Gaussian 09 GINC-KIMIK2020 CBGUSER 000069274 EM64L-G09RevD.01 3-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 126.0917 0 1 AuxInfo=1/0/N:9,5,6,7,8,3,4,10,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19O1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15739.inp" -scrdir="/scratch/" chk=000069274.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 000069274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 18 19 5 6 9 7 8 10 7 11 8 12 13 14 15 16 17 1.2436 1.3919 1.0117 1.0152 1.3948 1.3947 1.4915 1.3948 1.3949 1.4544 1.3949 1.087 1.3949 1.0868 1.0832 1.0868 1.0953 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 18 5 5 6 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 3 3 3 15 15 16 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 18 19 19 6 9 9 8 10 10 7 11 11 8 12 12 5 13 13 6 14 14 15 16 17 16 17 17 2 4 4 126.0037 119.2592 114.7369 120.0018 119.975 120.0232 120.0059 120.0148 119.9793 120.0036 120.6173 119.3791 120.0029 120.6829 119.3141 119.9927 123.9945 116.0128 119.9932 121.3739 118.6328 111.1708 111.125 110.0734 106.9872 108.6755 108.7075 120.8424 121.4197 117.7317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 6 6 9 9 5 5 9 9 5 5 5 6 6 6 8 8 10 10 7 7 10 10 7 7 8 8 3 3 11 11 3 3 12 12 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 8 8 8 8 1 4 1 4 7 11 7 11 8 12 8 12 15 16 17 15 16 17 5 13 5 13 6 14 6 14 1 2 1 2 4 13 4 13 4 14 4 14 179.7116 0.6014 -0.434 -179.5441 0.0095 179.8911 179.9577 -0.1607 0.0 -179.8965 -179.9482 0.1553 -150.1826 -31.1367 89.3455 29.7656 148.8115 -90.7063 0.0095 -179.9373 179.9229 -0.0239 0.0 179.9697 -179.9135 0.0562 -179.0996 0.0052 0.8139 179.9186 -0.0142 179.9367 -179.8973 0.0536 -0.0047 -179.9752 179.8932 -0.0773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2946 LenP2D= 10720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 6.97D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00870 0.01370 0.01630 0.01797 0.01799 0.01912 0.02131 0.02153 0.02156 0.02156 0.02157 0.02157 0.02157 0.04818 0.06967 0.07315 0.11183 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16110 0.16278 0.22015 0.22954 0.24257 0.24573 0.24994 0.25084 0.31048 0.33737 0.34157 0.34203 0.34302 0.35129 0.35173 0.35185 0.35663 0.39548 0.42126 0.43044 0.44774 0.45428 0.46179 0.46347 0.46829 0.47627 0.50359 0.84751 RFO step: Lambda=-5.21014415D-06. 1 2 3 0.00226547 0.00000549 0.00000000 0.00000538 0.00000445 0.00000445 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.40239 2.62079 1.92026 1.92580 2.68154 2.68261 2.86695 2.68174 2.67976 2.85058 2.66386 2.07268 2.65958 2.07252 2.07282 2.06929 2.08612 2.08648 2.09308 2.15438 2.04807 2.08073 2.05915 2.11035 2.11351 2.06779 2.17417 2.04123 2.11450 2.08224 2.08645 2.11313 2.08239 2.08767 2.10418 2.11853 2.06047 2.10761 2.05225 2.12332 1.94556 1.94781 1.93409 1.88961 1.87151 1.87189 2.10476 2.12499 2.05342 -3.14157 0.00689 -0.00264 -3.13737 0.00620 -3.13417 -3.11523 0.02758 -0.00640 3.13366 3.11499 -0.02813 -2.64690 -0.53158 1.55334 0.51549 2.63081 -1.56746 -0.00047 3.13811 -3.13961 -0.00103 0.00026 -3.13751 3.13959 0.00182 -3.13141 0.00323 0.01261 -3.13594 -0.00285 -3.14153 3.13752 -0.00116 0.00326 3.14088 -3.13680 0.00082 -0.00005 0.00045 0.00036 -0.00015 0.00013 0.00028 0.00047 0.00017 0.00011 -0.00012 0.00075 -0.00004 0.00050 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00030 0.00001 -0.00031 -0.00005 0.00008 -0.00002 -0.00004 -0.00031 0.00034 -0.00006 0.00003 0.00003 0.00008 -0.00003 -0.00005 0.00006 0.00010 -0.00016 0.00001 0.00014 -0.00015 0.00015 0.00011 0.00004 -0.00020 -0.00007 -0.00005 0.00013 0.00027 -0.00040 0.00019 -0.00012 0.00015 -0.00017 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00003 0.00006 -0.00002 0.00002 0.00005 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00017 0.00015 -0.00018 0.00014 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00022 0.00061 0.00067 0.00020 0.00069 0.00034 0.00108 0.00054 -0.00019 -0.00048 0.00093 0.00007 0.00109 0.00008 0.00031 0.00012 0.00028 0.00031 0.00002 0.00302 -0.00109 -0.00193 -0.00026 0.00025 0.00002 -0.00008 -0.00095 0.00103 0.00002 0.00053 -0.00054 0.00011 0.00069 -0.00081 0.00007 0.00020 -0.00026 0.00014 0.00186 -0.00200 -0.00011 -0.00018 0.00050 -0.00084 0.00034 0.00031 0.00039 0.00117 -0.00162 0.00377 -0.00255 0.00297 -0.00335 -0.00043 -0.00066 -0.00101 -0.00124 0.00043 0.00071 0.00102 0.00130 0.00018 -0.00111 -0.00051 -0.00042 -0.00171 -0.00111 0.00016 0.00008 0.00004 -0.00004 -0.00015 -0.00021 -0.00004 -0.00010 -0.00349 0.00291 -0.00361 0.00279 0.00013 0.00021 0.00037 0.00044 -0.00015 -0.00008 -0.00043 -0.00036 -0.00042 0.00046 0.00004 -0.00037 -0.00040 0.00003 0.00032 -0.00007 0.00009 -0.00006 0.00061 -0.00020 0.00014 -0.00022 -0.00038 -0.00021 -0.00020 -0.00026 -0.00015 -0.00018 0.00095 -0.00077 0.00006 0.00004 -0.00009 -0.00022 -0.00022 0.00044 -0.00022 -0.00024 0.00046 0.00014 -0.00045 0.00031 0.00026 0.00065 -0.00092 -0.00002 -0.00022 0.00024 0.00070 0.00056 0.00000 -0.00083 -0.00031 -0.00020 -0.00041 -0.00006 0.00046 0.00011 -0.00009 0.00011 -0.00009 0.00004 0.00004 -0.00030 -0.00030 -0.00004 0.00000 0.00030 0.00034 0.00172 0.00153 0.00165 0.00137 0.00118 0.00130 -0.00014 -0.00010 -0.00036 -0.00031 0.00014 -0.00006 0.00034 0.00014 0.00006 0.00026 -0.00015 0.00005 0.00005 0.00001 0.00005 0.00001 -0.00005 0.00016 -0.00009 0.00011 -0.00020 0.00107 0.00071 -0.00017 0.00028 0.00037 0.00140 0.00047 -0.00010 -0.00054 0.00154 -0.00013 0.00123 -0.00014 -0.00007 -0.00009 0.00007 0.00005 -0.00013 0.00283 -0.00013 -0.00270 -0.00019 0.00028 -0.00008 -0.00030 -0.00118 0.00148 -0.00021 0.00029 -0.00008 0.00025 0.00024 -0.00049 0.00033 0.00085 -0.00118 0.00012 0.00164 -0.00176 0.00059 0.00037 0.00050 -0.00167 0.00003 0.00010 0.00001 0.00114 -0.00113 0.00389 -0.00264 0.00308 -0.00344 -0.00039 -0.00062 -0.00131 -0.00154 0.00039 0.00072 0.00132 0.00164 0.00190 0.00042 0.00114 0.00095 -0.00052 0.00019 0.00002 -0.00001 -0.00032 -0.00035 -0.00001 -0.00027 0.00029 0.00004 -0.00343 0.00318 -0.00376 0.00285 0.00019 0.00022 0.00042 0.00045 -0.00020 0.00008 -0.00052 -0.00025 2.40219 2.62186 1.92096 1.92562 2.68182 2.68298 2.86834 2.68221 2.67966 2.85004 2.66540 2.07256 2.66081 2.07238 2.07275 2.06920 2.08619 2.08654 2.09295 2.15721 2.04794 2.07803 2.05896 2.11063 2.11343 2.06749 2.17300 2.04270 2.11429 2.08252 2.08637 2.11338 2.08263 2.08718 2.10451 2.11938 2.05929 2.10773 2.05388 2.12157 1.94614 1.94818 1.93460 1.88794 1.87154 1.87199 2.10477 2.12613 2.05229 -3.13768 0.00426 0.00044 -3.14081 0.00581 -3.13479 -3.11654 0.02604 -0.00601 3.13438 3.11631 -0.02649 -2.64500 -0.53116 1.55448 0.51644 2.63028 -1.56727 -0.00045 3.13810 -3.13993 -0.00138 0.00025 -3.13778 3.13989 0.00186 -3.13484 0.00641 0.00885 -3.13309 -0.00267 -3.14132 3.13793 -0.00072 0.00307 3.14095 -3.13732 0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000752 0.000173 0.007259 0.002266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.410213e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 18 19 5 6 9 7 8 10 7 11 8 12 13 14 15 16 17 1.2713 1.3869 1.0162 1.0191 1.419 1.4196 1.5171 1.4191 1.4181 1.5085 1.4097 1.0968 1.4074 1.0967 1.0969 1.095 1.1039 1.1041 1.1076 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 10 10 18 5 5 6 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 3 3 3 15 15 16 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 18 19 19 6 9 9 8 10 10 7 11 11 8 12 12 5 13 13 6 14 14 15 16 17 16 17 17 2 4 4 123.4369 117.3458 119.2171 117.9807 120.914 121.095 118.4754 124.5708 116.9536 121.1519 119.3034 119.5447 121.0732 119.3122 119.6145 120.5607 121.3827 118.0564 120.7571 117.5851 121.6574 111.4721 111.6013 110.8154 108.2668 107.2294 107.2514 120.5938 121.7528 117.6522 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004 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 18 18 19 19 6 6 9 9 5 5 9 9 5 5 5 6 6 6 8 8 10 10 7 7 10 10 7 7 8 8 3 3 11 11 3 3 12 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 10 10 10 10 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 8 8 8 1 4 1 4 7 11 7 11 8 12 8 12 15 16 17 15 16 17 5 13 5 13 6 14 6 14 1 2 1 2 4 13 4 13 4 14 4 -179.9985 0.395 -0.1515 -179.758 0.355 -179.5749 -178.4896 1.5805 -0.3666 179.5458 178.4758 -1.6118 -151.6562 -30.4574 88.9996 29.5354 150.7342 -89.8088 -0.0268 179.8007 -179.8863 -0.0588 0.0151 -179.766 179.8853 0.1042 -179.4163 0.1853 0.7223 -179.6761 -0.1634 -179.9965 179.7664 -0.0667 0.1869 179.959 -179.7252 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0002|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,5,6,7,8,3,4,10,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19O1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.293154 0.000000 5.005877 5.044700 0.000000 2.355272 2.436455 2.789681 0.000000 4.769274 4.194754 1.394838 2.415899 0.000000 4.197216 4.852443 1.394716 2.416013 2.415846 0.000000 3.604161 2.799847 2.416061 1.394804 1.394939 2.789778 0.000000 2.803567 3.713442 2.415951 1.394924 2.789705 1.394943 2.416047 0.000000 6.471240 6.501123 1.491459 4.281139 2.499759 2.500260 3.781741 3.782047 0.000000 1.243584 1.391859 4.244032 1.454352 3.746814 3.746621 2.467804 2.467466 5.735490 0.000000 5.718495 4.817413 2.161376 3.396769 1.087004 3.405031 2.148299 3.876663 2.717108 4.614353 0.000000 4.851733 5.815068 2.161802 3.396267 3.405307 1.086817 3.876538 2.147450 2.719052 4.613213 4.310623 0.000000 3.990355 2.511431 3.369056 2.192785 2.108215 3.871091 1.083209 3.422686 4.607644 2.751755 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-0.01534 -0.03092 -0.01321 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13246 0.85925 0.96950 0.84831 1.25887 1.11263 1.02740 0.39236 0.28586 0.37865 1.15911 0.83130 0.82388 0.72993 0.98593 0.97046 1.19053 0.23507 0.16902 0.55668 1.17439 0.81400 0.76427 0.34183 0.91822 0.93227 0.74453 -0.12732 -0.24207 0.20037 1.17427 0.81391 0.75993 0.38944 0.91333 0.93553 0.80458 -0.06410 -0.27444 0.22408 1.17434 0.81401 0.75092 0.53757 0.92946 0.93625 0.77190 0.11653 0.16012 0.24311 1.17435 0.81402 0.75210 0.54005 0.93321 0.93610 0.76751 0.09353 0.14442 0.24653 1.17434 0.81398 0.75300 0.52778 0.93865 0.93642 0.76040 0.08293 0.08714 0.24861 1.17436 0.81398 0.75567 0.54718 0.93724 0.95518 0.73313 0.08076 0.15764 0.21072 1.17415 0.81430 0.72569 0.71664 0.88333 0.94142 0.93220 0.14110 0.24662 0.23184 1.17450 0.81398 0.79561 0.18902 0.92879 0.84392 0.74023 0.13708 0.05851 0.16610 0.52064 0.23979 0.51995 0.23670 0.52628 0.27776 0.51363 0.20669 0.51346 0.25847 0.51364 0.26042 0.51115 0.24779 0.49917 0.19130 0.49162 0.17717 2.4788 -3.5497 -0.0328 4.3296 -55.0962 -51.9806 -62.3239 11.8565 -0.1873 0.0421 1.3707 4.4863 -5.8570 11.8565 -0.1873 0.0421 -1.1021 -6.5561 -0.8935 -1.7043 -35.3986 -0.2182 -3.0594 3.6089 0.7294 -0.0474 -1573.8715 -369.5562 -71.6901 114.2619 -0.3627 21.5650 -0.0507 -3.3868 -0.0348 -330.5214 -300.2725 -91.1691 0.4740 2.6945 -9.3092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,5,6,7,8,3,4,10,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19O1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.309594 0.000000 5.114005 5.208551 0.000000 2.431056 2.478038 2.865282 0.000000 4.887668 4.366429 1.419008 2.456683 0.000000 4.233606 4.931476 1.419576 2.456203 2.432895 0.000000 3.735906 2.957958 2.463791 1.419115 1.409655 2.814670 0.000000 2.826223 3.744830 2.461360 1.418068 2.812153 1.407388 2.437982 0.000000 6.597052 6.699468 1.517122 4.382176 2.554849 2.557620 3.854873 3.854058 0.000000 1.271291 1.386862 4.371503 1.508462 3.870724 3.805810 2.592045 2.495106 5.888103 0.000000 5.860542 5.026898 2.177176 3.446102 1.096818 3.429086 2.171392 3.908951 2.757109 4.759393 0.000000 4.868966 5.885452 2.177709 3.445443 3.428968 1.096729 3.911375 2.170036 2.761571 4.665078 4.338580 0.000000 4.123164 2.681236 3.440405 2.199606 2.155182 3.911008 1.096888 3.446018 4.709503 2.862628 2.466449 5.007719 0.000000 2.435157 4.014700 3.461763 2.155943 3.906877 2.190316 3.418837 1.095019 4.745966 2.635553 5.003604 2.524150 4.340351 0.000000 6.921416 7.314484 2.178630 4.902204 3.429674 2.721336 4.612636 4.109524 1.103927 6.369210 3.753978 2.514235 5.546365 4.832928 0.000000 7.231829 7.045762 2.180388 4.903075 2.723547 3.430323 4.113216 4.610306 1.104119 6.398363 2.517451 3.754023 4.789098 5.573287 1.789364 0.000000 7.044487 7.147359 2.173185 4.873661 3.078668 3.087269 4.342157 4.345664 1.107610 6.351342 3.184994 3.199860 5.152179 5.196368 1.780391 1.780797 0.000000 3.240422 1.016156 5.076103 2.691517 4.011624 5.081975 2.642573 4.091996 6.497082 2.123445 4.480558 6.118223 2.019860 4.587943 7.219247 6.705525 6.935432 0.000000 2.509149 1.019087 6.193944 3.398840 5.384793 5.821370 3.976787 4.553188 7.694295 2.064069 6.037015 6.720863 3.654351 4.639089 8.278698 8.058728 8.133444 1.755579 0.000000 3.6400957 0.7653979 0.6349745 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2939 LenP2D= 10637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 7.83D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -439.439934502570 -439.388822786481 0.051111716088 -439.569653495622 -0.180830709141 -439.589745332251 -0.020091836629 -439.662478198346 -0.072732866095 -439.668361995936 -0.005883797590 -439.668776170676 -0.000414174740 -439.668875398065 -0.000099227390 -439.668879970922 -0.000004572857 -439.668828123347 0.000051847575 -439.668828235264 -0.000000111917 -439.668828292432 -0.000000057168 -439.668828372482 -0.000000080050 -439.668828376374 -0.000000003891 -439.668828376682 -0.000000000308 -439.668828376795 -0.000000000114 -439.668828376798 -0.000000000003 -439.668828376806 -0.000000000008 -439.668828377 18 4.380893246779e+02 -1.996477070714e+03 6.329004787975e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25688030. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.75226871e-01 -1.39656084e+00 -1.29200194e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.023855688 0.031961693 0.000364959 -0.006861842 -0.004816559 0.000442767 0.016304308 -0.000424673 0.002231867 0.000797398 -0.010888201 0.000705892 -0.004382372 -0.008551241 -0.000368760 -0.006162761 0.007749417 -0.000370993 0.014738021 -0.010522114 -0.000645961 0.004280764 0.014810509 -0.000602974 0.007866668 -0.000187942 0.004091834 -0.012702054 -0.020634833 -0.001416008 0.004746307 -0.004417760 0.000393887 0.004574139 0.004323936 0.000427642 -0.006822196 -0.004758652 0.000113006 -0.008239285 0.001129900 0.000125054 0.003457004 0.005262848 0.000196377 0.003509516 -0.005425675 0.000304810 0.006033320 -0.000133787 -0.006134639 0.006399961 -0.001213113 0.000172479 -0.003681209 0.006736248 -0.000031237 0.031961693 0.008328893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -439.678029188411 -439.678189522107 -0.000160333695 -439.678186077721 0.000003444385 -439.678190907910 -0.000004830188 -439.678170263057 0.000020644853 -439.678169904371 0.000000358685 -439.678170496940 -0.000000592569 -439.678170507851 -0.000000010911 -439.678170545794 -0.000000037942 -439.678170547825 -0.000000002031 -439.678170547925 -0.000000000100 -439.678170547944 -0.000000000019 -439.678170547943 0.000000000001 -439.678170548 13 4.374639540498e+02 -1.979100776131e+03 6.245979018201e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25686108. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 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 -18.727353 -14.020370 -10.003757 -9.926571 -9.921564 -9.921142 -9.912991 -9.909095 -9.908156 -9.899511 -0.940127 -0.824997 -0.786676 -0.712968 -0.682284 -0.638186 -0.567696 -0.556274 -0.521596 -0.502561 -0.456507 -0.423493 -0.412950 -0.386673 -0.381283 -0.378848 -0.365995 -0.349958 -0.342091 -0.315602 -0.312720 -0.301299 -0.235808 -0.226687 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0.955490 1.204245 1.256476 1.613904 1.710032 1.568922 1.139326 1.431821 1.235517 1.551400 1.638055 2.372787 1.670287 1.371732 1.902174 1.357161 1.114871 1.165805 1.225928 1.715211 1.059254 1.285926 1.365080 1.072293 1.251345 1.260070 1.143316 1.691036 1.515418 1.383631 1.372793 1.307965 1.302238 1.192751 1.357434 1.378225 1.311104 1.499746 1.676391 1.863873 2.121414 2.142527 1.573699 1.668808 1.946993 2.266903 1.854330 1.867592 2.101714 1.529130 2.621713 1.703330 2.518837 1.958907 2.560397 2.216543 3.485790 2.468260 1.973253 2.080407 2.542286 2.447287 2.661798 2.287923 2.874161 2.688446 3.098629 3.065810 3.044905 2.854267 3.013085 2.999922 2.983461 2.664010 2.642414 2.698999 2.812402 2.558290 2.663283 2.553272 3.099726 3.067370 2.930396 5.114531 57.412776 57.408077 57.406970 57.408123 57.394277 57.384048 57.397457 57.382363 80.074030 105.844685 4.374639540498D+02 PT379.600S Sat Jun 3 13:24:57 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13252 0.85920 0.97207 0.85892 1.25232 1.09102 1.03320 0.40727 0.28614 0.38929 1.15912 0.83129 0.82425 0.73172 0.98486 0.97140 1.18609 0.23008 0.17134 0.54819 1.17446 0.81405 0.76210 0.38385 0.90415 0.91870 0.73823 -0.12416 -0.22761 0.20525 1.17436 0.81398 0.75492 0.44874 0.89009 0.92392 0.79217 -0.06282 -0.25911 0.23303 1.17439 0.81405 0.75113 0.54938 0.91758 0.92758 0.76828 0.10421 0.14591 0.24885 1.17439 0.81406 0.75153 0.55482 0.92395 0.92735 0.76262 0.08469 0.13704 0.25099 1.17439 0.81403 0.75138 0.54510 0.92519 0.92481 0.76002 0.07959 0.09119 0.25289 1.17440 0.81400 0.75558 0.56521 0.93128 0.94663 0.72699 0.07180 0.15344 0.21713 1.17419 0.81433 0.72372 0.73023 0.87039 0.93661 0.92596 0.14319 0.25166 0.23223 1.17457 0.81404 0.79350 0.22785 0.90971 0.83831 0.72827 0.13570 0.04919 0.17241 0.51600 0.25258 0.51558 0.25031 0.51956 0.28631 0.50868 0.21270 0.50960 0.26192 0.50980 0.26404 0.50601 0.25454 0.49555 0.19054 0.48776 0.17604 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.281951 -0.638336 0.450982 0.290720 -0.401357 -0.381439 -0.318591 -0.356461 -0.802521 0.156468 0.231423 0.234107 0.194128 0.278626 0.228476 0.226161 0.239454 0.313909 0.336203 0.00000 9.01467510e-01 -1.44136012e+00 -1.25623552e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2913 -3.6636 -0.0319 4.3212 -53.2144 -52.7888 -62.9257 12.1581 -0.2809 0.0632 3.0952 3.5208 -6.6161 12.1581 -0.2809 0.0632 -2.1619 -6.0681 -1.2780 -0.3915 -36.4652 -0.6089 -3.1771 4.0752 0.8732 -0.1622 -1613.9833 -378.5398 -72.9715 121.9916 -3.9990 25.2683 0.2314 -5.8920 0.1210 -348.1365 -317.6736 -92.4708 0.7132 2.2756 -7.6188 0 -439.6781705 3.29E-9 2.535E-4 2.3012188,2.6176583,-4.9188771,9.0392279,-0.2088387,0.0469689 C01 [X(C8H9N1O1)] 0.9014675 -1.4413601 -0.0125624 @ -0.000034499 -0.000074069 0.000333961 0.000032300 0.000096767 0.000191642 -0.000201013 -0.000150532 -0.000058637 -0.000248347 0.000157646 0.000243239 0.000690651 -0.000246294 0.000020813 0.000337415 0.000261125 -0.000008172 -0.000871840 -0.000040919 0.000014283 -0.000502513 -0.000029703 0.000047165 0.000180851 0.000033596 -0.000105657 0.000123480 0.000607761 -0.000853291 -0.000014894 0.000039136 -0.000030309 -0.000029942 -0.000029561 -0.000032381 0.000110796 -0.000062964 0.000028399 0.000131414 0.000054249 -0.000005344 0.000138573 -0.000075067 0.000074382 0.000110996 0.000083394 0.000053884 0.000039204 0.000027169 0.000029353 -0.000130481 -0.000466423 0.000045309 0.000137850 -0.000185309 0.000011364 126.0917 AuxInfo=1/0/N:9,5,6,7,8,3,4,10,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19O1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000069274 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:9,5,6,7,8,3,4,10,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19O1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29932.inp" -scrdir="/scratch/" chk=000069274-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 000069274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000881 0.000251 0.166850 0.039598 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.397132e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 477.3607318112 118 276 118 36 36 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,5,6,7,8,3,4,10,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19O1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.309594 0.000000 5.114005 5.208551 0.000000 2.431057 2.478038 2.865281 0.000000 4.887669 4.366429 1.419008 2.456683 0.000000 4.233606 4.931476 1.419576 2.456203 2.432896 0.000000 3.735907 2.957958 2.463791 1.419115 1.409656 2.814671 0.000000 2.826224 3.744830 2.461360 1.418068 2.812154 1.407388 2.437982 0.000000 6.597052 6.699468 1.517122 4.382175 2.554849 2.557620 3.854873 3.854058 0.000000 1.271292 1.386861 4.371503 1.508462 3.870724 3.805810 2.592045 2.495106 5.888103 0.000000 5.860542 5.026897 2.177176 3.446101 1.096817 3.429086 2.171392 3.908950 2.757109 4.759392 0.000000 4.868967 5.885452 2.177709 3.445442 3.428967 1.096728 3.911375 2.170036 2.761570 4.665079 4.338580 0.000000 4.123164 2.681235 3.440405 2.199605 2.155182 3.911008 1.096888 3.446018 4.709503 2.862627 2.466449 5.007718 0.000000 2.435157 4.014700 3.461763 2.155942 3.906877 2.190316 3.418837 1.095019 4.745966 2.635554 5.003604 2.524150 4.340351 0.000000 6.921417 7.314484 2.178630 4.902204 3.429674 2.721336 4.612636 4.109524 1.103927 6.369210 3.753978 2.514235 5.546365 4.832929 0.000000 7.231829 7.045763 2.180388 4.903076 2.723548 3.430323 4.113216 4.610307 1.104119 6.398363 2.517452 3.754023 4.789098 5.573287 1.789364 0.000000 7.044487 7.147359 2.173186 4.873662 3.078668 3.087270 4.342157 4.345664 1.107610 6.351342 3.184993 3.199860 5.152180 5.196369 1.780391 1.780796 0.000000 3.240423 1.016156 5.076103 2.691517 4.011624 5.081976 2.642573 4.091997 6.497082 2.123445 4.480557 6.118223 2.019859 4.587944 7.219247 6.705526 6.935433 0.000000 2.509149 1.019087 6.193944 3.398839 5.384792 5.821370 3.976787 4.553188 7.694295 2.064068 6.037015 6.720863 3.654350 4.639089 8.278698 8.058728 8.133444 1.755580 0.000000 C8H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,5,6,7,8,3,4,10,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19O1NC3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; 3.6400948 0.7653979 0.6349745 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= 3081 NPrTT= 15813 LenC2= 2939 LenP2D= 10637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 7.83D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -439.456440221602 -439.370194444937 0.086245776665 -439.577554403245 -0.207359958308 -439.603006948137 -0.025452544892 -439.669259486040 -0.066252537903 -439.677635666713 -0.008376180673 -439.678065331523 -0.000429664810 -439.678187919736 -0.000122588213 -439.678193445076 -0.000005525340 -439.678164576285 0.000028868791 -439.678164581125 -0.000000004840 -439.678164733322 -0.000000152197 -439.678164779142 -0.000000045820 -439.678164797114 -0.000000017971 -439.678164797917 -0.000000000803 -439.678164797990 -0.000000000073 -439.678164797990 0.000000000000 -439.678164798 17 4.374639817848e+02 -1.979100797347e+03 6.245979189533e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25686304. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25681063. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.92D-15 1.67D-09 XBig12= 2.82D+02 1.05D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.92D-15 1.67D-09 XBig12= 7.57D+01 1.97D+00. 57 vectors produced by pass 2 Test12= 4.92D-15 1.67D-09 XBig12= 2.75D-01 6.65D-02. 57 vectors produced by pass 3 Test12= 4.92D-15 1.67D-09 XBig12= 8.68D-05 1.26D-03. 37 vectors produced by pass 4 Test12= 4.92D-15 1.67D-09 XBig12= 1.08D-08 2.10D-05. 4 vectors produced by pass 5 Test12= 4.92D-15 1.67D-09 XBig12= 8.65D-13 1.04D-07. 1 vectors produced by pass 6 Test12= 4.92D-15 1.67D-09 XBig12= 3.65D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 270 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.626 -1.033 101.036 0.507 0.013 43.957 245.881 8.564 226.573 0.856 -0.062 64.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT476S Sat Jun 3 13:27:11 2017 -18.72735 -14.02037 -10.00376 -9.92657 -9.92156 -9.92114 -9.91299 -9.90909 -9.90815 -9.89951 -0.94013 -0.82500 -0.78667 -0.71297 -0.68228 -0.63819 -0.56769 -0.55627 -0.52160 -0.50256 -0.45651 -0.42349 -0.41295 -0.38667 -0.38128 -0.37885 -0.36599 -0.34996 -0.34209 -0.31560 -0.31272 -0.30130 -0.23581 -0.22669 -0.22149 -0.20088 -0.07142 -0.04461 0.01609 0.04504 0.09206 0.09593 0.10283 0.10697 0.13537 0.14826 0.15339 0.16268 0.16485 0.18314 0.19204 0.20810 0.22155 0.23772 0.24145 0.25200 0.26825 0.26940 0.29033 0.32120 0.32662 0.33208 0.34373 0.34859 0.36890 0.38374 0.39109 0.39498 0.39764 0.41445 0.42242 0.42787 0.43137 0.44009 0.46204 0.49569 0.51934 0.52267 0.54577 0.55195 0.62369 0.62913 0.65973 0.68840 0.72609 0.73912 0.78703 0.79098 0.82616 0.87289 0.89013 0.91864 0.94406 0.97221 0.98439 0.99979 1.03753 1.05930 1.07079 1.08794 1.10032 1.19180 1.23646 1.26598 1.31476 1.34870 1.45636 1.70043 22.27202 22.49168 22.56184 22.56769 22.62685 22.65700 22.70530 22.77895 31.45723 41.56533 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.281948 -0.638340 0.450976 0.290774 -0.401345 -0.381450 -0.318649 -0.356444 -0.802522 0.156452 0.231413 0.234116 0.194132 0.278629 0.228477 0.226160 0.239454 0.313908 0.336208 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.281948 0.011775 0.450976 0.290774 -0.169932 -0.147335 -0.124517 -0.077814 -0.108431 0.156452 0.00000 8.78073890e-01 1.45570529e+00 1.64543503e-02 1.39625993e+02 -1.03280440e+00 1.01035853e+02 5.07074259e-01 1.29429974e-02 4.39573829e+01 -36.7397 -12.6484 -8.8909 -6.3000 -0.0007 -0.0006 -0.0004 28.2307 101.0918 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 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 -36.5898 27.4303 101.0846 195.3187 267.2944 337.2308 343.4850 389.6624 445.6911 468.0999 483.0898 555.9823 580.1449 634.8559 682.9017 692.2913 739.9485 806.2584 825.1844 864.7856 947.8870 986.6960 1003.1175 1010.9196 1045.9298 1047.6180 1119.7270 1131.6450 1197.7041 1227.7169 1310.0757 1354.0039 1374.4915 1396.9598 1410.1721 1470.0784 1472.3445 1507.3620 1560.1380 1593.8619 1623.4617 1634.1921 2976.0951 3057.8247 3088.3215 3110.5141 3126.6772 3136.8697 3161.4065 3534.9853 3690.0605 3.8867 1.0269 4.1188 4.3305 3.8868 2.8161 5.8419 2.2360 1.7642 3.4885 1.7121 4.7935 1.2450 6.9511 3.7578 3.4929 2.5197 5.2032 1.6736 1.3426 1.3774 1.4094 1.3606 3.1085 1.9019 1.5873 2.3744 1.5092 1.1247 2.8751 1.2830 4.0005 5.0980 1.2253 3.5874 1.1015 1.0552 2.6253 4.1810 2.5132 5.3895 2.2378 1.0389 1.0945 1.1000 1.0867 1.0896 1.0962 1.0951 1.0448 1.1038 0.0031 0.0005 0.0248 0.0973 0.1636 0.1887 0.4061 0.2000 0.2065 0.4504 0.2354 0.8730 0.2469 1.6506 1.0325 0.9863 0.8128 1.9928 0.6714 0.5916 0.7292 0.8085 0.8067 1.8717 1.2259 1.0264 1.7540 1.1387 0.9506 2.5533 1.2974 4.3212 5.6746 1.4089 4.2031 1.4025 1.3477 3.5145 5.9960 3.7616 8.3692 3.5211 5.4213 6.0298 6.1815 6.1947 6.2760 6.3554 6.4485 7.6922 8.8550 13.4940 0.7003 0.2041 9.1192 0.5246 3.4718 0.5768 6.1492 13.4019 4.4267 167.6165 12.0911 70.0761 1.2177 4.7212 53.7360 51.1747 0.4605 18.1006 14.5475 1.3182 0.4033 2.9871 5.0046 2.7659 19.6875 1.5241 18.7267 12.3303 0.1974 0.5736 251.1322 30.2187 12.4307 11.2482 11.3495 13.1163 6.1806 99.1884 65.4400 44.6895 235.3846 27.8673 21.8769 17.0591 19.0645 20.0189 22.6435 4.3536 36.8482 29.3079 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.26 0.00 0.00 -0.27 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.15 0.00 0.00 -0.14 0.00 0.00 0.16 0.00 0.00 -0.13 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.28 0.00 0.00 -0.25 0.00 0.00 0.35 0.00 0.00 -0.21 0.00 0.00 -0.02 -0.01 0.00 -0.03 0.01 0.01 -0.03 0.00 0.00 -0.64 0.00 0.00 -0.25 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 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