 3.682797 2.481085 4.756079 3.122610 5.481271 1.419052 3.095348 4.435996 3.761397 2.451399 0.000000 8.773483 2.495033 3.761566 5.727199 5.450752 7.629305 2.450674 4.967722 5.998897 4.421952 1.410712 2.835692 0.000000 8.562510 2.381178 3.760005 6.047969 4.411210 6.822532 2.440793 4.478586 5.818124 4.940536 2.819969 1.402825 2.454847 0.000000 9.288491 1.398761 4.264985 6.462222 5.432171 7.793670 2.825631 5.261092 6.488482 5.213452 2.443529 2.448857 1.417393 1.418802 0.000000 1.811074 9.019465 3.566760 2.594738 2.828551 1.342654 4.911189 2.402740 1.411233 3.565372 5.976465 5.460737 7.282476 6.853211 7.660909 0.000000 4.000237 8.001205 3.633256 4.112471 1.362347 1.374474 4.482671 2.269939 2.733456 4.443617 5.762692 4.457682 6.799844 5.720040 6.781822 2.334398 0.000000 11.587286 1.467041 6.542029 8.598470 7.838249 10.191312 5.131918 7.632208 8.791312 7.288521 4.300688 4.899610 2.890923 3.726596 2.452484 10.013894 9.180439 0.000000 5.504739 6.457290 2.185702 2.150735 4.573880 5.579371 2.839585 3.277547 3.219957 1.087428 2.858981 4.147652 4.156258 5.123947 5.133155 4.601246 5.513261 6.967372 0.000000 7.209748 4.652929 2.696865 4.024478 4.923855 6.618432 2.181779 4.005690 4.613424 2.773817 1.095065 3.446538 2.166476 3.914418 3.431654 5.971085 6.133155 4.951954 2.359635 0.000000 6.758049 4.550539 2.709125 4.791165 2.505632 4.835456 2.179824 2.828673 4.198556 4.042278 3.439725 1.092196 3.927717 2.169912 3.440406 5.008253 3.729031 5.861020 4.633829 4.348222 0.000000 9.533967 2.790091 4.629720 6.391964 6.449437 8.554194 3.434270 5.888602 6.812239 5.080507 2.165685 3.928857 1.093335 3.454106 2.193738 8.129228 7.781876 2.591453 4.635592 2.477331 5.020774 0.000000 9.226859 2.559193 4.655219 6.927324 4.875899 7.285793 3.440493 5.180775 6.563894 5.893238 3.913364 2.178141 3.435976 1.093649 2.166411 7.476877 6.087615 4.023310 6.137118 5.007629 2.517798 4.347832 0.000000 4.815608 8.347227 4.560630 5.204282 2.098485 2.100508 5.216771 3.265005 3.825284 5.484653 6.510243 4.948071 7.417711 6.076292 7.230523 3.302091 1.092434 9.592043 6.539514 6.976872 4.110277 8.423666 6.272284 0.000000 11.571332 2.134190 6.534415 8.438793 8.114125 10.391449 5.185206 7.741417 8.791851 7.101135 4.227693 5.132930 2.877377 4.098747 2.776902 10.084818 9.474884 1.107184 6.634843 4.754313 6.136605 2.389715 4.525403 9.984289 0.000000 12.578923 2.048289 7.535861 9.638714 8.679946 11.075164 6.107588 8.572459 9.778693 8.335078 5.365163 5.716029 3.961665 4.429094 3.325378 10.968557 10.004631 1.099189 8.034039 6.047367 6.598714 3.685181 4.484365 10.339041 1.804589 0.000000 11.501670 2.133790 6.544118 8.543367 7.841264 10.144395 5.186937 7.618083 8.743558 7.259380 4.225578 5.130745 2.879258 4.093144 2.776917 9.954346 9.161108 1.107104 6.948102 4.737242 6.127243 2.384837 4.515530 9.582947 1.811444 1.804549 0.000000 1.3547034 0.1549730 0.1408996 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= 193 193 193 193 193 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43769 LenC2= 7274 LenP2D= 24034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.80D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 193 193 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1215.63834126559 -1215.64861607522 -0.010274809631 -1215.80583134632 -0.157215271103 -1215.82678196214 -0.020950615822 -1215.85356568469 -0.026783722548 -1215.85642763498 -0.002861950290 -1215.85665280676 -0.000225171779 -1215.85668860642 -0.000035799663 -1215.85669391178 -0.000005305358 -1215.85672096450 -0.000027052722 -1215.85672119586 -0.000000231362 -1215.85672117984 0.000000016018 -1215.85672136314 -0.000000183300 -1215.85672137451 -0.000000011360 -1215.85672137523 -0.000000000720 -1215.85672137528 -0.000000000057 -1215.85672137531 -0.000000000026 -1215.85672138 17 1.212651714138e+03 -5.493064390250e+03 1.745037587708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.51383579e+00 6.83826749e-01 -1.38653493e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.048089202 0.024395456 0.001866651 -0.015206168 -0.028246959 0.009866645 -0.016487195 0.000129304 0.001026444 0.025548715 0.030561194 0.003017814 0.000872934 -0.009693994 -0.001366652 0.013882553 0.008966085 0.001088032 -0.003669373 -0.000177127 -0.001448963 -0.018480977 -0.019448935 -0.000538059 0.026497403 0.011591866 0.000118498 -0.005181018 0.022881031 0.002446268 -0.007712023 0.006663592 -0.004707885 -0.012185398 -0.017087982 0.011428683 0.010874256 0.018840109 -0.005025139 0.001584246 -0.011621749 0.004825842 -0.000294031 0.010821693 -0.005550662 -0.028333638 -0.032459193 -0.003610490 -0.001576262 -0.022048777 -0.003325706 -0.020883664 0.001520427 -0.002845900 -0.002843962 0.001418855 0.001172709 0.004417545 0.003825930 -0.002234997 0.006783265 -0.000149080 -0.002335629 -0.006128158 0.000376199 -0.000787489 -0.003593166 -0.003699427 0.001256491 0.001328023 -0.006451811 -0.000948898 0.002378698 0.008748151 0.000996598 -0.002765939 -0.005325707 0.001899304 0.003084132 0.005670850 -0.006283510 0.048089202 0.012738019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1215.88223381094 -1215.88229799435 -0.000064183414 -1215.88229626153 0.000001732825 -1215.88229892199 -0.000002660458 -1215.88229897506 -0.000000053071 -1215.88229904618 -0.000000071126 -1215.88229904724 -0.000000001060 -1215.88229904746 -0.000000000221 -1215.88229904752 -0.000000000050 -1215.88229904751 0.000000000009 -1215.88229905 10 1.211174488268e+03 -5.424338876950e+03 1.711648176257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709937 -18.811591 -14.098212 -14.035177 -14.028879 -14.025807 -10.018404 -10.004994 -9.993586 -9.987512 -9.986626 -9.974990 -9.970054 -9.966669 -9.938081 -9.932011 -9.929633 -9.925023 -9.188734 -7.014668 -7.001352 -6.999730 -0.987809 -0.983315 -0.929769 -0.870525 -0.845420 -0.795129 -0.778926 -0.726815 -0.709667 -0.705301 -0.660432 -0.628400 -0.618763 -0.598905 -0.572794 -0.544788 -0.528749 -0.500704 -0.496976 -0.476342 -0.457984 -0.441849 -0.434212 -0.429695 -0.425420 -0.416619 -0.403001 -0.393439 -0.390579 -0.382967 -0.379311 -0.358515 -0.340020 -0.339221 -0.312518 -0.299376 -0.282068 -0.279553 -0.272336 -0.267928 -0.252911 -0.250841 -0.242402 -0.224253 -0.208722 -0.099388 -0.076625 -0.063059 -0.050025 -0.020945 -0.016470 0.027000 0.064562 0.067894 0.074715 0.081586 0.084091 0.107544 0.118446 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-0.09633 -0.18372 0.97571 0.15592 -0.02748 0.33428 -1.10185 -0.72320 0.29134 -0.43031 0.00672 -0.13343 -0.02290 0.08109 0.24014 0.52669 0.87401 -1.72561 0.10893 -0.68327 -0.48546 -0.02405 0.14636 0.02602 -0.07040 0.09246 -0.04825 0.08523 -0.27338 -0.05604 0.02222 0.05615 -0.09085 0.07081 0.40988 0.00001 -0.00080 0.00084 -0.00003 -0.00063 0.00033 -0.00856 0.00179 -0.17896 0.00545 0.00927 0.02159 -0.00521 -0.00013 -0.01849 -0.01122 -0.00022 0.00009 0.00018 -0.00097 0.04840 0.00002 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74386 1.22398 0.97510 1.00954 1.09884 0.90575 1.78688 1.79866 1.80143 0.22847 0.22732 0.22769 0.72207 0.87453 0.90313 0.64554 0.85385 0.95039 1.13233 0.85935 0.94617 0.90159 0.97215 1.17837 1.27804 0.17031 0.36976 0.45060 1.15920 0.83097 0.82949 0.73272 0.98673 0.98735 1.11526 0.11429 0.08513 0.41989 1.15987 0.83018 0.89614 0.77591 0.98782 1.03083 0.87350 0.01876 0.16753 0.27839 1.15976 0.83029 0.88984 0.73888 1.08763 0.98074 0.86079 0.14264 0.03622 0.28587 1.15973 0.83036 0.88809 0.72331 1.10068 0.97405 0.86252 0.16414 -0.05147 0.28538 1.17431 0.81416 0.75867 0.32516 0.78749 0.93761 0.86915 -0.09215 -0.15692 0.12426 1.17428 0.81407 0.76868 0.27062 0.86160 0.89157 0.83787 0.07842 -0.00499 0.20351 1.17427 0.81398 0.75993 0.34332 0.91685 0.86088 0.84535 -0.15363 0.08884 0.22058 1.17443 0.81414 0.78264 0.44735 0.89005 0.86537 0.80769 0.11533 0.12147 0.20601 1.17435 0.81404 0.74828 0.57128 0.91659 0.90783 0.80030 0.05752 0.16967 0.21564 1.17437 0.81405 0.75457 0.54846 0.93943 0.90129 0.78013 0.07083 0.11837 0.21984 1.17431 0.81413 0.74541 0.53827 0.92285 0.89514 0.82130 0.07116 0.11298 0.25500 1.17434 0.81409 0.75001 0.55957 0.91242 0.91443 0.80051 0.04105 0.16272 0.22271 1.17448 0.81403 0.77779 0.31563 0.77491 0.92484 0.82799 -0.05273 -0.04177 0.15359 1.17444 0.81404 0.74999 0.68441 0.84171 0.88893 0.79849 0.07353 0.06047 0.22202 1.17446 0.81420 0.78438 0.47701 0.82830 0.96566 0.76308 0.19398 0.15384 0.20327 1.17435 0.81431 0.74867 0.69006 0.83344 0.86559 0.93621 0.15183 0.15079 0.17201 0.51123 0.21184 0.51477 0.24252 0.50923 0.20513 0.51466 0.23732 0.51016 0.23073 0.51339 0.22961 0.51150 0.26476 0.51244 0.23627 0.51142 0.26422 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 Cl O N N N N C C C C C C C C C C C C H H H H H H H H H 0.022974 -0.258679 -0.261041 -0.018937 -0.012648 0.063221 0.458255 0.104370 0.129631 -0.224463 -0.375511 -0.321348 -0.350533 -0.351852 0.331249 -0.308027 -0.358190 -0.537278 0.276932 0.242716 0.285641 0.248020 0.259110 0.257003 0.223740 0.251286 0.224357 0.00000 -2.90965280e+00 5.30084615e-01 -1.94121058e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3956 1.3473 -0.4934 7.5335 -113.0963 -107.9248 -111.4362 -12.7435 4.5154 -3.4795 -2.2772 2.8943 -0.6170 -12.7435 4.5154 -3.4795 -360.3181 -32.5189 -0.0147 -55.4995 30.8282 -26.1541 -29.8263 -7.4638 0.4267 5.0229 -7602.4517 -964.8854 -188.0445 -197.5073 155.4346 -131.3869 -2.2326 -13.6745 4.7731 -1583.7669 -1388.0692 -203.2382 -28.7717 -17.9468 -19.7244 0 -1215.882299 4.677E-9 1.6E-4 -1.6930544,2.1518126,-0.4587582,-9.4745044,3.3570683,-2.5868903 C01 [X(C12H9Cl1N4O1)] -2.9096528 0.5300846 -0.1941211 @ -0.000207448 -0.000119355 0.000008044 0.000099780 0.000279585 -0.000110637 0.000023051 -0.000002278 -0.000230268 0.000246192 -0.000092710 -0.000374554 0.000040445 -0.000226000 -0.000143249 0.000097461 0.000154861 -0.000101978 0.000108984 -0.000023295 0.000027156 -0.000050910 -0.000052561 0.000024207 -0.000321615 0.000340924 0.000180551 -0.000246680 -0.000027909 0.000477097 0.000033936 -0.000037418 -0.000060346 0.000145321 0.000194731 -0.000114649 -0.000040882 0.000009389 0.000002822 -0.000124867 0.000002295 0.000029086 -0.000248353 -0.000248615 0.000051999 0.000595235 -0.000123710 -0.000039629 -0.000254373 0.000043514 0.000358267 0.000230960 -0.000197130 0.000101175 0.000027942 0.000048210 -0.000009329 -0.000018270 0.000084097 0.000001095 -0.000054104 -0.000082730 0.000080890 0.000058409 0.000088872 -0.000013428 0.000059959 -0.000045281 0.000006614 0.000024339 -0.000001081 -0.000117902 -0.000044868 0.000008331 0.000014715 -0.000139840 0.000028277 -0.000025224 -0.000039801 -0.000003011 -0.000022524 251.60759999999988 AuxInfo=1/0/N:18,11,12,13,14,17,10,7,15,9,16,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:27ClONN2N2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s7;s7;s11;s12;s2s13s14;s1s6s9;s5s6;s2;s10;s11;s12;s13;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000096786 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H9ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.60759999999988 0 1 AuxInfo=1/0/N:18,11,12,13,14,17,10,7,15,9,16,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:27ClONN2N2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s7;s7;s11;s12;s2s13s14;s1s6s9;s5s6;s2;s10;s11;s12;s13;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23270.inp" -scrdir="/scratch/" chk=000096786-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 000096786 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 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000630 0.000163 0.030015 0.008579 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.827486e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1285.6338829080 206 480 206 67 67 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 27 27 27 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 0 251.60759999999988 AuxInfo=1/0/N:18,11,12,13,14,17,10,7,15,9,16,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:27ClONN2N2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s7;s7;s11;s12;s2s13s14;s1s6s9;s5s6;s2;s10;s11;s12;s13;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.669995 0.000000 5.060518 5.660146 0.000000 3.357116 7.856893 2.312698 0.000000 4.638903 6.676297 2.493023 3.646351 0.000000 2.716011 9.082413 4.100181 3.766189 2.445627 0.000000 6.479644 4.220989 1.439565 3.687771 3.151114 5.241933 0.000000 4.103318 6.616743 1.403459 2.342403 1.357990 2.719996 2.558011 0.000000 2.803340 7.873804 2.262612 1.403137 2.490574 2.402396 3.676405 1.441819 0.000000 4.636045 6.597640 1.411507 1.341888 3.575705 4.497642 2.542520 2.241523 2.163710 0.000000 7.403931 3.757288 2.465656 4.328968 4.455921 6.442873 1.412680 3.751971 4.656274 3.035751 0.000000 7.165607 3.682798 2.481085 4.756079 3.122610 5.481271 1.419053 3.095347 4.435996 3.761397 2.451399 0.000000 8.773483 2.495033 3.761566 5.727200 5.450753 7.629305 2.450674 4.967722 5.998897 4.421952 1.410712 2.835693 0.000000 8.562510 2.381178 3.760005 6.047970 4.411211 6.822532 2.440794 4.478586 5.818124 4.940536 2.819969 1.402825 2.454847 0.000000 9.288492 1.398761 4.264985 6.462223 5.432172 7.793671 2.825632 5.261091 6.488483 5.213452 2.443529 2.448857 1.417393 1.418802 0.000000 1.811074 9.019465 3.566760 2.594738 2.828551 1.342655 4.911189 2.402740 1.411233 3.565372 5.976466 5.460737 7.282476 6.853211 7.660910 0.000000 4.000237 8.001205 3.633256 4.112471 1.362347 1.374475 4.482671 2.269940 2.733456 4.443617 5.762692 4.457681 6.799844 5.720040 6.781822 2.334398 0.000000 11.587285 1.467040 6.542028 8.598470 7.838249 10.191312 5.131917 7.632207 8.791311 7.288520 4.300687 4.899609 2.890922 3.726596 2.452483 10.013893 9.180439 0.000000 5.504739 6.457291 2.185702 2.150736 4.573880 5.579371 2.839584 3.277547 3.219958 1.087428 2.858980 4.147652 4.156258 5.123947 5.133155 4.601247 5.513261 6.967371 0.000000 7.209748 4.652929 2.696864 4.024478 4.923855 6.618432 2.181779 4.005690 4.613424 2.773816 1.095065 3.446538 2.166476 3.914418 3.431655 5.971085 6.133155 4.951953 2.359635 0.000000 6.758049 4.550539 2.709125 4.791165 2.505631 4.835456 2.179825 2.828672 4.198555 4.042278 3.439725 1.092196 3.927717 2.169912 3.440407 5.008253 3.729031 5.861020 4.633829 4.348221 0.000000 9.533967 2.790092 4.629720 6.391964 6.449437 8.554194 3.434270 5.888601 6.812239 5.080507 2.165685 3.928857 1.093335 3.454106 2.193739 8.129228 7.781876 2.591453 4.635592 2.477331 5.020774 0.000000 9.226860 2.559194 4.655219 6.927325 4.875900 7.285793 3.440494 5.180775 6.563895 5.893238 3.913364 2.178141 3.435976 1.093649 2.166411 7.476878 6.087615 4.023310 6.137118 5.007629 2.517799 4.347833 0.000000 4.815609 8.347227 4.560630 5.204282 2.098485 2.100509 5.216771 3.265005 3.825283 5.484653 6.510243 4.948071 7.417711 6.076292 7.230523 3.302091 1.092434 9.592042 6.539514 6.976872 4.110277 8.423665 6.272284 0.000000 11.571331 2.134190 6.534414 8.438794 8.114124 10.391449 5.185206 7.741417 8.791851 7.101134 4.227692 5.132930 2.877377 4.098747 2.776902 10.084818 9.474883 1.107184 6.634842 4.754312 6.136605 2.389715 4.525403 9.984288 0.000000 12.578923 2.048288 7.535861 9.638714 8.679946 11.075164 6.107588 8.572459 9.778693 8.335078 5.365163 5.716029 3.961664 4.429093 3.325377 10.968557 10.004631 1.099189 8.034038 6.047367 6.598714 3.685181 4.484364 10.339040 1.804590 0.000000 11.501670 2.133790 6.544117 8.543367 7.841264 10.144395 5.186937 7.618083 8.743558 7.259380 4.225577 5.130746 2.879258 4.093144 2.776916 9.954346 9.161107 1.107104 6.948101 4.737241 6.127243 2.384837 4.515531 9.582947 1.811444 1.804550 0.000000 C12H9ClN4O 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 0 251.60759999999988 AuxInfo=1/0/N:18,11,12,13,14,17,10,7,15,9,16,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:27ClONN2N2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s7;s7;s11;s12;s2s13s14;s1s6s9;s5s6;s2;s10;s11;s12;s13;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3547033 0.1549730 0.1408996 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43769 LenC2= 7274 LenP2D= 24034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.80D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 193 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1215.68190849983 -1215.65427410284 0.027634396991 -1215.82706036555 -0.172786262715 -1215.84206563732 -0.015005271764 -1215.87707193161 -0.035006294298 -1215.88186961139 -0.004797679778 -1215.88221567357 -0.000346062176 -1215.88226669621 -0.000051022642 -1215.88227659662 -0.000009900411 -1215.88230880903 -0.000032212410 -1215.88230870806 0.000000100970 -1215.88230901140 -0.000000303336 -1215.88230910406 -0.000000092668 -1215.88230912905 -0.000000024990 -1215.88230912981 -0.000000000756 -1215.88230912991 -0.000000000094 -1215.88230912994 -0.000000000039 -1215.88230913 17 1.211174475139e+03 -5.424338794119e+03 1.711648126941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746206. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.11D-14 1.19D-09 XBig12= 6.80D+02 1.43D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.11D-14 1.19D-09 XBig12= 2.12D+02 2.67D+00. 81 vectors produced by pass 2 Test12= 1.11D-14 1.19D-09 XBig12= 1.39D+00 1.63D-01. 81 vectors produced by pass 3 Test12= 1.11D-14 1.19D-09 XBig12= 2.04D-03 5.53D-03. 69 vectors produced by pass 4 Test12= 1.11D-14 1.19D-09 XBig12= 5.03D-07 5.74D-05. 18 vectors produced by pass 5 Test12= 1.11D-14 1.19D-09 XBig12= 4.24D-11 7.98D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.19D-09 XBig12= 9.14D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 414 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.665 1.302 164.631 -1.434 -3.268 76.366 527.288 -11.038 377.769 -1.311 -10.765 124.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1591.100S 2017-06-29T00:51:57.000+02:00 -100.70994 -18.81159 -14.09821 -14.03517 -14.02888 -14.02581 -10.01840 -10.00499 -9.99359 -9.98751 -9.98663 -9.97499 -9.97006 -9.96667 -9.93808 -9.93201 -9.92963 -9.92502 -9.18873 -7.01467 -7.00135 -6.99973 -0.98781 -0.98331 -0.92977 -0.87052 -0.84542 -0.79513 -0.77893 -0.72681 -0.70967 -0.70530 -0.66043 -0.62840 -0.61876 -0.59891 -0.57279 -0.54479 -0.52875 -0.50070 -0.49698 -0.47634 -0.45798 -0.44185 -0.43421 -0.42970 -0.42542 -0.41662 -0.40300 -0.39344 -0.39058 -0.38297 -0.37931 -0.35852 -0.34002 -0.33922 -0.31252 -0.29938 -0.28207 -0.27955 -0.27234 -0.26793 -0.25291 -0.25084 -0.24240 -0.22425 -0.20872 -0.09939 -0.07662 -0.06306 -0.05002 -0.02095 -0.01647 0.02700 0.06456 0.06789 0.07472 0.08159 0.08409 0.10754 0.11845 0.12484 0.13111 0.13958 0.14294 0.15047 0.15349 0.16283 0.17554 0.18098 0.18709 0.19818 0.20413 0.21043 0.21746 0.23182 0.23294 0.24540 0.25426 0.26426 0.27110 0.27243 0.27821 0.27960 0.28730 0.29319 0.30633 0.31835 0.32129 0.32570 0.33363 0.33960 0.34594 0.36198 0.36542 0.37393 0.37687 0.38265 0.38906 0.39629 0.40321 0.40437 0.41622 0.42157 0.42803 0.44364 0.44981 0.46188 0.47788 0.48070 0.49190 0.53734 0.54096 0.55918 0.56026 0.57767 0.58720 0.59515 0.60252 0.61773 0.62210 0.63034 0.65567 0.66609 0.67891 0.69959 0.70974 0.71683 0.72853 0.73740 0.76514 0.76867 0.78783 0.81970 0.82722 0.84420 0.85831 0.87911 0.90148 0.91380 0.92158 0.94259 0.96631 0.98095 1.01831 1.02741 1.03352 1.04933 1.05904 1.08351 1.09515 1.11891 1.14141 1.17945 1.19513 1.19933 1.27434 1.32141 1.37330 1.39793 1.42198 1.46418 1.48739 1.77379 5.87215 5.89601 5.90710 8.83245 22.25766 22.34382 22.43935 22.47166 22.49660 22.51309 22.53907 22.55142 22.60152 22.67026 22.69123 22.75459 31.46159 31.48729 31.50144 31.53256 41.54073 217.73673 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 Cl O N N N N C C C C C C C C C C C C H H H H H H H H H 0.022976 -0.258672 -0.261001 -0.018933 -0.012608 0.063217 0.458180 0.104310 0.129615 -0.224450 -0.375472 -0.321318 -0.350505 -0.351856 0.331215 -0.308024 -0.358179 -0.537293 0.276923 0.242705 0.285642 0.248021 0.259113 0.257002 0.223745 0.251287 0.224363 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N N N N C C C C C C C C C C C C 0.022976 -0.258672 -0.261001 -0.018933 -0.012608 0.063217 0.458180 0.104310 0.129615 0.052472 -0.132767 -0.035676 -0.102484 -0.092743 0.331215 -0.308024 -0.101178 0.162102 0.00000 -2.90061811e+00 -5.85988255e-01 1.66926157e-01 2.98664998e+02 1.30199229e+00 1.64630542e+02 -1.43368022e+00 -3.26799307e+00 7.63660070e+01 -4.1964 -1.8444 -0.0018 -0.0018 -0.0006 8.1539 28.9539 39.4516 64.3311 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 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 28.9345 39.4411 64.3279 96.6094 127.1101 173.4145 185.1630 197.5278 227.7109 243.1876 276.8482 293.6760 347.6394 380.3429 395.0306 414.3419 476.1880 514.4493 544.6956 553.0390 557.6902 619.5371 625.5332 639.5080 653.1674 667.1947 722.5940 772.9799 787.8456 801.8349 804.2424 832.6828 842.5789 888.2605 914.2282 931.1946 960.5774 977.0089 985.4478 1009.3339 1108.2808 1111.9401 1114.6176 1148.3532 1158.6943 1168.7752 1185.1472 1230.3427 1239.6519 1271.6974 1301.7575 1308.1716 1313.7615 1366.5449 1383.5142 1398.1513 1433.0000 1435.9883 1447.3869 1468.3995 1472.1894 1496.0569 1508.4171 1558.7838 1587.1959 1627.6765 2964.2715 3053.9429 3133.1957 3145.0251 3167.7485 3171.5460 3185.9663 3190.5677 3241.1295 4.3654 7.0319 5.8788 4.5313 6.4400 6.0373 7.2654 5.0119 1.7570 2.3353 5.1481 5.4461 5.8929 16.8890 6.0534 3.0420 4.1384 2.8331 4.6679 6.2153 6.9962 7.2594 6.9270 5.3861 6.7506 7.2478 3.7084 6.3208 6.6886 6.5991 1.4194 1.5724 1.5649 8.7669 1.4357 1.3688 1.3565 7.9339 8.5357 2.5420 4.4746 1.2662 1.7082 2.6823 1.4200 4.3713 1.2801 2.3253 3.3653 3.0106 4.0541 4.1184 1.4321 5.0400 7.3243 1.8057 2.7234 1.4190 3.6097 1.0504 1.0785 7.4857 2.8393 10.7937 7.6891 6.3429 1.0330 1.1042 1.0995 1.0889 1.0897 1.0951 1.0929 1.0968 1.0983 0.0022 0.0064 0.0143 0.0249 0.0613 0.1070 0.1468 0.1152 0.0537 0.0814 0.2325 0.2767 0.4196 1.4395 0.5566 0.3077 0.5529 0.4418 0.8160 1.1200 1.2820 1.6417 1.5970 1.2978 1.6968 1.9009 1.1408 2.2251 2.4461 2.4998 0.5409 0.6424 0.6546 4.0755 0.7070 0.6993 0.7375 4.4620 4.8838 1.5258 3.2382 0.9224 1.2504 2.0840 1.1232 3.5182 1.0594 2.0738 3.0470 2.8686 4.0476 4.1525 1.4563 5.5453 8.2601 2.0797 3.2950 1.7239 4.4554 1.3344 1.3773 9.8714 3.8063 15.4522 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