Gaussian 09 GINC-KIMIK2133 CBGUSER 000069256 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 162.07919999999996 0 1 AuxInfo=1/0/N:7,8,6,10,9,11,12,5,2,1,3,4/E:(1,2)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:19OOOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s1s8;s2s7;s3s9s10;s4s5s6;s7;s8;s3;s1;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4531.inp" -scrdir="/scratch/" chk=000069256.chk nprocshared=8 mem=31GB #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 000069256 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 9 16 10 17 11 15 12 12 18 19 7 8 12 10 13 9 14 11 11 1.3624 0.973 1.3622 0.9724 1.3635 0.973 1.2437 1.3919 1.0115 1.0153 1.3948 1.3949 1.4542 1.3948 1.0835 1.3948 1.0874 1.3948 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 12 12 18 7 7 8 6 6 10 6 6 9 1 1 8 2 2 7 3 3 9 4 4 5 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 16 17 15 18 19 19 8 12 12 10 13 13 9 14 14 8 11 11 7 11 11 9 10 10 5 6 6 108.3143 109.2656 108.3983 126.1614 119.191 114.6475 119.9997 120.0199 119.9803 120.0009 123.1268 116.8723 119.9994 121.0135 118.987 119.4245 120.5746 120.0009 119.3948 120.6058 119.9994 120.0257 119.9747 119.9997 120.8302 121.4293 117.7344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 17 17 15 15 18 18 19 19 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 14 14 1 1 8 8 2 2 7 7 1 1 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 10 10 11 11 12 12 12 12 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 8 11 7 11 9 10 4 6 4 6 10 13 10 13 9 14 9 14 4 5 4 5 2 11 2 11 1 11 1 11 3 10 3 10 3 9 3 9 -179.9808 -0.0307 0.0096 179.9886 179.9953 0.0172 179.7177 0.6016 -0.4319 -179.5479 0.0047 -179.9616 179.9047 -0.0617 0.0 179.9783 -179.9 0.0783 -179.103 0.0075 0.797 179.9075 179.9743 -0.0047 -0.0572 179.9637 179.9457 -0.0047 -0.033 -179.9835 0.0768 -179.9451 -179.9734 0.0047 -0.0007 -179.9788 179.9781 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 114 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= 3741 NPrTT= 19579 LenC2= 3500 LenP2D= 12529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.81D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01243 0.01772 0.01799 0.01916 0.02137 0.02154 0.02157 0.02157 0.02157 0.02160 0.02163 0.02163 0.02175 0.02189 0.02191 0.04883 0.12728 0.15180 0.16000 0.16001 0.16018 0.16166 0.17159 0.21394 0.22515 0.23957 0.24665 0.25000 0.25001 0.25131 0.25514 0.31045 0.35145 0.35750 0.39101 0.42344 0.42780 0.44576 0.45140 0.45952 0.46343 0.46812 0.47088 0.47495 0.50562 0.52404 0.52714 0.52762 0.52843 0.54101 0.84673 RFO step: Lambda=-4.35749384D-07. 1 2 3 0.00137173 0.00000156 0.00000000 0.00000130 0.00000028 0.00000028 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 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 2.63682 1.87756 2.67390 1.86406 2.65042 1.87411 2.40006 2.62413 1.92004 1.92552 2.69001 2.67545 2.85008 2.65879 2.07180 2.65744 2.06526 2.67318 2.66516 1.90869 1.95843 1.91311 2.16453 2.04301 2.07563 2.09603 2.15832 2.02883 2.07830 2.13049 2.07439 2.09902 2.07725 2.10691 2.10050 2.09262 2.09007 2.19450 1.97977 2.10892 2.04963 2.13951 2.09404 2.10066 2.12609 2.05644 -3.14130 0.00024 0.00033 -3.14086 -3.14100 0.00002 -3.13383 0.00630 0.00141 3.14154 0.00044 -3.13837 3.14144 0.00264 -0.00069 3.14068 3.14145 -0.00037 -3.12991 0.01317 0.01112 -3.12899 -3.14096 0.00020 -0.00207 3.13909 -3.14135 0.00030 0.00047 -3.14107 -0.00016 -3.14120 3.14137 0.00033 -0.00039 3.14062 3.14159 -0.00059 -0.00013 -0.00011 -0.00005 -0.00002 -0.00014 -0.00009 -0.00001 0.00008 0.00005 0.00005 0.00016 0.00004 0.00003 0.00018 0.00006 0.00001 0.00005 0.00004 0.00008 -0.00001 -0.00004 -0.00004 0.00010 -0.00001 -0.00010 -0.00006 0.00009 -0.00003 -0.00002 0.00004 -0.00002 0.00007 0.00001 -0.00008 -0.00010 0.00006 0.00004 -0.00003 0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00001 0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00004 -0.00035 0.00000 -0.00002 -0.00008 0.00009 0.00004 0.00007 0.00006 0.00003 0.00006 -0.00008 0.00020 0.00013 0.00002 0.00004 0.00010 0.00009 0.00001 0.00018 0.00011 0.00030 -0.00015 -0.00015 -0.00012 0.00008 0.00004 0.00019 -0.00001 -0.00017 0.00001 0.00034 -0.00035 -0.00019 0.00008 0.00011 0.00001 0.00013 -0.00014 -0.00022 0.00027 -0.00004 0.00000 0.00014 -0.00014 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00057 0.00013 -0.00036 0.00034 0.00002 -0.00008 0.00002 -0.00008 -0.00001 0.00002 -0.00001 0.00002 0.00009 -0.00062 0.00009 -0.00062 -0.00003 -0.00002 0.00006 0.00007 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00022 -0.00019 0.00023 -0.00006 -0.00029 -0.00011 -0.00016 0.00015 0.00003 0.00002 0.00029 -0.00002 0.00010 0.00020 -0.00002 0.00000 0.00008 -0.00008 0.00007 0.00005 -0.00041 -0.00026 0.00035 0.00017 -0.00052 -0.00014 0.00020 -0.00006 -0.00019 0.00021 -0.00003 0.00024 -0.00025 0.00001 -0.00016 0.00018 -0.00001 -0.00025 0.00002 0.00023 0.00035 -0.00022 -0.00013 -0.00011 -0.00002 0.00012 0.00007 0.00007 0.00008 0.00017 0.00013 0.00001 0.00148 0.00150 0.00014 0.00017 0.00013 0.00074 -0.00003 0.00058 -0.00018 -0.00020 -0.00003 -0.00005 0.00274 0.00271 0.00258 0.00256 0.00012 0.00002 -0.00047 -0.00057 0.00007 0.00007 0.00010 0.00010 -0.00004 0.00008 -0.00004 0.00008 -0.00009 -0.00021 0.00000 -0.00013 -0.00028 -0.00023 -0.00011 -0.00006 -0.00030 -0.00018 -0.00007 0.00019 0.00010 0.00008 0.00032 0.00004 0.00002 0.00040 0.00011 0.00002 0.00011 0.00002 0.00016 0.00006 -0.00023 -0.00014 0.00065 0.00002 -0.00067 -0.00026 0.00029 -0.00003 0.00000 0.00020 -0.00020 0.00025 0.00010 -0.00035 -0.00035 0.00025 0.00010 -0.00025 0.00015 0.00009 0.00013 0.00005 -0.00018 -0.00010 0.00012 -0.00002 0.00005 0.00005 0.00007 0.00015 0.00012 0.00001 0.00091 0.00163 -0.00022 0.00050 0.00014 0.00066 -0.00001 0.00050 -0.00019 -0.00019 -0.00004 -0.00004 0.00283 0.00210 0.00268 0.00194 0.00009 0.00000 -0.00041 -0.00049 0.00008 0.00008 0.00008 0.00008 -0.00004 0.00007 -0.00004 0.00007 -0.00008 -0.00019 0.00000 -0.00011 2.63654 1.87733 2.67379 1.86400 2.65012 1.87393 2.40000 2.62431 1.92014 1.92559 2.69032 2.67549 2.85010 2.65919 2.07191 2.65746 2.06538 2.67320 2.66531 1.90875 1.95820 1.91297 2.16518 2.04303 2.07495 2.09577 2.15861 2.02881 2.07830 2.13069 2.07419 2.09927 2.07735 2.10656 2.10015 2.09287 2.09016 2.19425 1.97992 2.10901 2.04976 2.13956 2.09386 2.10056 2.12621 2.05642 -3.14125 0.00029 0.00040 -3.14070 -3.14089 0.00003 -3.13292 0.00793 0.00119 -3.14114 0.00058 -3.13770 3.14143 0.00314 -0.00088 3.14050 3.14141 -0.00040 -3.12708 0.01527 0.01379 -3.12705 -3.14087 0.00020 -0.00248 3.13860 -3.14126 0.00038 0.00055 -3.14099 -0.00020 -3.14114 3.14134 0.00040 -0.00047 3.14043 3.14159 -0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000052 0.008112 0.001372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.480850e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 9 16 10 17 11 15 12 12 18 19 7 8 12 10 13 9 14 11 11 1.3953 0.9936 1.415 0.9864 1.4025 0.9917 1.2701 1.3886 1.016 1.0189 1.4235 1.4158 1.5082 1.407 1.0963 1.4063 1.0929 1.4146 1.4103 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 9 10 11 12 12 18 7 7 8 6 6 10 6 6 9 1 1 8 2 2 7 3 3 9 4 4 5 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 16 17 15 18 19 19 8 12 12 10 13 13 9 14 14 8 11 11 7 11 11 9 10 10 5 6 6 109.3599 112.2098 109.6133 124.0183 117.056 118.9247 120.0937 123.6627 116.2436 119.0776 122.0682 118.854 120.265 119.0179 120.7171 120.3499 119.8981 119.752 125.7356 113.4325 120.8319 117.4354 122.5849 119.9797 120.359 121.8157 117.8252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 17 17 15 15 18 18 19 19 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 14 14 1 1 8 8 2 2 7 1 1 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 9 9 10 10 11 11 12 12 12 12 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 8 11 7 11 9 10 4 6 4 6 10 13 10 13 9 14 9 14 4 5 4 5 2 11 2 11 1 11 1 11 3 10 3 10 3 9 3 -179.9833 0.0136 0.019 -179.9579 -179.9662 0.0012 -179.5551 0.3609 0.0811 -180.003 0.025 -179.8151 179.9913 0.1512 -0.0394 179.9478 179.9919 -0.021 -179.3306 0.7547 0.6369 -179.2778 -179.9639 0.0114 -0.1186 179.8566 -179.986 0.0171 0.027 -179.9698 -0.0094 -179.9777 179.9875 0.0192 -0.0221 179.9445 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13225 0.85947 0.94865 0.88687 1.04323 1.12647 1.31170 0.22175 0.36407 0.51794 1.13217 0.85960 0.93762 0.88359 1.18205 0.98961 1.32900 0.40820 0.20850 0.53063 1.13218 0.85958 0.93932 0.88668 1.04331 1.13176 1.32142 0.27757 0.33064 0.52471 1.13246 0.85924 0.96981 0.85035 1.25894 1.11085 1.02763 0.39180 0.28257 0.37709 1.15911 0.83130 0.82342 0.73016 0.98568 0.96808 1.19392 0.23681 0.16602 0.55855 1.17426 0.81392 0.75877 0.37882 0.91359 0.93121 0.81057 -0.09119 -0.40301 0.22074 1.17421 0.81402 0.73719 0.55862 0.90532 0.93000 0.84254 0.15055 0.17863 0.29379 1.17426 0.81403 0.74521 0.57718 0.90791 0.96128 0.78867 0.17610 0.21672 0.21620 1.17431 0.81395 0.77363 0.25695 0.93934 0.81131 0.83923 -0.07289 -0.00290 0.20541 1.17426 0.81397 0.76717 0.25203 0.93240 0.80795 0.86023 -0.03417 -0.04933 0.20779 1.17421 0.81401 0.76470 0.26609 0.76831 0.96078 0.89172 0.02487 0.15613 0.22071 1.17449 0.81399 0.79480 0.19066 0.92635 0.84606 0.74337 0.13477 0.06974 0.16635 0.52512 0.29864 0.50648 0.18867 0.47866 0.12263 0.48537 0.13330 0.48607 0.13875 0.50104 0.19163 0.49107 0.17535 1.7703 6.6853 -0.0200 6.9158 -66.3283 -61.1186 -72.1314 -11.7522 0.0794 0.0226 0.1978 5.4075 -5.6053 -11.7522 0.0794 0.0226 21.7613 46.6787 0.0319 -1.3271 38.3023 -0.0886 3.0857 -4.7893 -0.0513 -0.1035 -1611.6366 -715.9827 -70.3183 -154.3922 0.2712 -10.6483 -0.0393 -0.0914 -0.0153 -402.6492 -324.6759 -156.1891 0.3752 0.2503 10.1939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:7,8,6,10,9,11,12,5,2,1,3,4/E:(1,2)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:19OOOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s1s8;s2s7;s3s9s10;s4s5s6;s7;s8;s3;s1;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.792285 0.000000 2.756551 2.730853 0.000000 5.065227 6.193913 6.428741 0.000000 6.154601 5.343838 6.557640 2.307395 0.000000 3.724226 3.779075 4.223509 2.430508 2.481553 0.000000 4.233675 2.511406 3.747688 3.731962 2.945780 1.423490 0.000000 2.430534 4.225964 3.699972 2.810305 3.739146 1.415787 2.460049 0.000000 1.395347 3.681073 2.407580 4.216553 4.925219 2.447224 2.838354 1.406259 0.000000 3.719476 1.414968 2.467137 4.870271 4.350704 2.439795 1.406971 2.817172 2.446207 0.000000 2.432241 2.361854 1.402544 5.071092 5.170596 2.821803 2.450027 2.439866 1.414584 1.410341 0.000000 4.912334 5.091982 5.727938 1.270058 1.388627 1.508198 2.584773 2.483447 3.792539 3.851977 4.327708 0.000000 5.329606 2.768865 4.625186 4.120811 2.671863 2.210314 1.096350 3.466056 3.934381 2.161097 3.432784 2.860238 0.000000 2.682624 5.318659 4.583005 2.437727 4.024501 2.167947 3.443584 1.092890 2.177625 3.909947 3.436418 2.642830 4.365080 0.000000 3.740170 2.222961 0.991739 7.011493 6.833866 4.674980 3.907001 4.407784 3.239365 2.507891 1.970909 6.175418 4.606567 5.374475 0.000000 0.993561 4.679424 2.226684 5.982506 6.885824 4.409993 4.654052 3.249150 1.962987 3.851172 2.446946 5.716995 5.726147 3.645660 3.205840 0.000000 5.645422 0.986417 3.715786 6.338973 5.133783 4.023964 2.619583 4.749960 4.438789 2.007570 3.223088 5.144576 2.462139 5.830676 3.181996 5.611443 0.000000 6.418468 4.784231 6.383870 3.242009 1.016039 2.706095 2.638856 4.101276 5.092012 4.008897 5.054256 2.130563 2.016591 4.608881 6.514552 7.040640 4.422279 0.000000 6.971466 6.351805 7.547771 2.501123 1.018939 3.399526 3.964409 4.541016 5.809748 5.368637 6.153457 2.062453 3.645117 4.641406 7.847081 7.755625 6.102566 1.752718 0.000000 1.5458897 0.6408801 0.4530615 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= 131 131 131 131 131 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 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= 3741 NPrTT= 19579 LenC2= 3486 LenP2D= 12413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.46D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -625.582935963069 -625.467924945454 0.115011017615 -625.734871140530 -0.266946195076 -625.715757966786 0.019113173744 -625.805439050434 -0.089681083647 -625.839831216776 -0.034392166343 -625.840633823073 -0.000802606297 -625.840850634742 -0.000216811669 -625.840884311234 -0.000033676492 -625.840886078244 -0.000001767010 -625.840807974669 0.000078103574 -625.840808110070 -0.000000135401 -625.840808119406 -0.000000009336 -625.840808216042 -0.000000096636 -625.840808225878 -0.000000009835 -625.840808226133 -0.000000000255 -625.840808226179 -0.000000000046 -625.840808226173 0.000000000006 -625.840808226 18 6.239341404241e+02 -2.844654602452e+03 9.060737216738e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 4160749568 MDV= 4119764702 LenX= 4119764702 LenY= 4119746305 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.96477898e-01 2.63021921e+00 -7.85006099e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.001295973 -0.020901894 -0.000052802 0.036270005 0.015302687 0.000091632 0.026708453 -0.016841383 0.000045033 -0.023091450 -0.030606623 -0.000390781 -0.007368001 0.005472360 -0.000452705 0.007237940 0.008491410 -0.000564304 0.009598571 0.003431649 -0.000073537 -0.000919272 -0.011988240 -0.000071329 -0.015049133 0.004603409 0.000062637 -0.034059148 -0.016219393 -0.000090496 -0.010274652 0.016045512 -0.000051160 -0.011353247 0.018266933 0.001586662 -0.005548722 0.006524017 0.000015023 -0.003953191 -0.001798685 0.000019760 0.011540249 0.014011372 0.000030202 0.019870487 -0.001968998 0.000033136 -0.003141082 0.013622726 0.000009529 0.005718806 0.001297634 -0.000177142 -0.003482587 -0.006744493 0.000030642 0.036270005 0.012225880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -625.856485960999 -625.856515891985 -0.000029930986 -625.856515485186 0.000000406799 -625.856516078369 -0.000000593183 -625.856516109354 -0.000000030985 -625.856516128790 -0.000000019435 -625.856516129005 -0.000000000215 -625.856516129030 -0.000000000026 -625.856516129038 -0.000000000008 -625.856516129 9 6.230753428248e+02 -2.819646270271e+03 8.942328203813e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 4160749568 MDV= 4119764702 LenX= 4119764702 LenY= 4119746305 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= 9045 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 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 -18.822867 -18.814012 -18.794271 -18.729524 -14.023437 -10.007031 -9.989396 -9.980510 -9.977378 -9.929970 -9.929293 -9.907987 -1.007158 -0.987090 -0.967974 -0.943147 -0.827881 -0.792080 -0.700492 -0.691346 -0.604991 -0.599988 -0.553453 -0.527906 -0.507509 -0.484098 -0.473806 -0.458986 -0.431396 -0.403859 -0.381702 -0.366252 -0.365725 -0.355723 -0.346713 -0.334873 -0.330819 -0.316193 -0.310880 -0.279726 -0.229886 -0.208124 -0.203627 -0.198675 -0.070965 -0.034770 -0.010949 0.023606 0.027679 0.042266 0.078984 0.092681 0.103479 0.114021 0.144800 0.148802 0.162283 0.181530 0.209316 0.222038 0.231631 0.238343 0.251856 0.252647 0.285615 0.289831 0.312167 0.320073 0.322753 0.349188 0.363798 0.374046 0.376285 0.381760 0.388978 0.401722 0.409848 0.422923 0.438136 0.439684 0.481531 0.496876 0.501346 0.506514 0.514278 0.534144 0.562607 0.574197 0.617669 0.626403 0.644811 0.676928 0.693110 0.707646 0.719677 0.737586 0.769582 0.788359 0.798476 0.838889 0.840674 0.851923 0.870830 0.892379 0.919637 0.952406 0.984951 0.993103 1.030000 1.066985 1.075565 1.085363 1.109673 1.114242 1.137667 1.274748 1.334507 1.392669 1.661415 1.700596 1.734655 1.751101 22.215581 22.489015 22.551931 22.583447 22.642171 22.691648 22.771568 31.455195 41.482513 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13230 0.85944 0.94910 0.90061 1.03301 1.11252 1.30978 0.23622 0.37391 0.52428 1.13225 0.85954 0.93996 0.90177 1.15653 0.97762 1.33160 0.42413 0.22130 0.54336 1.13225 0.85953 0.94121 0.90169 1.01228 1.13416 1.31947 0.28023 0.35274 0.53180 1.13252 0.85920 0.97252 0.85942 1.25504 1.08748 1.03375 0.40865 0.27986 0.38749 1.15912 0.83129 0.82348 0.73408 0.98394 0.96949 1.18900 0.23336 0.16929 0.55039 1.17434 0.81400 0.75391 0.43787 0.89041 0.91465 0.80293 -0.08825 -0.36527 0.23275 1.17426 0.81410 0.73587 0.56064 0.89213 0.92271 0.83553 0.13192 0.14674 0.29039 1.17430 0.81404 0.74619 0.59010 0.90421 0.95526 0.77749 0.15787 0.20502 0.22087 1.17438 0.81398 0.77083 0.30542 0.92710 0.79822 0.82963 -0.06983 -0.00684 0.20940 1.17437 0.81400 0.76527 0.30105 0.90580 0.79163 0.85739 -0.04612 -0.02316 0.21716 1.17430 0.81403 0.76269 0.31790 0.75237 0.95035 0.87582 0.01596 0.13365 0.22622 1.17456 0.81404 0.79282 0.23259 0.90656 0.84053 0.73131 0.13398 0.05400 0.17202 0.51636 0.29211 0.50269 0.19307 0.46742 0.13205 0.47335 0.14174 0.47884 0.14729 0.49698 0.18994 0.48755 0.17427 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C C C H H H H H H H -0.431168 -0.488069 -0.465377 -0.275926 -0.643444 0.432650 -0.504279 -0.545352 0.247724 0.242612 -0.023293 0.147588 0.191530 0.304237 0.400528 0.384914 0.373868 0.313078 0.338179 0.00000 6.13810799e-01 2.78850866e+00 -1.60559606e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5602 7.0877 -0.0408 7.2575 -64.0449 -60.6364 -72.7732 -10.8392 0.1710 0.0155 1.7733 5.1818 -6.9550 -10.8392 0.1710 0.0155 17.6231 54.7732 -0.2330 6.1234 41.6802 -0.6826 3.1702 -5.0272 -0.1633 0.0703 -1641.5983 -697.0777 -71.4927 -173.8104 2.5348 -4.0546 0.0953 0.5674 -0.0745 -419.1305 -344.5520 -158.8145 -0.1105 0.9539 4.5759 0 -625.8565161 6.198E-9 7.08E-5 1.3183821,3.8525153,-5.1708975,-8.0586716,0.127156,0.0114922 C01 [X(C7H7N1O4)] 0.6138108 2.7885087 -0.016056 @ -0.000015908 0.000098136 -0.000003129 -0.000023126 -0.000018586 -0.000005085 -0.000088749 0.000053064 -0.000001499 -0.000019527 0.000021256 0.000071325 0.000118250 -0.000043673 0.000041798 -0.000139397 -0.000041106 0.000033754 -0.000071817 0.000070502 0.000002596 0.000026380 0.000041935 -0.000014374 0.000111192 -0.000106167 0.000001084 0.000143842 0.000085086 -0.000000448 0.000238425 -0.000006045 0.000000534 0.000005669 -0.000164023 -0.000141986 0.000000576 0.000063250 0.000028436 0.000010464 -0.000061306 0.000004251 -0.000053036 -0.000080310 0.000001216 -0.000110694 -0.000018927 0.000000941 -0.000006447 -0.000025953 0.000003089 -0.000074020 0.000089159 -0.000025960 -0.000052077 0.000043708 0.000003456 162.07919999999996 AuxInfo=1/0/N:7,8,6,10,9,11,12,5,2,1,3,4/E:(1,2)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:19OOOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s1s8;s2s7;s3s9s10;s4s5s6;s7;s8;s3;s1;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000069256 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H7NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.07919999999996 0 1 AuxInfo=1/0/N:7,8,6,10,9,11,12,5,2,1,3,4/E:(1,2)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:19OOOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s1s8;s2s7;s3s9s10;s4s5s6;s7;s8;s3;s1;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30982.inp" -scrdir="/scratch/" chk=000069256-Freq.chk nprocshared=8 mem=31GB #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 000069256 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000240 0.000071 0.044575 0.008444 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.781795e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 676.4815995255 134 316 134 44 44 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 0 162.07919999999996 AuxInfo=1/0/N:7,8,6,10,9,11,12,5,2,1,3,4/E:(1,2)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:19OOOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s1s8;s2s7;s3s9s10;s4s5s6;s7;s8;s3;s1;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.792285 0.000000 2.756551 2.730853 0.000000 5.065227 6.193913 6.428741 0.000000 6.154601 5.343839 6.557640 2.307396 0.000000 3.724226 3.779075 4.223508 2.430508 2.481554 0.000000 4.233675 2.511406 3.747688 3.731961 2.945780 1.423490 0.000000 2.430533 4.225963 3.699972 2.810305 3.739146 1.415787 2.460049 0.000000 1.395347 3.681073 2.407579 4.216554 4.925219 2.447225 2.838354 1.406259 0.000000 3.719476 1.414968 2.467137 4.870270 4.350704 2.439795 1.406972 2.817171 2.446207 0.000000 2.432241 2.361854 1.402544 5.071091 5.170596 2.821802 2.450027 2.439866 1.414584 1.410341 0.000000 4.912334 5.091982 5.727938 1.270058 1.388627 1.508198 2.584773 2.483447 3.792539 3.851977 4.327707 0.000000 5.329605 2.768866 4.625187 4.120811 2.671862 2.210313 1.096349 3.466055 3.934381 2.161097 3.432784 2.860237 0.000000 2.682624 5.318659 4.583005 2.437726 4.024500 2.167947 3.443584 1.092891 2.177626 3.909947 3.436418 2.642829 4.365079 0.000000 3.740171 2.222961 0.991739 7.011493 6.833866 4.674980 3.907001 4.407784 3.239365 2.507891 1.970910 6.175418 4.606567 5.374475 0.000000 0.993561 4.679424 2.226684 5.982505 6.885824 4.409993 4.654052 3.249150 1.962986 3.851172 2.446946 5.716995 5.726147 3.645661 3.205840 0.000000 5.645422 0.986417 3.715786 6.338973 5.133782 4.023964 2.619583 4.749959 4.438789 2.007570 3.223088 5.144576 2.462139 5.830676 3.181996 5.611442 0.000000 6.418468 4.784231 6.383870 3.242009 1.016039 2.706096 2.638856 4.101276 5.092012 4.008897 5.054256 2.130563 2.016591 4.608881 6.514552 7.040640 4.422279 0.000000 6.971465 6.351805 7.547771 2.501123 1.018939 3.399526 3.964408 4.541016 5.809748 5.368637 6.153456 2.062453 3.645116 4.641405 7.847081 7.755624 6.102566 1.752718 0.000000 C7H7NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:7,8,6,10,9,11,12,5,2,1,3,4/E:(1,2)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:19OOOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6;s1s8;s2s7;s3s9s10;s4s5s6;s7;s8;s3;s1;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 1.5458897 0.6408801 0.4530616 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= 3741 NPrTT= 19579 LenC2= 3486 LenP2D= 12413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.46D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -625.606387829885 -625.457809703520 0.148578126365 -625.749955847025 -0.292146143506 -625.747159381236 0.002796465789 -625.818233125284 -0.071073744048 -625.855340407028 -0.037107281743 -625.856321927049 -0.000981520021 -625.856538748088 -0.000216821039 -625.856583684638 -0.000044936550 -625.856587848220 -0.000004163582 -625.856516295721 0.000071552499 -625.856516308112 -0.000000012391 -625.856516455304 -0.000000147192 -625.856516509389 -0.000000054085 -625.856516527576 -0.000000018187 -625.856516527840 -0.000000000264 -625.856516527912 -0.000000000072 -625.856516527921 -0.000000000008 -625.856516528 18 6.230753403955e+02 -2.819646278656e+03 8.942328222070e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215207. IVT= 74552 IEndB= 74552 NGot= 4160749568 MDV= 4119764482 LenX= 4119764482 LenY= 4119746085 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= 9045 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= 4160749240 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146461. 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= 9045 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= 6.60D-15 1.67D-09 XBig12= 3.55D+02 1.21D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.60D-15 1.67D-09 XBig12= 9.92D+01 2.36D+00. 57 vectors produced by pass 2 Test12= 6.60D-15 1.67D-09 XBig12= 5.25D-01 8.74D-02. 57 vectors produced by pass 3 Test12= 6.60D-15 1.67D-09 XBig12= 8.43D-04 4.35D-03. 47 vectors produced by pass 4 Test12= 6.60D-15 1.67D-09 XBig12= 1.01D-07 4.68D-05. 9 vectors produced by pass 5 Test12= 6.60D-15 1.67D-09 XBig12= 8.07D-12 3.83D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.67D-09 XBig12= 2.32D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 286 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.764 1.867 115.930 -0.008 0.073 39.873 280.256 -5.204 263.246 -0.176 0.303 56.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT415.500S Sat Jun 3 13:35:08 2017 -18.82287 -18.81401 -18.79427 -18.72952 -14.02344 -10.00703 -9.98940 -9.98051 -9.97738 -9.92997 -9.92929 -9.90799 -1.00716 -0.98709 -0.96797 -0.94315 -0.82788 -0.79208 -0.70049 -0.69135 -0.60499 -0.59999 -0.55345 -0.52791 -0.50751 -0.48410 -0.47381 -0.45899 -0.43140 -0.40386 -0.38170 -0.36625 -0.36572 -0.35572 -0.34671 -0.33487 -0.33082 -0.31619 -0.31088 -0.27973 -0.22989 -0.20812 -0.20363 -0.19867 -0.07097 -0.03477 -0.01095 0.02361 0.02768 0.04227 0.07898 0.09268 0.10348 0.11402 0.14480 0.14880 0.16228 0.18153 0.20932 0.22204 0.23163 0.23834 0.25185 0.25265 0.28561 0.28983 0.31217 0.32007 0.32275 0.34919 0.36380 0.37405 0.37629 0.38176 0.38898 0.40172 0.40985 0.42292 0.43814 0.43968 0.48153 0.49688 0.50135 0.50651 0.51428 0.53414 0.56261 0.57420 0.61767 0.62640 0.64481 0.67693 0.69311 0.70765 0.71968 0.73759 0.76958 0.78836 0.79848 0.83889 0.84067 0.85192 0.87083 0.89238 0.91964 0.95241 0.98495 0.99310 1.03000 1.06699 1.07557 1.08536 1.10967 1.11424 1.13767 1.27475 1.33451 1.39267 1.66142 1.70060 1.73466 1.75110 22.21558 22.48901 22.55193 22.58345 22.64217 22.69165 22.77157 31.45519 41.48251 41.50192 41.52333 41.56462 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 O O O N C C C C C C C H H H H H H H -0.431167 -0.488070 -0.465377 -0.275926 -0.643443 0.432639 -0.504266 -0.545354 0.247728 0.242606 -0.023291 0.147590 0.191529 0.304236 0.400528 0.384914 0.373868 0.313079 0.338178 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N C C C C C C C -0.046253 -0.114202 -0.064850 -0.275926 0.007813 0.432639 -0.312736 -0.241118 0.247728 0.242606 -0.023291 0.147590 0.00000 -6.21671217e-01 2.78676631e+00 1.59324171e-02 1.42764430e+02 1.86657648e+00 1.15929920e+02 -8.15701908e-03 7.27536730e-02 3.98727390e+01 -52.9811 -10.9995 -4.0928 -0.0008 -0.0007 0.0001 5.4957 109.5370 168.3321 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 -52.9712 109.5331 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