Gaussian 09 GINC-KIMIK2025 CBGUSER 000097550 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10449999999997 0 1 AuxInfo=1/0/N:13,12,10,9,8,6,11,7,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;;s4s6;s3s6;s6;s7;s5s9;s10s11;s3;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5281.inp" -scrdir="/scratch/" chk=000097550.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 5 6 6 6 7 8 9 9 10 10 11 12 13 13 13 5 5 4 8 13 7 11 7 8 9 10 14 11 15 12 16 12 17 18 19 20 1.2527 1.2528 1.3473 1.3644 1.4441 1.3448 1.4241 1.4433 1.366 1.3892 1.4069 1.0818 1.4088 1.0812 1.4123 1.0821 1.4305 1.0904 1.0928 1.0928 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 3 1 1 2 7 7 8 4 4 6 3 3 6 6 6 11 7 7 12 5 5 9 10 10 11 3 3 3 18 18 19 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 13 13 7 2 11 11 8 9 9 6 10 10 6 14 14 11 15 15 12 16 16 9 12 12 11 17 17 18 19 20 19 20 20 114.7453 119.3171 125.9376 104.6653 122.3687 118.821 118.8103 107.0644 127.269 125.6666 109.069 130.3719 120.5591 104.456 122.5043 133.0397 110.9363 123.8144 125.2493 113.5479 123.8337 122.6184 118.1228 117.969 123.9082 123.7795 115.8042 120.4163 109.5633 108.3267 108.3184 109.9741 109.9748 110.6425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 4 4 13 13 4 4 4 8 8 8 3 3 1 1 2 2 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 15 15 7 7 16 16 5 5 9 9 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 4 4 8 8 8 8 13 13 13 13 13 13 7 7 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 7 6 14 6 14 18 19 20 18 19 20 6 10 9 12 9 12 4 10 4 10 3 14 3 14 11 15 11 15 12 16 12 16 5 12 5 12 11 17 11 17 10 17 10 17 0.0356 179.9495 -0.0412 179.9794 -179.9485 0.0721 179.9879 -60.0385 60.0184 -0.1086 119.865 -120.0781 -0.015 179.9906 -179.9804 0.0016 0.0031 179.9851 -0.0089 179.9862 179.9955 -0.0095 0.0284 -179.9954 -179.9759 0.0003 -0.0087 180.0 179.9965 0.0052 -179.9845 -0.0004 0.0216 -179.9943 179.9942 0.0134 -0.0147 -179.9955 -0.0175 179.9975 179.9982 0.0132 -179.9814 0.0029 -0.0005 179.9838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3957 LenP2D= 14087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.71D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01109 0.01372 0.01639 0.01707 0.01785 0.01839 0.01908 0.01958 0.01981 0.02048 0.02105 0.02165 0.02219 0.02388 0.07693 0.07725 0.09788 0.11983 0.15632 0.16000 0.16000 0.16049 0.16101 0.16142 0.18546 0.21222 0.23377 0.24800 0.24978 0.25000 0.25172 0.25821 0.32527 0.34023 0.34486 0.34517 0.34675 0.34806 0.35682 0.35800 0.36038 0.39861 0.40061 0.40526 0.41159 0.43438 0.44500 0.45164 0.48424 0.50404 0.51881 0.55728 0.75878 0.82256 RFO step: Lambda=-5.95612139D-06. 1 2 3 0.00167903 0.00000269 0.00000000 0.00000674 0.00000651 0.00000651 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.44492 2.44659 2.63697 2.59705 2.77188 2.60856 2.79543 2.75364 2.68160 2.68076 2.69826 2.05384 2.64510 2.06572 2.63245 2.06665 2.71906 2.06436 2.07952 2.08218 2.08216 1.99550 2.05864 2.22905 1.80041 2.15733 2.05946 2.06639 1.82778 2.10424 2.35117 1.94748 2.22764 2.10806 1.85361 2.13465 2.29493 2.03793 2.15308 2.09218 2.06534 2.09608 2.12176 2.06342 2.06313 2.15663 2.09417 2.12721 2.06181 1.91099 1.91307 1.91295 1.91431 1.91433 1.89814 -0.00012 3.14145 0.00014 -3.14152 -3.14143 0.00010 3.14044 -1.04213 1.03987 -0.00118 2.09944 -2.10175 0.00005 -3.14155 3.14026 -0.00131 0.00133 -3.14024 0.00003 -3.14156 -3.14159 0.00001 -0.00010 3.14157 3.14153 0.00001 0.00001 3.14159 3.14157 -0.00003 -3.14159 0.00001 0.00000 -3.14159 3.14158 -0.00004 0.00000 3.14156 -0.00002 -3.14158 3.14156 0.00001 -3.14157 -0.00001 0.00005 -3.14158 -0.00039 -0.00056 -0.00021 0.00042 -0.00017 -0.00027 -0.00025 0.00015 -0.00017 0.00010 0.00023 0.00010 0.00033 -0.00007 -0.00014 -0.00004 -0.00035 0.00011 0.00009 0.00002 0.00002 0.00019 -0.00009 -0.00010 0.00000 0.00021 -0.00001 -0.00019 0.00021 0.00032 -0.00053 -0.00004 0.00030 -0.00025 -0.00036 0.00025 0.00011 -0.00024 0.00002 0.00022 -0.00014 0.00023 -0.00008 0.00009 0.00004 -0.00014 0.00045 -0.00041 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00013 0.00013 -0.00013 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00021 0.00045 -0.00121 0.00101 0.00028 0.00011 0.00021 0.00033 0.00082 0.00009 0.00024 0.00001 -0.00017 0.00011 -0.00043 0.00016 -0.00052 0.00024 0.00020 0.00012 0.00012 0.00014 0.00054 -0.00068 0.00086 0.00020 -0.00006 -0.00025 0.00048 0.00060 -0.00108 -0.00074 0.00189 -0.00115 -0.00075 0.00001 0.00074 0.00016 -0.00104 0.00088 0.00037 0.00135 -0.00172 0.00027 0.00043 -0.00070 0.00071 -0.00101 0.00030 0.00016 0.00003 0.00004 -0.00004 -0.00004 -0.00015 0.00006 0.00002 -0.00007 -0.00001 -0.00002 0.00004 0.00003 0.00010 -0.00004 -0.00003 0.00004 -0.00010 -0.00003 -0.00003 0.00107 0.00106 -0.00106 -0.00107 -0.00001 -0.00001 -0.00001 0.00000 0.00005 -0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00111 -0.00142 -0.00079 0.00028 -0.00070 -0.00093 -0.00138 -0.00011 -0.00135 -0.00001 0.00003 0.00011 0.00115 -0.00048 0.00065 -0.00042 -0.00060 0.00006 -0.00008 -0.00013 -0.00013 0.00042 -0.00029 -0.00014 -0.00016 0.00037 0.00023 -0.00060 0.00049 0.00214 -0.00263 -0.00012 0.00059 -0.00047 -0.00063 0.00074 -0.00011 -0.00170 0.00041 0.00129 -0.00144 0.00098 0.00047 0.00044 0.00000 -0.00044 0.00192 -0.00227 0.00035 -0.00026 0.00002 0.00004 -0.00016 -0.00016 0.00053 0.00012 0.00004 -0.00014 -0.00008 -0.00005 0.00002 0.00006 -0.00029 0.00039 -0.00004 -0.00039 0.00029 -0.00006 -0.00006 0.00021 0.00019 -0.00021 -0.00023 -0.00002 -0.00002 -0.00001 -0.00001 0.00010 0.00002 0.00007 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00090 -0.00098 -0.00200 0.00128 -0.00042 -0.00082 -0.00117 0.00022 -0.00053 0.00008 0.00026 0.00011 0.00098 -0.00037 0.00022 -0.00026 -0.00112 0.00031 0.00013 -0.00001 -0.00001 0.00056 0.00025 -0.00082 0.00070 0.00060 0.00021 -0.00081 0.00098 0.00273 -0.00371 -0.00086 0.00248 -0.00162 -0.00138 0.00075 0.00063 -0.00154 -0.00063 0.00218 -0.00107 0.00233 -0.00125 0.00070 0.00043 -0.00113 0.00264 -0.00328 0.00065 -0.00010 0.00005 0.00008 -0.00020 -0.00021 0.00038 0.00019 0.00005 -0.00022 -0.00009 -0.00007 0.00006 0.00008 -0.00019 0.00035 -0.00007 -0.00035 0.00020 -0.00008 -0.00009 0.00128 0.00125 -0.00127 -0.00130 -0.00004 -0.00003 -0.00001 -0.00001 0.00015 0.00001 0.00012 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00003 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00005 -0.00002 2.44403 2.44561 2.63497 2.59833 2.77146 2.60775 2.79427 2.75386 2.68106 2.68085 2.69853 2.05396 2.64609 2.06535 2.63267 2.06639 2.71794 2.06467 2.07964 2.08217 2.08215 1.99606 2.05889 2.22823 1.80111 2.15794 2.05967 2.06558 1.82876 2.10697 2.34746 1.94663 2.23012 2.10644 1.85223 2.13541 2.29555 2.03639 2.15244 2.09435 2.06427 2.09841 2.12051 2.06412 2.06357 2.15550 2.09680 2.12393 2.06246 1.91089 1.91312 1.91303 1.91410 1.91412 1.89851 0.00007 3.14150 -0.00008 3.14157 -3.14149 0.00016 3.14052 -1.04232 1.04022 -0.00125 2.09909 -2.10156 -0.00003 3.14155 3.14154 -0.00006 0.00006 -3.14154 -0.00001 -3.14159 3.14158 0.00000 0.00005 3.14158 -3.14154 -0.00001 0.00000 3.14158 -3.14159 -0.00001 -3.14158 0.00002 -0.00001 -3.14159 3.14158 -0.00001 0.00000 -3.14159 0.00000 -3.14158 3.14159 0.00000 -3.14158 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000560 0.000168 0.007199 0.001680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.907561e-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 1 2 3 3 3 4 5 6 6 6 7 8 9 9 10 10 11 12 13 13 13 5 5 4 8 13 7 11 7 8 9 10 14 11 15 12 16 12 17 18 19 20 1.2938 1.2947 1.3954 1.3743 1.4668 1.3804 1.4793 1.4572 1.419 1.4186 1.4279 1.0868 1.3997 1.0931 1.393 1.0936 1.4389 1.0924 1.1004 1.1018 1.1018 -DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 4 4 8 3 1 1 2 7 7 8 4 4 6 3 3 6 6 6 11 7 7 12 5 5 9 10 10 11 3 3 3 18 18 19 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 13 13 7 2 11 11 8 9 9 6 10 10 6 14 14 11 15 15 12 16 16 9 12 12 11 17 17 18 19 20 19 20 20 114.3334 117.9513 127.7152 103.1561 123.6061 117.9982 118.3955 104.724 120.5639 134.712 111.5826 127.6344 120.783 106.2038 122.3067 131.4895 116.7649 123.3622 119.873 118.3355 120.0966 121.5679 118.2253 118.2089 123.5658 119.987 121.88 118.133 109.4916 109.6107 109.6037 109.6818 109.683 108.7551 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-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 8 13 4 4 13 13 4 4 4 8 8 8 3 3 1 1 2 2 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 15 15 7 7 16 16 5 5 9 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 4 4 8 8 8 8 13 13 13 13 13 13 7 7 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 7 6 14 6 14 18 19 20 18 19 20 6 10 9 12 9 12 4 10 4 10 3 14 3 14 11 15 11 15 12 16 12 16 5 12 5 12 11 17 11 17 10 17 10 -0.0069 179.9917 0.008 180.0043 -179.9905 0.0058 179.9339 -59.7094 59.58 -0.0677 120.289 -120.4216 0.003 180.0025 179.9239 -0.0748 0.0762 -179.9225 0.0015 -179.998 180.0001 0.0006 -0.0055 179.9988 -180.0038 0.0004 0.0007 179.9999 -180.0012 -0.002 -179.9997 0.0006 -0.0002 -180.0 179.999 -0.0023 -0.0002 -180.0016 -0.0014 -179.9994 179.9984 0.0004 -179.9986 -0.0005 0.0028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:13,12,10,9,8,6,11,7,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;;s4s6;s3s6;s6;s7;s5s9;s10s11;s3;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.195248 0.000000 6.691774 6.207902 0.000000 6.225574 6.198319 1.347263 0.000000 1.252711 1.252779 5.773409 5.510459 0.000000 4.610915 4.070315 2.158247 2.271479 3.627477 0.000000 4.880798 4.961045 2.130948 1.344781 4.193784 1.443258 0.000000 5.918494 5.092973 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142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13266 0.85890 0.98388 0.91889 1.15837 1.12390 1.04372 0.32319 0.29935 0.36535 1.13265 0.85892 0.98317 0.91712 1.34825 0.92750 1.05257 0.43217 0.19143 0.36876 1.15929 0.83095 0.85337 0.63125 1.01829 0.95343 1.09195 0.07827 0.05518 0.38354 1.15988 0.83010 0.89758 0.80459 1.01242 0.92891 0.93948 0.10524 0.05784 0.29042 1.15952 0.83049 0.89706 0.58767 1.02774 0.96461 0.98016 0.16344 0.05900 0.30610 1.17421 0.81382 0.75808 0.37795 0.94714 0.91503 0.82461 -0.16810 -0.21066 0.22897 1.17429 0.81384 0.77195 0.34053 0.87814 0.93152 0.82251 0.05092 0.00903 0.21226 1.17424 0.81412 0.75460 0.50998 0.86933 0.93345 0.84348 0.06891 0.14966 0.22891 1.17434 0.81397 0.75353 0.58530 0.92601 0.96415 0.73816 0.17055 0.18242 0.20238 1.17436 0.81412 0.75290 0.54374 0.91011 0.95231 0.76017 0.01117 0.13790 0.23331 1.17432 0.81399 0.76795 0.33752 0.79683 0.94330 0.86369 -0.06281 -0.23409 0.23092 1.17437 0.81411 0.75323 0.55393 0.94823 0.91175 0.75351 0.12404 0.09192 0.23443 1.17419 0.81438 0.74293 0.67832 0.77003 0.96895 0.98336 0.06398 0.18209 0.21559 0.51174 0.21054 0.50962 0.18724 0.51466 0.21847 0.50874 0.21035 0.51388 0.26144 0.51119 0.22692 0.51115 0.22699 7.4043 -1.5222 -0.0008 7.5591 -81.3053 -69.4368 -75.1604 -12.7845 -0.0052 -0.0002 -6.0045 5.8640 0.1404 -12.7845 -0.0052 -0.0002 145.4454 6.4194 -0.0013 6.2851 -17.9198 -0.0035 -7.7839 -0.2627 -0.0010 0.0036 -2801.2347 -520.7923 -80.8865 -106.2104 -0.0335 -33.0927 -0.0117 0.0007 -0.0024 -594.6253 -452.2807 -122.3272 0.0088 0.0072 13.5910 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:13,12,10,9,8,6,11,7,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;;s4s6;s3s6;s6;s7;s5s9;s10s11;s3;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.281298 0.000000 6.903963 6.399204 0.000000 6.367335 6.337328 1.395425 0.000000 1.293798 1.294678 5.963681 5.637639 0.000000 4.778627 4.175501 2.234007 2.347041 3.755329 0.000000 4.990763 5.032698 2.174749 1.380391 4.268829 1.457163 0.000000 6.162647 5.302009 1.374299 2.327294 5.075108 1.419040 2.277741 0.000000 3.633010 2.758572 3.641720 3.673108 2.471038 1.418599 2.497603 2.618899 0.000000 4.162563 4.834332 3.578010 2.520186 3.786070 2.508342 1.427859 3.640165 2.909286 0.000000 2.378887 2.384536 4.546642 4.158706 1.479279 2.400012 2.789910 3.792823 1.399727 2.452441 0.000000 2.769627 3.673455 4.548371 3.738360 2.504159 2.834913 2.422284 4.214454 2.501329 1.393032 1.438865 0.000000 8.370776 7.799767 1.466816 2.453069 7.419555 3.671735 3.565833 2.550800 5.055829 4.909976 6.011791 5.976955 0.000000 6.776029 5.576041 2.160208 3.346341 5.591586 2.288749 3.352740 1.086846 3.143096 4.682160 4.475019 5.120166 2.862696 0.000000 3.953147 2.407189 4.262771 4.562888 2.667596 2.216512 3.510051 3.019609 1.093130 4.001398 2.162955 3.480659 5.568169 3.173592 0.000000 4.833529 5.809150 4.111837 2.822991 4.677483 3.498690 2.191092 4.466845 4.002833 1.093622 3.457095 2.175231 5.272154 5.543830 5.095020 0.000000 2.396307 3.962864 5.592776 4.677123 2.674921 3.925340 3.432476 5.306588 3.460741 2.177456 2.178531 1.092411 6.997963 6.207698 4.338572 2.542505 0.000000 8.801120 7.950509 2.107054 3.367997 7.745601 4.022520 4.276654 2.675169 5.294068 5.685056 6.422352 6.609838 1.100434 2.540288 5.600682 6.176798 7.672716 0.000000 8.801143 8.354925 2.109620 2.740371 7.909880 4.239324 3.945010 3.250472 5.622304 5.184693 6.485226 6.327149 1.101845 3.612337 6.190034 5.415561 7.301350 1.800487 0.000000 8.800900 8.355178 2.109522 2.739346 7.910151 4.239584 3.944524 3.251073 5.622739 5.183998 6.485344 6.326789 1.101832 3.613436 6.190793 5.414479 7.300880 1.800490 1.791309 0.000000 2.4977444 0.4259007 0.3647070 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3924 LenP2D= 13933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.44D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.551175613512 -622.660734127787 -0.109558514275 -622.831965683784 -0.171231555997 -622.827387407642 0.004578276142 -622.811281954893 0.016105452749 -622.854730021379 -0.043448066487 -622.856718533929 -0.001988512550 -622.856876943455 -0.000158409526 -622.856903216142 -0.000026272688 -622.856908155622 -0.000004939479 -622.856914024327 -0.000005868705 -622.856914059965 -0.000000035638 -622.856914128087 -0.000000068122 -622.856914146586 -0.000000018500 -622.856914159559 -0.000000012973 -622.856914162290 -0.000000002730 -622.856914162316 -0.000000000027 -622.856914162339 -0.000000000022 -622.856914162348 -0.000000000009 -622.856914162 19 6.210741441259e+02 -2.947207343254e+03 9.569127871802e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.91307161e+00 -5.98877768e-01 -3.02993366e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.035606412 0.042779785 0.000007489 -0.009198339 -0.055515382 0.000007363 0.016072622 -0.025464425 -0.000104725 0.023361264 0.034180795 0.000042349 0.005299767 0.004543202 -0.000020114 -0.021163294 -0.013704457 -0.000028084 -0.011700585 -0.002763291 -0.000008258 0.035920933 -0.014067498 0.000064355 -0.020508731 0.032125522 0.000018481 -0.025167487 -0.019040680 0.000034170 0.021867615 -0.003501050 -0.000011084 0.012229233 0.024884518 -0.000025600 0.004934854 0.001627824 0.000084990 -0.000789715 -0.002647933 0.000003893 -0.005170994 -0.004689072 -0.000003195 0.001675234 0.006041850 -0.000002800 -0.007260129 -0.004823094 0.000006552 0.001598652 -0.004516332 0.000007464 0.006810278 0.002288966 -0.002916999 0.006795235 0.002260753 0.002843752 0.055515382 0.015943383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -622.877963365529 -622.878884573685 -0.000921208157 -622.878894896509 -0.000010322824 -622.878888240478 0.000006656031 -622.878896062041 -0.000007821563 -622.878844250188 0.000051811853 -622.878844313518 -0.000000063330 -622.878844272697 0.000000040821 -622.878844356387 -0.000000083689 -622.878844390736 -0.000000034349 -622.878844393257 -0.000000002521 -622.878844393441 -0.000000000184 -622.878844393451 -0.000000000010 -622.878844393459 -0.000000000008 -622.878844393 14 6.201386971460e+02 -2.916104475199e+03 9.420096932601e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.792503 -18.791434 -14.203311 -14.116484 -14.042085 -9.972344 -9.969769 -9.965914 -9.955135 -9.944910 -9.943098 -9.932180 -9.931786 -1.100193 -0.992843 -0.944489 -0.821743 -0.790833 -0.750451 -0.719042 -0.686284 -0.636513 -0.585844 -0.554415 -0.545610 -0.497598 -0.484759 -0.473470 -0.460936 -0.454811 -0.439634 -0.418615 -0.415509 -0.409640 -0.397041 -0.385828 -0.375763 -0.336200 -0.328882 -0.284876 -0.262118 -0.260653 -0.250108 -0.249156 -0.230496 -0.215516 -0.131798 -0.089013 -0.026650 -0.021228 0.051892 0.058112 0.067652 0.079759 0.090389 0.100063 0.120734 0.132177 0.136244 0.138497 0.148945 0.155974 0.165818 0.190318 0.193125 0.195983 0.199610 0.218233 0.253466 0.258557 0.265637 0.273333 0.287589 0.297658 0.305037 0.322178 0.325453 0.334765 0.347994 0.357462 0.362696 0.379617 0.380676 0.393957 0.400783 0.417418 0.421619 0.432706 0.460049 0.480791 0.481479 0.526524 0.537329 0.539541 0.546771 0.561541 0.575351 0.591848 0.605913 0.616461 0.660641 0.675489 0.684768 0.686409 0.729841 0.732775 0.740352 0.772948 0.827161 0.845131 0.880994 0.889731 0.921036 0.939761 0.982439 0.985445 1.027260 1.034937 1.037849 1.072011 1.107566 1.129638 1.156181 1.207215 1.292640 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2.533487 1.566199 2.452939 2.471794 1.986141 2.613987 2.041301 2.484058 2.346582 2.047813 2.883868 2.420982 2.238178 2.627383 2.388658 2.161171 2.639594 2.304773 2.438428 2.227323 2.882863 2.503185 2.818132 2.930152 2.872990 2.853385 2.774529 2.876424 2.517284 2.701870 2.719989 2.876966 2.789736 2.949269 2.703094 2.706793 3.815713 3.851465 2.915543 4.086454 4.830467 5.356220 57.413304 57.398358 57.405768 57.405221 57.406279 57.396040 57.398430 57.381530 80.069967 80.076662 80.058295 105.851964 105.838304 6.201386971460D+02 PT630.100S 2017-06-27T13:13:14.000+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 O O N N N C C C C C C C C H H H H H H H -0.208216 -0.212537 -0.055511 -0.026469 0.024199 0.338970 -0.005003 -0.346675 -0.510796 -0.290070 0.368375 -0.359520 -0.593824 0.277720 0.303139 0.266878 0.280907 0.224683 0.261888 0.261860 0.00000 -9.97234 -9.96977 -9.96591 -9.95513 -9.94491 -9.94310 -9.93218 -9.93179 -1.10019 -0.99284 -0.94449 -0.82174 -0.79083 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0.50727 0.22905 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C H H H H H H H -0.214223 -0.219015 -0.070767 -0.061926 0.014095 0.329313 0.002464 -0.322031 -0.513644 -0.274517 0.402400 -0.359864 -0.587168 0.280419 0.296268 0.258177 0.285610 0.227071 0.263655 0.263682 0.00000 2.98173306e+00 -6.03478348e-01 -1.28317653e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5788 -1.5339 -0.0033 7.7325 -79.4874 -70.0852 -75.8486 -12.7106 0.0101 0.0021 -4.3470 5.0552 -0.7082 -12.7106 0.0101 0.0021 168.3476 5.9566 0.0098 7.9577 -18.4734 -0.0473 -6.7355 0.5366 0.0014 -0.0028 -2924.8568 -527.2466 -82.1086 -98.0257 0.2637 -21.3821 0.0042 0.0915 0.0013 -619.8961 -483.3323 -122.7397 0.0245 0.0588 18.1685 0 -622.8788444 5.662E-9 3.02E-4 -3.2318882,3.7584207,-0.5265324,-9.4500445,0.007527,0.0015923 C01[X(C8H7N3O2)] 2.9817331 -0.6034783 -0.0012832 @ 0.000327510 -0.000234486 -0.000120084 0.000298369 0.000498754 -0.000122086 0.000068851 0.000679735 0.000014250 -0.000081793 -0.000320702 -0.000010525 -0.000401623 -0.000131285 0.000343753 0.000206391 0.000618649 0.000013521 0.000610284 0.000149769 -0.000002229 -0.000391468 -0.000731517 -0.000010991 0.000063299 -0.000758884 -0.000015029 -0.000282360 0.000422237 0.000005497 -0.000535740 0.000553270 -0.000080286 0.000343320 -0.000910786 -0.000019082 -0.000202797 0.000151430 0.000001506 -0.000046594 -0.000114588 -0.000001068 0.000111561 0.000032408 -0.000000684 -0.000158972 0.000001569 0.000001534 0.000037141 0.000210686 0.000001650 0.000029086 -0.000085834 0.000000154 0.000001374 -0.000015038 -0.000036378 0.000004162 -0.000015387 0.000036578 170.10449999999997 AuxInfo=1/0/N:13,12,10,9,8,6,11,7,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;;s4s6;s3s6;s6;s7;s5s9;s10s11;s3;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000097550 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:13,12,10,9,8,6,11,7,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;;s4s6;s3s6;s6;s7;s5s9;s10s11;s3;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5708.inp" -scrdir="/scratch/" chk=000097550-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 000097550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000856 0.000297 0.006694 0.002187 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.595153e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 731.0772249203 144 340 144 46 46 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:13,12,10,9,8,6,11,7,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;;s4s6;s3s6;s6;s7;s5s9;s10s11;s3;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.281298 0.000000 6.903963 6.399204 0.000000 6.367335 6.337328 1.395425 0.000000 1.293797 1.294678 5.963681 5.637639 0.000000 4.778627 4.175501 2.234007 2.347041 3.755329 0.000000 4.990762 5.032697 2.174750 1.380391 4.268829 1.457164 0.000000 6.162647 5.302009 1.374299 2.327294 5.075109 1.419040 2.277742 0.000000 3.633010 2.758571 3.641721 3.673108 2.471038 1.418600 2.497603 2.618900 0.000000 4.162564 4.834332 3.578010 2.520185 3.786071 2.508343 1.427859 3.640166 2.909287 0.000000 2.378887 2.384536 4.546642 4.158705 1.479279 2.400012 2.789909 3.792823 1.399727 2.452441 0.000000 2.769626 3.673455 4.548372 3.738360 2.504159 2.834914 2.422284 4.214455 2.501330 1.393033 1.438866 0.000000 8.370776 7.799767 1.466815 2.453069 7.419555 3.671735 3.565833 2.550799 5.055829 4.909975 6.011790 5.976955 0.000000 6.776029 5.576041 2.160208 3.346341 5.591586 2.288749 3.352739 1.086845 3.143096 4.682160 4.475018 5.120167 2.862696 0.000000 3.953146 2.407188 4.262772 4.562888 2.667596 2.216511 3.510051 3.019609 1.093129 4.001398 2.162955 3.480659 5.568169 3.173592 0.000000 4.833529 5.809150 4.111837 2.822991 4.677484 3.498690 2.191093 4.466846 4.002833 1.093622 3.457096 2.175231 5.272153 5.543830 5.095020 0.000000 2.396308 3.962864 5.592776 4.677122 2.674922 3.925340 3.432475 5.306588 3.460741 2.177456 2.178531 1.092410 6.997962 6.207698 4.338572 2.542505 0.000000 8.801121 7.950509 2.107054 3.367997 7.745602 4.022520 4.276654 2.675169 5.294069 5.685056 6.422352 6.609839 1.100434 2.540289 5.600682 6.176798 7.672716 0.000000 8.801143 8.354925 2.109620 2.740371 7.909881 4.239325 3.945010 3.250472 5.622304 5.184693 6.485226 6.327150 1.101845 3.612337 6.190033 5.415561 7.301349 1.800487 0.000000 8.800899 8.355178 2.109521 2.739346 7.910151 4.239583 3.944524 3.251073 5.622739 5.183998 6.485344 6.326789 1.101832 3.613436 6.190793 5.414478 7.300879 1.800490 1.791309 0.000000 C8H7N3O2 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 0 170.10449999999997 AuxInfo=1/0/N:13,12,10,9,8,6,11,7,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;;s4s6;s3s6;s6;s7;s5s9;s10s11;s3;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 2.4977438 0.4259007 0.3647070 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= 4278 NPrTT= 22449 LenC2= 3924 LenP2D= 13933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.44D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.557606565247 -622.669463261922 -0.111856696675 -622.852276276494 -0.182813014572 -622.849946764643 0.002329511851 -622.813179096374 0.036767668269 -622.875814458382 -0.062635362008 -622.878691280253 -0.002876821872 -622.878862190474 -0.000170910220 -622.878884136189 -0.000021945715 -622.878892403978 -0.000008267789 -622.878844334802 0.000048069176 -622.878844098134 0.000000236668 -622.878844335659 -0.000000237525 -622.878844436113 -0.000000100454 -622.878844504115 -0.000000068002 -622.878844506584 -0.000000002469 -622.878844506707 -0.000000000123 -622.878844506768 -0.000000000061 -622.878844506756 0.000000000012 -622.878844507 19 6.201386874857e+02 -2.916104393168e+03 9.420096362551e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 7.72D+02 1.59D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 4.86D+02 5.87D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 1.84D+00 1.50D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 2.34D-03 4.85D-03. 52 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 3.06D-07 6.74D-05. 16 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 2.32D-11 7.94D-07. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 5.04D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 310 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.081 6.589 120.732 -0.019 -0.002 49.000 447.926 24.600 332.694 -0.049 -0.010 73.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT681.700S 2017-06-27T13:16:40.000+02:00 -18.79250 -18.79143 -14.20331 -14.11648 -14.04209 -9.97234 -9.96977 -9.96591 -9.95514 -9.94491 -9.94310 -9.93218 -9.93179 -1.10019 -0.99284 -0.94449 -0.82174 -0.79083 -0.75045 -0.71904 -0.68628 -0.63651 -0.58584 -0.55442 -0.54561 -0.49760 -0.48476 -0.47347 -0.46094 -0.45481 -0.43963 -0.41861 -0.41551 -0.40964 -0.39704 -0.38583 -0.37576 -0.33620 -0.32888 -0.28488 -0.26212 -0.26065 -0.25011 -0.24916 -0.23050 -0.21552 -0.13180 -0.08901 -0.02665 -0.02123 0.05189 0.05811 0.06765 0.07976 0.09039 0.10006 0.12073 0.13217 0.13624 0.13850 0.14894 0.15597 0.16582 0.19032 0.19312 0.19598 0.19961 0.21823 0.25346 0.25855 0.26563 0.27333 0.28759 0.29766 0.30503 0.32217 0.32545 0.33476 0.34799 0.35746 0.36269 0.37961 0.38067 0.39396 0.40078 0.41742 0.42162 0.43270 0.46005 0.48079 0.48147 0.52652 0.53732 0.53954 0.54677 0.56154 0.57535 0.59185 0.60592 0.61646 0.66065 0.67550 0.68477 0.68640 0.72984 0.73277 0.74035 0.77294 0.82717 0.84514 0.88098 0.88973 0.92104 0.93976 0.98244 0.98545 1.02725 1.03494 1.03784 1.07201 1.10757 1.12965 1.15618 1.20721 1.29263 1.35983 1.38382 1.40936 1.47985 1.55362 1.75813 22.24088 22.48700 22.50791 22.54821 22.58088 22.64134 22.69229 22.75042 31.35040 31.37905 31.52393 41.45543 41.56484 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 O O N N N C C C C C C C C H H H H H H H -0.214224 -0.219010 -0.070748 -0.061909 0.014093 0.329341 0.002413 -0.322054 -0.513607 -0.274512 0.402390 -0.359877 -0.587164 0.280416 0.296254 0.258175 0.285618 0.227072 0.263653 0.263681 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C C C C C C -0.214224 -0.219010 -0.070748 -0.061909 0.014093 0.329341 0.002413 -0.041638 -0.217352 -0.016337 0.402390 -0.074259 0.167242 0.00000 -2.99550843e+00 -5.30911555e-01 1.28253008e-03 2.05081302e+02 6.58853937e+00 1.20732458e+02 -1.90630900e-02 -1.62417533e-03 4.90003176e+01 -9.5872 -0.0008 -0.0005 0.0007 8.4886 9.1702 21.8293 62.6898 88.9143 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2547 62.6829 88.9132 174.0631 174.8436 276.2322 286.3892 325.4561 328.9983 434.6911 446.8406 525.3182 543.9344 566.8681 612.5161 663.7716 671.7638 698.6806 754.0716 768.1425 790.9875 833.8452 841.2530 930.9169 932.2743 951.9731 988.3918 1047.9319 1059.8091 1125.1013 1129.6761 1149.2083 1206.9526 1233.8703 1258.9196 1305.9069 1314.7453 1363.7758 1398.5995 1401.8572 1448.3137 1455.2389 1483.3494 1502.2538 1512.2987 1558.4010 1635.5647 3016.2080 3112.6735 3133.8703 3167.0927 3176.8457 3193.1562 3239.2689 1.0559 9.9124 5.2772 4.4338 6.1041 3.8085 4.1045 6.3381 9.7340 2.9261 4.8697 5.8852 5.5537 4.6384 4.2307 8.2201 5.5625 4.3076 2.1115 9.2191 2.0275 4.4419 1.6868 4.0664 1.5380 7.0048 1.3092 1.8332 2.1707 1.3423 1.3199 1.8631 8.3689 2.0190 2.3849 2.6605 3.9246 11.0145 3.4638 2.4009 1.4828 1.0406 1.3725 4.3162 3.5624 8.2643 7.9179 1.0332 1.1022 1.1026 1.0894 1.0931 1.0964 1.0998 0.0002 0.0229 0.0246 0.0791 0.1099 0.1712 0.1983 0.3955 0.6208 0.3258 0.5729 0.9569 0.9681 0.8782 0.9352 2.1339 1.4789 1.2389 0.7074 3.2050 0.7474 1.8197 0.7033 2.0763 0.7876 3.7402 0.7536 1.1861 1.4365 1.0011 0.9924 1.4497 7.1829 1.8110 2.2270 2.6732 3.9970 12.0699 3.9920 2.7799 1.8325 1.2983 1.7793 5.7391 4.8003 11.8253 12.4794 5.5380 6.2920 6.3803 6.4384 6.5001 6.5866 6.7990 0.1682 0.1156 0.4249 13.9507 1.0091 0.6614 5.8158 0.4906 0.8603 8.8619 1.1431 4.2579 1.2331 0.2856 6.6511 15.2964 1.4121 9.2641 21.5538 12.1849 21.3994 9.4450 35.0646 2.4267 31.5157 3.2398 0.7893 46.1511 15.7153 2.3263 27.1746 42.8439 373.4859 5.4474 58.1804 7.4679 36.7051 87.7540 48.0673 14.9560 19.0816 17.7542 15.2348 0.7692 4.8698 0.8862 74.0608 31.8010 9.6256 7.8389 3.2558 1.7953 3.5845 0.7263 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 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