Gaussian 09 GINC-KIMIK2073 CBGUSER 000097349 EM64L-G09RevD.01 28-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 174.09319999999997 0 1 AuxInfo=1/0/N:13,8,9,10,11,7,12,4,6,5,2,3,1/E:(2,3)(4,5)/CRV:7.3,9.2,11.1,12.1/rA:26OO1O1NNN2CCCCCC3CHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s1s8;s1s9;s2s4s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21798.inp" -scrdir="/scratch/" chk=000097349.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 000097349 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 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 13 10 11 12 6 7 12 23 6 12 13 8 9 14 10 15 16 11 17 18 19 20 21 22 24 25 26 1.4268 1.4268 1.2353 1.2356 1.4451 1.3932 1.0132 1.4911 1.4037 1.4574 1.53 1.5306 1.097 1.5252 1.0976 1.0958 1.5259 1.0957 1.0978 1.0958 1.0948 1.0946 1.0962 1.0942 1.0931 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 10 7 7 12 6 6 12 3 4 4 4 8 8 9 7 7 7 10 10 15 7 7 7 11 11 17 1 1 1 8 8 19 1 1 1 9 9 21 2 2 4 5 5 5 24 24 25 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 11 12 23 23 12 13 13 5 8 9 14 9 14 14 10 15 16 15 16 16 11 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 4 5 5 24 25 26 25 26 26 112.1657 121.9939 117.596 120.1702 120.1613 118.4618 121.3766 113.6068 110.8975 111.2345 107.4649 110.5904 108.1335 108.3832 111.613 108.1039 111.1129 108.2754 110.0979 107.4853 111.8517 111.3746 107.9493 110.0211 108.1176 107.3446 110.7336 109.5378 107.5914 111.9154 109.6346 107.2744 110.8595 107.7144 109.4439 109.7769 111.4676 107.4469 121.8929 122.7194 115.3876 109.0985 111.2609 109.1111 108.6712 110.0298 108.66 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 11 11 11 10 10 10 12 12 12 23 23 23 7 7 23 23 12 13 6 6 13 13 6 6 6 12 12 12 4 4 4 9 9 9 14 14 14 4 4 4 8 8 8 14 14 14 7 7 7 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 7 7 7 7 7 7 12 12 12 12 6 6 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 19 20 9 21 22 8 9 14 8 9 14 2 5 2 5 3 3 2 4 2 4 24 25 26 24 25 26 10 15 16 10 15 16 10 15 16 11 17 18 11 17 18 11 17 18 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 22 62.088 -61.8154 -178.1147 -61.6081 178.2708 61.7487 -148.1812 88.2988 -30.1874 37.4405 -86.0795 155.4343 0.0025 179.9036 174.2391 -5.8597 179.9975 -0.1979 179.7922 -0.108 -0.0065 -179.9068 -60.1379 179.9777 60.0991 119.6642 -0.2202 -120.0989 -75.5588 165.4685 47.7524 48.3301 -70.6425 171.6414 166.8547 47.882 -69.8341 75.7501 -47.8276 -165.428 -47.945 -171.5227 70.8769 -166.3175 70.1048 -47.4956 -55.0651 67.4642 -173.6301 63.8055 -173.6652 -54.7595 -178.9508 -56.4215 62.4842 54.1935 173.0776 -67.9906 178.5307 -62.5853 56.3466 -64.5286 54.3554 173.2873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5068 LenP2D= 17330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.85D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00594 0.00673 0.00859 0.01044 0.01322 0.01348 0.01646 0.01813 0.02603 0.03368 0.04146 0.04193 0.04617 0.04755 0.04841 0.05138 0.05157 0.05609 0.05828 0.06049 0.06366 0.07585 0.07796 0.08033 0.08115 0.08441 0.08474 0.10845 0.11499 0.11821 0.13052 0.14313 0.14441 0.15653 0.15998 0.16221 0.16397 0.17325 0.17842 0.21191 0.22086 0.24263 0.25164 0.26774 0.28440 0.28518 0.29204 0.29605 0.31009 0.33524 0.33936 0.33980 0.34109 0.34130 0.34160 0.34171 0.34263 0.34281 0.34342 0.34427 0.34512 0.35911 0.38448 0.40119 0.40240 0.42977 0.45506 0.46805 0.54254 0.79798 0.87245 RFO step: Lambda=-2.52365013D-07. 1 2 0.00056464 0.00000036 0.00000051 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.77638 2.78930 2.38504 2.41960 2.80105 2.58361 1.93670 2.62945 2.76523 2.78106 2.92531 2.93755 2.08830 2.91869 2.08854 2.09232 2.90884 2.08911 2.09112 2.10812 2.08282 2.08250 2.10406 2.08571 2.07684 2.08553 1.93801 2.11803 2.11655 2.04861 2.03778 2.13386 2.11155 1.99561 1.91186 1.95060 1.86562 1.91772 1.92226 1.89509 1.94737 1.88554 1.93072 1.89364 1.92545 1.87897 1.94085 1.91436 1.88968 1.93132 1.90608 1.88003 1.94619 1.91283 1.83729 1.94089 1.93882 1.88408 1.94621 1.83174 1.91144 1.94626 1.92897 1.89628 2.20140 2.09178 1.98999 1.91963 1.87287 1.91972 1.93168 1.88693 1.93332 1.03678 -1.11996 3.14095 -1.04587 3.12761 1.09474 -2.77708 1.37652 -0.69468 0.36168 -1.76791 2.44408 -0.00630 3.12884 3.13803 -0.01002 -3.13973 0.00001 -3.13505 0.01255 0.00837 -3.12722 -1.04689 3.13394 1.02953 2.09277 -0.00959 -2.11400 -1.25714 2.94598 0.89341 0.89202 -1.18805 3.04257 2.97888 0.89881 -1.15376 1.22905 -0.91294 -2.96004 -0.89716 -3.03916 1.19693 -3.00054 1.14065 -0.90644 -0.97097 1.16977 -3.01452 1.10428 -3.03817 -0.93927 -3.12452 -0.98378 1.11512 0.98055 3.02193 -1.14998 3.11275 -1.12905 0.98222 -1.10379 0.93759 3.04886 0.00008 0.00011 0.00007 -0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00023 0.00001 -0.00007 -0.00005 -0.00001 -0.00006 -0.00001 -0.00002 -0.00006 -0.00002 -0.00001 -0.00006 -0.00001 -0.00002 -0.00006 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00002 0.00003 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00003 0.00008 -0.00005 -0.00003 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00035 0.00038 0.00042 -0.00011 0.00025 -0.00005 0.00004 0.00025 -0.00038 -0.00012 0.00001 0.00005 -0.00004 -0.00010 -0.00003 -0.00001 -0.00013 -0.00003 -0.00004 -0.00009 -0.00002 -0.00003 -0.00008 0.00002 -0.00005 0.00002 0.00002 0.00006 0.00004 -0.00011 -0.00015 -0.00003 0.00018 0.00008 0.00007 -0.00009 -0.00024 -0.00001 0.00011 0.00016 0.00001 -0.00006 0.00001 0.00006 -0.00004 0.00003 -0.00004 -0.00007 -0.00009 0.00004 0.00007 0.00010 0.00008 -0.00008 -0.00022 0.00001 0.00009 0.00010 0.00005 -0.00023 -0.00009 0.00011 0.00002 0.00012 -0.00007 -0.00003 0.00009 0.00000 0.00003 0.00006 0.00007 -0.00010 -0.00005 -0.00042 -0.00044 -0.00040 0.00033 0.00031 0.00033 0.00076 0.00078 0.00078 0.00074 0.00076 0.00076 0.00002 -0.00028 0.00004 -0.00026 -0.00019 -0.00009 0.00012 0.00040 0.00002 0.00030 0.00061 0.00051 0.00052 0.00071 0.00061 0.00063 0.00032 0.00028 0.00028 0.00025 0.00021 0.00021 0.00051 0.00047 0.00047 -0.00030 -0.00028 -0.00030 -0.00032 -0.00030 -0.00033 -0.00055 -0.00053 -0.00055 0.00010 0.00007 0.00026 0.00006 0.00003 0.00023 0.00011 0.00008 0.00027 0.00006 -0.00012 0.00012 -0.00002 -0.00021 0.00003 0.00016 -0.00002 0.00021 0.00007 0.00018 -0.00008 -0.00003 -0.00004 -0.00001 -0.00003 0.00000 -0.00037 0.00006 -0.00025 -0.00019 0.00001 -0.00012 0.00000 -0.00002 -0.00013 -0.00004 0.00001 -0.00010 -0.00001 -0.00002 -0.00011 -0.00007 -0.00002 -0.00001 -0.00019 -0.00009 -0.00014 0.00024 0.00005 0.00003 -0.00008 0.00004 -0.00015 -0.00003 0.00014 0.00005 0.00004 -0.00005 0.00008 -0.00012 0.00007 0.00004 0.00002 -0.00010 0.00011 0.00002 -0.00004 0.00008 -0.00008 -0.00009 -0.00005 -0.00011 -0.00008 0.00023 -0.00005 0.00004 -0.00010 -0.00011 -0.00016 0.00001 0.00032 0.00003 -0.00022 0.00022 0.00000 -0.00014 0.00015 0.00006 0.00007 0.00005 -0.00019 0.00021 0.00002 0.00008 -0.00018 -0.00007 0.00004 -0.00093 -0.00087 -0.00089 -0.00150 -0.00144 -0.00146 -0.00051 -0.00015 0.00003 0.00039 -0.00013 -0.00007 -0.00018 -0.00052 -0.00025 -0.00058 0.00134 0.00124 0.00135 0.00141 0.00131 0.00142 -0.00007 -0.00009 0.00007 -0.00017 -0.00019 -0.00003 -0.00017 -0.00019 -0.00004 -0.00002 -0.00020 -0.00008 0.00015 -0.00003 0.00010 0.00010 -0.00008 0.00005 -0.00008 -0.00008 0.00009 -0.00015 -0.00015 0.00002 -0.00024 -0.00024 -0.00007 0.00004 -0.00016 0.00009 0.00018 -0.00002 0.00024 0.00007 -0.00013 0.00013 0.00042 0.00056 0.00034 -0.00014 0.00020 -0.00006 0.00000 0.00025 -0.00075 -0.00006 -0.00024 -0.00014 -0.00003 -0.00022 -0.00003 -0.00003 -0.00026 -0.00006 -0.00003 -0.00019 -0.00003 -0.00005 -0.00019 -0.00005 -0.00007 0.00001 -0.00016 -0.00004 -0.00010 0.00013 -0.00010 0.00000 0.00010 0.00012 -0.00008 -0.00012 -0.00010 0.00004 0.00015 0.00011 0.00008 -0.00018 0.00008 0.00010 -0.00002 -0.00008 0.00006 -0.00005 -0.00013 0.00012 -0.00001 0.00000 0.00003 -0.00018 -0.00030 0.00024 0.00004 0.00014 -0.00004 -0.00034 -0.00025 0.00012 0.00034 0.00014 -0.00028 0.00019 0.00010 -0.00014 0.00018 0.00011 0.00014 -0.00005 -0.00024 -0.00021 -0.00041 -0.00033 0.00015 0.00024 0.00037 -0.00018 -0.00010 -0.00010 -0.00076 -0.00068 -0.00069 -0.00049 -0.00043 0.00007 0.00013 -0.00032 -0.00016 -0.00006 -0.00012 -0.00023 -0.00028 0.00195 0.00175 0.00188 0.00212 0.00193 0.00205 0.00025 0.00019 0.00035 0.00008 0.00002 0.00017 0.00034 0.00028 0.00043 -0.00032 -0.00048 -0.00038 -0.00017 -0.00033 -0.00023 -0.00045 -0.00060 -0.00050 0.00002 -0.00002 0.00035 -0.00008 -0.00012 0.00025 -0.00013 -0.00017 0.00020 0.00010 -0.00028 0.00021 0.00016 -0.00022 0.00027 0.00023 -0.00015 0.00034 2.77680 2.78986 2.38538 2.41946 2.80126 2.58355 1.93670 2.62970 2.76448 2.78101 2.92507 2.93741 2.08826 2.91848 2.08852 2.09229 2.90858 2.08905 2.09109 2.10793 2.08278 2.08245 2.10387 2.08566 2.07677 2.08554 1.93785 2.11799 2.11645 2.04874 2.03768 2.13386 2.11165 1.99573 1.91178 1.95048 1.86552 1.91776 1.92241 1.89520 1.94746 1.88536 1.93081 1.89374 1.92543 1.87890 1.94091 1.91432 1.88955 1.93143 1.90607 1.88003 1.94623 1.91265 1.83699 1.94114 1.93887 1.88422 1.94616 1.83140 1.91119 1.94637 1.92931 1.89642 2.20112 2.09196 1.99009 1.91949 1.87305 1.91984 1.93181 1.88688 1.93308 1.03657 -1.12037 3.14062 -1.04572 3.12785 1.09512 -2.77726 1.37642 -0.69478 0.36091 -1.76859 2.44339 -0.00679 3.12841 3.13810 -0.00989 -3.14005 -0.00015 -3.13512 0.01243 0.00814 -3.12749 -1.04494 3.13569 1.03140 2.09489 -0.00767 -2.11195 -1.25688 2.94617 0.89376 0.89210 -1.18803 3.04274 2.97921 0.89908 -1.15333 1.22873 -0.91342 -2.96042 -0.89733 -3.03949 1.19670 -3.00098 1.14005 -0.90695 -0.97095 1.16975 -3.01417 1.10420 -3.03829 -0.93902 -3.12465 -0.98395 1.11532 0.98064 3.02165 -1.14977 3.11291 -1.12927 0.98249 -1.10357 0.93744 3.04920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000031 0.002473 0.000565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.587232e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 13 10 11 12 6 7 12 23 6 12 13 8 9 14 10 15 16 11 17 18 19 20 21 22 24 25 26 1.4692 1.476 1.2621 1.2804 1.4823 1.3672 1.0249 1.3914 1.4633 1.4717 1.548 1.5545 1.1051 1.5445 1.1052 1.1072 1.5393 1.1055 1.1066 1.1156 1.1022 1.102 1.1134 1.1037 1.099 1.1036 -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 = -0.0002|-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 = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 10 7 7 12 6 6 12 3 4 4 4 8 8 9 7 7 7 10 10 15 7 7 7 11 11 17 1 1 1 8 8 19 1 1 1 9 9 21 2 2 4 5 5 5 24 24 25 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 11 12 23 23 12 13 13 5 8 9 14 9 14 14 10 15 16 15 16 16 11 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 4 5 5 24 25 26 25 26 26 111.0399 121.354 121.2693 117.3765 116.7561 122.261 120.9828 114.3401 109.5417 111.7611 106.8922 109.8774 110.1376 108.5804 111.5763 108.0333 110.6224 108.4978 110.3202 107.6573 111.2026 109.685 108.2707 110.6563 109.2104 107.7178 111.5086 109.5969 105.2691 111.2051 111.0865 107.9501 111.5093 104.9512 109.5176 111.5124 110.5221 108.6488 126.131 119.85 114.0181 109.9867 107.3076 109.9921 110.6769 108.1131 110.7713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 11 11 11 10 10 10 12 12 12 23 23 23 7 7 23 23 12 13 6 6 13 13 6 6 6 12 12 12 4 4 4 9 9 9 14 14 14 4 4 4 8 8 8 14 14 14 7 7 7 15 15 15 16 16 16 7 7 7 17 17 17 18 18 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 11 11 11 7 7 7 7 7 7 12 12 12 12 6 6 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 19 20 9 21 22 8 9 14 8 9 14 2 5 2 5 3 3 2 4 2 4 24 25 26 24 25 26 10 15 16 10 15 16 10 15 16 11 17 18 11 17 18 11 17 18 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 59.4032 -64.1691 179.963 -59.9237 179.199 62.7242 -159.115 78.8687 -39.8021 20.7225 -101.2938 140.0354 -0.3608 179.2696 179.7956 -0.574 -179.8933 0.0003 -179.6254 0.7188 0.4795 -179.1763 -59.9825 179.5613 58.9876 119.9068 -0.5495 -121.1231 -72.0285 168.7922 51.1888 51.1088 -68.0705 174.3261 170.6771 51.4978 -66.1056 70.4195 -52.3079 -169.5977 -51.4037 -174.1311 68.5791 -171.9181 65.3545 -51.9353 -55.6327 67.0226 -172.7192 63.2705 -174.0742 -53.816 -179.0217 -56.3665 63.8917 56.1812 173.1438 -65.8892 178.3474 -64.69 56.277 -63.2427 53.7199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.09319999999997 AuxInfo=1/0/N:13,8,9,10,11,7,12,4,6,5,2,3,1/E:(2,3)(4,5)/CRV:7.3,9.2,11.1,12.1/rA:26OO1O1NNN2CCCCCC3CHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s1s8;s1s9;s2s4s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.516388 0.000000 6.886406 4.601403 0.000000 3.669164 2.299061 3.979351 0.000000 5.868768 2.317537 2.286023 2.364030 0.000000 5.744898 3.657612 1.235613 2.750450 1.491140 0.000000 2.891129 2.817102 5.420386 1.445098 3.720292 4.187980 0.000000 2.429625 4.198977 6.063714 2.450851 4.749900 4.856275 1.530035 0.000000 2.431995 3.450054 6.146010 2.456303 4.479942 4.955583 1.530640 2.516169 0.000000 1.426829 5.205977 6.207473 3.110708 5.318481 5.066475 2.527152 1.525237 2.877464 0.000000 1.426816 4.666479 6.294485 3.123419 5.103551 5.167262 2.531762 2.879537 1.525885 2.368084 0.000000 4.960275 1.235290 3.570155 1.393250 1.403735 2.509448 2.482529 3.709097 3.290354 4.500396 4.191568 0.000000 7.251077 2.837657 2.684643 3.725823 1.457383 2.533536 4.972518 6.100233 5.644367 6.755906 6.382161 2.494946 0.000000 3.810222 2.464722 5.896326 2.059927 3.943617 4.702247 1.097009 2.142247 2.146016 3.449270 3.454034 2.581938 4.994758 0.000000 2.697720 4.751673 7.117420 3.366549 5.663659 5.902580 2.142315 1.097628 2.820608 2.140352 3.304329 4.499694 6.945489 2.368912 0.000000 3.373284 4.354115 5.801130 2.639420 4.650750 4.659377 2.179387 1.095827 3.473213 2.162371 3.862412 3.777183 5.971515 2.555910 1.768734 0.000000 3.374199 3.026398 5.949959 2.651230 4.169169 4.837700 2.183069 3.474852 1.095661 3.858525 2.161844 3.043546 5.148692 2.565486 3.836998 4.319363 0.000000 2.704053 4.054438 7.191178 3.369175 5.421789 5.988819 2.140950 2.820627 1.097789 3.308293 2.138988 4.135103 6.518775 2.368785 2.683019 3.834893 1.767137 0.000000 2.069421 5.177259 5.367139 2.907129 4.815604 4.304687 2.861384 2.185147 3.296244 1.095836 2.638178 4.262724 6.271963 3.881074 3.068790 2.505015 4.089291 3.991023 0.000000 2.044187 6.178215 7.000724 4.095410 6.260556 5.908847 3.469504 2.155735 3.863291 1.094820 3.295975 5.480527 7.703205 4.262079 2.432063 2.508635 4.891187 4.110408 1.764090 0.000000 2.045592 5.381771 7.132975 4.110723 5.942824 6.056864 3.473576 3.863161 2.157967 3.296888 1.094624 5.038935 7.131067 4.266461 4.102539 4.893003 2.510671 2.429824 3.612011 4.082646 0.000000 2.068507 4.618713 5.469258 2.920030 4.569854 4.424946 2.864715 3.300224 2.180422 2.636393 1.096184 3.925512 5.855790 3.884821 3.989586 4.096309 2.497301 3.064187 2.429829 3.609014 1.766165 0.000000 3.522762 3.197531 3.538401 1.013246 2.537126 2.326304 2.114604 2.619922 2.960049 2.825641 3.135647 2.094462 3.992699 2.940212 3.679129 2.702603 3.251552 3.944145 2.287148 3.763895 4.165084 2.668480 0.000000 7.922332 3.576800 2.658345 4.325741 2.089186 2.796175 5.599511 6.563827 6.461075 7.262765 7.185545 3.196146 1.094177 5.576720 7.422074 6.257717 6.075177 7.322439 6.735994 8.128918 8.008220 6.649762 4.504041 0.000000 7.487380 2.418353 3.765034 3.970439 2.115251 3.464599 4.999294 6.257622 5.604883 7.079917 6.554129 2.590886 1.093135 4.811598 6.976384 6.197010 5.015716 6.353725 6.748111 8.050892 7.240872 6.178427 4.475185 1.777073 0.000000 7.615972 3.581336 2.655339 4.328430 2.089353 2.796090 5.603747 6.770247 6.057124 7.248297 6.638520 3.198845 1.094190 5.748427 7.653583 6.735634 5.450145 6.985015 6.681335 8.229968 7.288034 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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 -18.82885 -18.76038 -18.75297 -14.14740 -14.08041 -14.02797 -10.04469 -9.94560 -9.94399 -9.94113 -9.94045 -9.90362 -9.89517 -1.10235 -0.99700 -0.95953 -0.88875 -0.85934 -0.73371 -0.70801 -0.68408 -0.64514 -0.59503 -0.58978 -0.54966 -0.52149 -0.49900 -0.46709 -0.45897 -0.45147 -0.43845 -0.42952 -0.41357 -0.40813 -0.39641 -0.38868 -0.37543 -0.37307 -0.36794 -0.35533 -0.33992 -0.33113 -0.32311 -0.30686 -0.25687 -0.25414 -0.24638 -0.22343 -0.21928 -0.20464 -0.13387 -0.00175 0.03661 0.05452 0.07422 0.07754 0.08971 0.10390 0.11211 0.11739 0.12420 0.12841 0.13619 0.15539 0.15858 0.16319 0.16642 0.17765 0.18199 0.19038 0.19569 0.20259 0.21128 0.21653 0.22429 0.23135 0.24111 0.25115 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0.25850 0.51445 0.26195 0.51434 0.25239 0.51550 0.26505 0.52294 0.30304 0.52021 0.24696 0.52057 0.24823 0.52128 0.29345 0.49384 0.18416 0.51005 0.23582 0.50347 0.21386 0.51016 0.23669 -0.3485 -0.1416 0.4593 0.5936 -81.8138 -87.1706 -72.5212 1.9547 3.5942 2.7069 -1.3119 -6.6687 7.9806 1.9547 3.5942 2.7069 -73.7653 10.4945 -3.1884 21.2848 -42.5422 13.0103 1.7966 1.6037 3.0735 3.5784 -2944.0588 -723.2790 -340.2036 39.0322 41.5009 -6.1071 0.1675 -13.9710 -4.4281 -631.1380 -482.3742 -165.3749 33.0481 8.2815 -10.7923 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 0 174.09319999999997 AuxInfo=1/0/N:13,8,9,10,11,7,12,4,6,5,2,3,1/E:(2,3)(4,5)/CRV:7.3,9.2,11.1,12.1/rA:26OO1O1NNN2CCCCCC3CHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s1s8;s1s9;s2s4s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.501591 0.000000 6.769442 4.603275 0.000000 3.690351 2.344566 3.925941 0.000000 5.819089 2.360638 2.245916 2.374664 0.000000 5.634700 3.584572 1.280399 2.646251 1.391447 0.000000 2.958815 2.893144 5.401334 1.482253 3.774542 4.120997 0.000000 2.491586 4.348039 5.992386 2.475566 4.803529 4.765851 1.548009 0.000000 2.492827 3.382182 6.175277 2.514351 4.512899 4.935722 1.554485 2.539512 0.000000 1.469199 5.245056 6.056055 3.097990 5.272714 4.926689 2.557401 1.544506 2.925229 0.000000 1.476033 4.502247 6.217442 3.116065 5.008592 5.072053 2.552769 2.920407 1.539290 2.427827 0.000000 4.891269 1.262109 3.572468 1.367188 1.463297 2.431181 2.484989 3.745118 3.235610 4.449670 4.037278 0.000000 7.186832 2.853985 2.705836 3.743810 1.471676 2.507599 5.032759 6.182751 5.649198 6.721625 6.243951 2.554256 0.000000 3.919060 2.628197 5.875838 2.090500 4.024007 4.621665 1.105078 2.189844 2.175395 3.508923 3.493022 2.628352 5.094743 0.000000 2.757110 4.946288 7.067661 3.410051 5.751585 5.828543 2.162658 1.105209 2.818515 2.165673 3.333777 4.566408 7.070407 2.445184 0.000000 3.445855 4.572723 5.732848 2.670933 4.740293 4.581405 2.197630 1.107206 3.508490 2.190688 3.918908 3.866481 6.107515 2.579615 1.785984 0.000000 3.449481 2.822815 6.039529 2.712728 4.201462 4.862348 2.190051 3.497969 1.105509 3.919055 2.189098 2.951634 5.124847 2.542667 3.833098 4.350718 0.000000 2.767965 4.080806 7.232128 3.442647 5.500789 5.976554 2.172437 2.828429 1.106572 3.345929 2.171368 4.140105 6.586741 2.433612 2.657614 3.848804 1.786404 0.000000 2.121904 5.150880 5.155195 2.855707 4.697247 4.121557 2.884744 2.208265 3.363377 1.115568 2.715355 4.158225 6.159550 3.913509 3.103634 2.530634 4.170561 4.051758 0.000000 2.055784 6.274653 6.846575 4.106421 6.244137 5.783784 3.516870 2.196635 3.906028 1.102178 3.346529 5.471843 7.707259 4.349311 2.476944 2.569820 4.948380 4.135790 1.793644 0.000000 2.057284 5.216638 7.085351 4.133567 5.867567 5.992048 3.518517 3.905228 2.197254 3.341808 1.102011 4.906647 6.998320 4.337925 4.129738 4.950288 2.580513 2.489928 3.680392 4.106118 0.000000 2.125211 4.338098 5.335835 2.850829 4.366339 4.282688 2.856958 3.336160 2.193349 2.702899 1.113421 3.671952 5.594534 3.875717 4.021777 4.147730 2.517985 3.100058 2.511522 3.678899 1.799679 0.000000 3.664010 3.223778 3.397027 1.024856 2.471163 2.163086 2.196455 2.629863 3.171402 2.859401 3.332516 2.051377 3.941563 2.959563 3.706060 2.636588 3.496780 4.129256 2.283958 3.783501 4.390388 2.851074 0.000000 7.924816 3.609981 2.710765 4.362422 2.119996 2.820618 5.674988 6.687639 6.488558 7.293477 7.106964 3.273940 1.103710 5.662158 7.584673 6.436760 6.057055 7.401125 6.695364 8.208811 7.931071 6.464252 4.452247 0.000000 7.337756 2.336783 3.772108 3.909200 2.082312 3.378320 4.975463 6.284482 5.485253 6.982142 6.293020 2.560176 1.099017 4.850333 7.053050 6.297445 4.829251 6.316242 6.574963 8.004772 6.977305 5.788451 4.364741 1.811801 0.000000 7.525429 3.617780 2.697938 4.374509 2.119993 2.814180 5.694082 6.844285 6.107289 7.184107 6.505572 3.281190 1.103615 5.892094 7.770567 6.852519 5.511462 7.099300 6.531923 8.184586 7.162361 5.730997 4.460987 1.787043 1.812755 0.000000 1.4173181 0.4276899 0.3778830 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5074 LenP2D= 17339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.99D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -663.244130601172 -663.169684077060 0.074446524112 -663.186338529212 -0.016654452152 -661.099117290284 2.087221238928 -661.424879902850 -0.325762612566 -663.491662302180 -2.066782399330 -663.417025569002 0.074636733178 -663.563194559911 -0.146168990909 -663.579743680098 -0.016549120188 -663.580685473360 -0.000941793262 -663.580960647404 -0.000275174044 -663.581010538896 -0.000049891492 -663.581019957781 -0.000009418885 -663.581020865315 -0.000000907534 -663.581095010172 -0.000074144857 -663.581095159107 -0.000000148935 -663.581095034592 0.000000124514 -663.581095204490 -0.000000169898 -663.581095248994 -0.000000044503 -663.581095250356 -0.000000001362 -663.581095250487 -0.000000000131 -663.581095250516 -0.000000000030 -663.581095251 22 6.613062553504e+02 -3.238380839603e+03 1.070338361669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37094439e-01 -5.57273760e-02 1.80685928e-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 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032099711 0.007954022 -0.005362482 -0.008946053 -0.042968360 -0.000149242 -0.028462786 0.012617223 -0.004391638 -0.023242596 0.006779728 -0.001906585 -0.018979784 0.026994380 -0.002861568 0.035495526 -0.033444445 0.005208364 0.001631484 -0.013553653 0.005084275 0.001269568 0.000659491 0.003632959 0.006173299 -0.005434921 -0.004605393 -0.000599337 0.002078725 0.014685721 -0.007340173 -0.010864747 -0.010523887 0.040374476 0.034512562 0.004810197 -0.002202305 -0.001717874 -0.000501377 -0.003198080 -0.004522762 0.000716682 0.004322729 -0.002544640 0.001491170 -0.004468279 0.000759341 0.005471646 -0.005575747 -0.003342116 -0.001767318 0.004936695 -0.004308760 -0.000081973 -0.010630523 0.008724753 -0.001962321 0.005330381 0.003059028 0.000329738 0.005401731 0.000850891 -0.003205275 -0.010503987 0.006597586 -0.003559651 -0.006183778 0.008414772 0.000412270 -0.006930632 0.003025127 0.002270304 0.006218881 -0.003433698 0.001007971 -0.005990421 0.003108348 -0.004242587 0.042968360 0.012771749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -663.595334023445 -663.595356474883 -0.000022451438 -663.595351228762 0.000005246121 -663.595357333928 -0.000006105165 -663.595357554884 -0.000000220956 -663.595357616497 -0.000000061613 -663.595357626611 -0.000000010114 -663.595357627109 -0.000000000499 -663.595357627211 -0.000000000102 -663.595357627225 -0.000000000014 -663.595357627 10 6.606431460394e+02 -3.229865863642e+03 1.066463911002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 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 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 -18.804947 -18.765003 -18.762227 -14.134754 -14.093516 -14.043399 -10.053036 -9.959920 -9.952791 -9.946212 -9.945344 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85935 0.95032 0.89730 1.13147 1.24424 1.02677 0.36686 0.40334 0.22234 1.13252 0.85918 0.97388 0.85652 1.28959 1.02374 1.06609 0.44700 0.22808 0.39680 1.13274 0.85887 0.99131 0.93204 1.06354 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0.50532 0.23818 0.50118 0.22281 0.50533 0.23842 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 O O O N N N C C C C C C C H H H H H H H H H H H H H -0.234409 -0.273398 -0.244269 -0.404392 -0.160934 0.032229 -0.075220 -0.450125 -0.403818 -0.318432 -0.316942 0.340632 -0.625461 0.272766 0.228243 0.219654 0.238713 0.219305 0.176450 0.230265 0.227322 0.190667 0.342408 0.256492 0.276009 0.256243 0.00000 1.24680046e-01 -3.68019767e-01 3.40451679e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3169 -0.9354 0.8653 1.3131 -82.4068 -88.9064 -72.5699 2.8045 5.2064 1.8412 -1.1124 -7.6120 8.7244 2.8045 5.2064 1.8412 -66.6188 6.2236 -3.7185 26.0298 -46.9501 11.0330 0.2882 0.8677 4.1025 8.1602 -2858.1246 -751.1215 -352.4737 49.1640 69.8209 8.0484 -25.7045 -12.0852 -24.0459 -640.1694 -479.7245 -171.3836 21.4277 14.6168 -11.2283 0 -663.5953576 6.716E-9 6.145E-5 -0.8270604,-5.6593497,6.4864101,2.0850977,3.8708381,1.3689142 C01 [X(C7H13N3O3)] 0.12468 -0.3680198 0.3404517 @ 0.000141292 0.000053919 -0.000008031 0.000038676 -0.000070014 -0.000000606 0.000038930 -0.000003250 -0.000004876 -0.000061465 0.000015831 -0.000038666 0.000180694 -0.000076782 0.000034020 -0.000020805 0.000010698 0.000015882 0.000113412 -0.000019003 0.000032190 -0.000031671 0.000020952 -0.000066831 -0.000018362 0.000068366 0.000003109 -0.000141491 0.000013289 0.000128317 -0.000191887 -0.000133167 -0.000077562 -0.000210417 0.000176396 -0.000030530 -0.000004607 -0.000030061 0.000017350 -0.000016186 0.000012366 -0.000006365 -0.000017960 -0.000008437 0.000003103 0.000015070 -0.000003242 -0.000007132 0.000014650 -0.000001393 0.000017771 -0.000010169 0.000002197 0.000010880 0.000058633 -0.000032626 -0.000010633 0.000006160 -0.000019209 -0.000014176 0.000011402 0.000003149 0.000025337 0.000068943 -0.000008831 0.000019530 0.000028170 -0.000005899 0.000003514 0.000020650 0.000028146 -0.000022398 -0.000022061 0.000026998 -0.000009960 0.000010401 -0.000020391 -0.000013237 174.09319999999997 AuxInfo=1/0/N:13,8,9,10,11,7,12,4,6,5,2,3,1/E:(2,3)(4,5)/CRV:7.3,9.2,11.1,12.1/rA:26OO1O1NNN2CCCCCC3CHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s1s8;s1s9;s2s4s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000097349 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.09319999999997 0 1 AuxInfo=1/0/N:13,8,9,10,11,7,12,4,6,5,2,3,1/E:(2,3)(4,5)/CRV:7.3,9.2,11.1,12.1/rA:26OO1O1NNN2CCCCCC3CHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s1s8;s1s9;s2s4s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22513.inp" -scrdir="/scratch/" chk=000097349-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097349 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 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000410 0.000123 0.064224 0.020768 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.229868e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 839.1634896538 156 364 156 50 50 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 26 26 26 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 0 174.09319999999997 AuxInfo=1/0/N:13,8,9,10,11,7,12,4,6,5,2,3,1/E:(2,3)(4,5)/CRV:7.3,9.2,11.1,12.1/rA:26OO1O1NNN2CCCCCC3CHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s1s8;s1s9;s2s4s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.501591 0.000000 6.769442 4.603276 0.000000 3.690350 2.344567 3.925941 0.000000 5.819089 2.360638 2.245916 2.374664 0.000000 5.634699 3.584572 1.280400 2.646250 1.391447 0.000000 2.958815 2.893145 5.401335 1.482253 3.774542 4.120997 0.000000 2.491585 4.348039 5.992385 2.475565 4.803528 4.765851 1.548009 0.000000 2.492828 3.382182 6.175277 2.514350 4.512899 4.935721 1.554485 2.539511 0.000000 1.469199 5.245056 6.056055 3.097989 5.272714 4.926689 2.557400 1.544505 2.925229 0.000000 1.476033 4.502246 6.217442 3.116064 5.008592 5.072053 2.552769 2.920406 1.539289 2.427826 0.000000 4.891269 1.262110 3.572468 1.367188 1.463296 2.431181 2.484989 3.745118 3.235610 4.449670 4.037278 0.000000 7.186831 2.853985 2.705836 3.743809 1.471675 2.507598 5.032759 6.182751 5.649197 6.721624 6.243950 2.554256 0.000000 3.919060 2.628198 5.875839 2.090501 4.024007 4.621665 1.105079 2.189844 2.175395 3.508923 3.493021 2.628353 5.094743 0.000000 2.757110 4.946288 7.067660 3.410051 5.751585 5.828542 2.162657 1.105209 2.818515 2.165672 3.333776 4.566408 7.070406 2.445184 0.000000 3.445854 4.572724 5.732848 2.670933 4.740294 4.581405 2.197631 1.107206 3.508490 2.190687 3.918907 3.866481 6.107515 2.579616 1.785984 0.000000 3.449481 2.822815 6.039529 2.712728 4.201462 4.862347 2.190050 3.497969 1.105509 3.919054 2.189098 2.951634 5.124846 2.542667 3.833097 4.350718 0.000000 2.767965 4.080806 7.232127 3.442647 5.500788 5.976553 2.172436 2.828429 1.106571 3.345929 2.171367 4.140105 6.586741 2.433612 2.657613 3.848804 1.786403 0.000000 2.121904 5.150881 5.155195 2.855707 4.697247 4.121557 2.884744 2.208265 3.363377 1.115569 2.715354 4.158225 6.159549 3.913510 3.103634 2.530634 4.170560 4.051758 0.000000 2.055783 6.274653 6.846575 4.106421 6.244137 5.783784 3.516870 2.196635 3.906028 1.102179 3.346529 5.471843 7.707258 4.349311 2.476944 2.569820 4.948380 4.135790 1.793644 0.000000 2.057284 5.216638 7.085351 4.133566 5.867567 5.992047 3.518517 3.905227 2.197254 3.341808 1.102011 4.906647 6.998319 4.337925 4.129738 4.950287 2.580513 2.489927 3.680391 4.106117 0.000000 2.125210 4.338098 5.335836 2.850828 4.366340 4.282688 2.856958 3.336159 2.193349 2.702898 1.113421 3.671953 5.594534 3.875717 4.021777 4.147729 2.517985 3.100057 2.511522 3.678899 1.799678 0.000000 3.664009 3.223779 3.397027 1.024856 2.471163 2.163086 2.196455 2.629862 3.171401 2.859401 3.332515 2.051377 3.941563 2.959564 3.706059 2.636588 3.496779 4.129255 2.283957 3.783501 4.390388 2.851074 0.000000 7.924815 3.609981 2.710764 4.362422 2.119995 2.820617 5.674988 6.687638 6.488557 7.293477 7.106963 3.273940 1.103710 5.662158 7.584672 6.436760 6.057055 7.401124 6.695363 8.208811 7.931070 6.464252 4.452247 0.000000 7.337755 2.336782 3.772108 3.909200 2.082311 3.378319 4.975463 6.284481 5.485253 6.982141 6.293019 2.560175 1.099017 4.850332 7.053049 6.297445 4.829250 6.316241 6.574962 8.004772 6.977304 5.788451 4.364740 1.811802 0.000000 7.525428 3.617780 2.697938 4.374509 2.119993 2.814180 5.694082 6.844284 6.107288 7.184106 6.505571 3.281189 1.103616 5.892095 7.770566 6.852519 5.511461 7.099299 6.531922 8.184586 7.162360 5.730997 4.460987 1.787044 1.812755 0.000000 C7H13N3O3 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 0 174.09319999999997 AuxInfo=1/0/N:13,8,9,10,11,7,12,4,6,5,2,3,1/E:(2,3)(4,5)/CRV:7.3,9.2,11.1,12.1/rA:26OO1O1NNN2CCCCCC3CHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s1s8;s1s9;s2s4s5;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4173182 0.4276899 0.3778830 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5074 LenP2D= 17339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.99D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -663.260287552225 -663.291319067870 -0.031031515645 -663.371819650156 -0.080500582286 -662.662409892005 0.709409758151 -663.543262423104 -0.880852531099 -663.575733037343 -0.032470614239 -663.590548589771 -0.014815552428 -663.594378547656 -0.003829957886 -663.595210103044 -0.000831555387 -663.595230124673 -0.000020021629 -663.595362910989 -0.000132786316 -663.595360900920 0.000002010069 -663.595363280769 -0.000002379849 -663.595363280468 0.000000000302 -663.595363330140 -0.000000049673 -663.595363339671 -0.000000009531 -663.595363340547 -0.000000000876 -663.595363340545 0.000000000002 -663.595363340559 -0.000000000014 -663.595363341 19 6.606432094756e+02 -3.229866109826e+03 1.066464047356e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 402653184 MDV= 327571062 LenX= 327571062 LenY= 327546285 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930968. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.54D-15 1.23D-09 XBig12= 2.55D+02 1.05D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.54D-15 1.23D-09 XBig12= 2.06D+02 3.80D+00. 78 vectors produced by pass 2 Test12= 6.54D-15 1.23D-09 XBig12= 4.68D-01 8.36D-02. 78 vectors produced by pass 3 Test12= 6.54D-15 1.23D-09 XBig12= 2.31D-04 1.94D-03. 48 vectors produced by pass 4 Test12= 6.54D-15 1.23D-09 XBig12= 5.29D-08 3.52D-05. 5 vectors produced by pass 5 Test12= 6.54D-15 1.23D-09 XBig12= 3.84D-12 2.23D-07. 2 vectors produced by pass 6 Test12= 6.54D-15 1.23D-09 XBig12= 5.45D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 367 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.120 5.367 113.299 5.970 -1.344 80.578 195.985 24.781 261.247 13.207 3.522 125.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1003.200S 2017-06-28T11:54:17.000+02:00 -18.80495 -18.76499 -18.76222 -14.13475 -14.09351 -14.04340 -10.05303 -9.95994 -9.95280 -9.94620 -9.94534 -9.91576 -9.90573 -1.06895 -0.98813 -0.93680 -0.89598 -0.86531 -0.73804 -0.70277 -0.70020 -0.63980 -0.59532 -0.58771 -0.54952 -0.52561 -0.49049 -0.46246 -0.46018 -0.45077 -0.43276 -0.42969 -0.41255 -0.40236 -0.39137 -0.37941 -0.37314 -0.37043 -0.35808 -0.35386 -0.34212 -0.33787 -0.32540 -0.30644 -0.26197 -0.25847 -0.24697 -0.23693 -0.20992 -0.20775 -0.12512 -0.01623 0.04258 0.05432 0.06529 0.08179 0.09363 0.09988 0.10042 0.10950 0.11253 0.12452 0.12634 0.14168 0.14470 0.15487 0.15789 0.16721 0.17327 0.17811 0.18563 0.19177 0.19910 0.21060 0.21497 0.21901 0.23307 0.23863 0.26239 0.27492 0.28230 0.29780 0.29973 0.30912 0.31817 0.33874 0.34537 0.35276 0.36058 0.37346 0.38098 0.40596 0.41032 0.42331 0.44141 0.45601 0.45667 0.46673 0.48891 0.50244 0.54628 0.56228 0.58057 0.59518 0.60353 0.61849 0.62904 0.70165 0.72076 0.74600 0.75531 0.78545 0.81315 0.83441 0.84346 0.86749 0.89105 0.91283 0.92651 0.93715 0.95330 0.99567 1.00903 1.03631 1.04752 1.05909 1.06396 1.09957 1.10573 1.12618 1.12886 1.16095 1.16777 1.20445 1.22617 1.25786 1.30343 1.37669 1.43507 1.46694 1.66313 1.66803 1.70907 22.34488 22.43356 22.53116 22.54704 22.57374 22.63476 22.65379 31.29015 31.43699 31.48374 41.48239 41.52009 41.53084 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 O O O N N N C C C C C C C H H H H H H H H H H H H H -0.234534 -0.273468 -0.244257 -0.404329 -0.161033 0.032225 -0.075847 -0.449957 -0.403503 -0.318257 -0.316623 0.340804 -0.625328 0.272871 0.228213 0.219650 0.238670 0.219190 0.176402 0.230253 0.227280 0.190530 0.342415 0.256469 0.275957 0.256206 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 O N N N C C C C C C C -0.234534 -0.273468 -0.244257 -0.061914 -0.161033 0.032225 0.197024 -0.002094 0.054358 0.088398 0.101186 0.340804 0.163303 0.00000 -1.21800706e-01 -3.15950894e-01 -3.90297235e-01 1.28120497e+02 5.36696066e+00 1.13299184e+02 5.97018256e+00 -1.34361850e+00 8.05782113e+01 -11.8210 -0.0008 -0.0005 -0.0004 7.7752 10.5366 24.9640 56.5626 81.7167 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 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 24.5270 56.5367 81.6542 96.6692 136.1734 160.7730 188.0771 221.3661 235.9196 289.0140 317.9934 366.5055 380.0343 393.9870 438.6109 467.7169 491.1093 508.3177 650.7913 662.2092 710.2876 745.7209 785.6992 798.3699 818.3698 860.8955 875.7915 926.3454 959.4498 1006.4938 1012.8912 1030.7151 1036.6393 1114.4266 1117.0402 1120.7365 1151.7892 1171.1569 1190.0260 1195.6846 1252.7488 1265.6911 1278.4440 1304.3978 1333.8382 1340.3123 1347.8253 1359.5808 1362.1322 1379.1450 1413.6685 1441.4544 1454.4133 1462.5567 1462.7558 1465.7632 1471.6285 1488.3215 1661.5727 2910.3144 2938.6759 2997.5197 3001.1994 3005.1620 3028.7822 3063.0815 3067.2771 3077.3730 3082.8060 3090.1338 3146.7047 3495.8028 4.5897 5.1144 4.3649 4.7880 1.1031 4.6641 3.9251 2.8986 6.0921 3.4362 3.1954 2.0941 3.1076 5.2190 4.1741 5.1983 4.7525 2.5879 1.1134 2.4803 8.6907 5.2656 4.1705 1.6076 4.7691 3.3607 2.8002 2.7251 2.8054 1.9607 1.5685 2.9893 2.3734 2.6451 1.3357 2.0329 2.3595 1.1909 1.5040 2.2623 1.3529 2.3161 1.3937 1.5680 1.4729 1.3132 1.3529 8.1670 1.3291 1.2865 1.1873 1.0907 1.0975 1.0460 1.0966 1.1869 1.0729 1.6490 10.0890 1.0709 1.0694 1.0625 1.0612 1.0335 1.0851 1.1002 1.1012 1.0933 1.0960 1.1009 1.1011 1.0772 0.0016 0.0096 0.0171 0.0264 0.0121 0.0710 0.0818 0.0837 0.1998 0.1691 0.1904 0.1657 0.2644 0.4773 0.4731 0.6700 0.6753 0.3940 0.2778 0.6408 2.5833 1.7253 1.5169 0.6037 1.8819 1.4675 1.2654 1.3778 1.5216 1.1703 0.9481 1.8711 1.5027 1.9355 0.9820 1.5044 1.8442 0.9624 1.2549 1.9056 1.2510 2.1861 1.3421 1.5718 1.5439 1.3899 1.4480 8.8946 1.4529 1.4417 1.3979 1.3353 1.3678 1.3183 1.3825 1.5025 1.3690 2.1521 16.4110 5.3442 5.4413 5.6247 5.6317 5.4992 5.8648 6.0820 6.1044 6.1003 6.1371 6.1940 6.4235 7.7558 0.1424 0.5675 0.2545 13.3998 0.7944 4.3479 4.5889 3.3650 15.2399 10.1875 9.7676 6.0926 4.6142 1.9915 1.9365 4.4226 1.2365 6.3182 85.6030 8.8424 14.9744 37.8683 6.0290 0.4407 14.0061 18.4514 30.7671 162.4384 58.7086 4.7467 4.0161 56.7527 12.8225 27.8517 0.9904 0.8705 63.4380 4.3892 39.9616 4.9581 15.7494 8.6798 6.1078 10.5323 15.1242 12.2062 3.1623 141.7149 2.5725 0.8260 36.4567 23.2310 30.2352 22.4120 15.4076 83.8314 3.8904 397.5853 228.7598 68.2180 68.9352 20.2934 17.0818 13.5384 24.9708 25.2135 31.9772 35.8985 40.9362 13.0854 0.2438 37.9010 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.09 -0.07 0.07 -0.02 -0.19 -0.06 0.00 0.19 0.00 -0.04 0.05 0.02 -0.01 -0.04 -0.04 -0.02 0.16 0.00 -0.06 0.11 0.00 -0.14 -0.01 -0.01 0.07 0.16 -0.01 -0.04 -0.13 -0.03 0.17 0.03 0.03 -0.02 -0.07 0.05 0.01 -0.19 0.01 -0.13 0.20 0.00 -0.18 0.05 0.01 -0.23 -0.05 -0.01 0.14 0.24 -0.01 0.03 0.22 -0.02 0.01 -0.19 -0.01 -0.09 -0.20 -0.04 0.25 0.06 -0.04 0.21 -0.01 -0.04 -0.04 0.17 0.00 0.14 -0.19 0.09 0.01 -0.32 0.09 -0.09 -0.17 0.21 0.09 0.11 -0.02 -0.03 0.00 -0.16 0.02 0.13 -0.01 -0.05 -0.23 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