Gaussian 09 GINC-KIMIK2132 CBGUSER 000069138 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 114.081 0 1 AuxInfo=1/0/N:9,7,8,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ONC3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s2;s5;s2;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17323.inp" -scrdir="/scratch/" chk=000069138.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 000069138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 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 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 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 (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 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 9 9 9 4 18 3 9 11 4 5 6 7 10 8 12 8 13 14 15 16 17 1.363 0.9727 1.412 1.4293 1.0151 1.3947 1.3949 1.3949 1.3949 1.0861 1.3949 1.0867 1.3947 1.0861 1.0861 1.0951 1.0945 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 9 2 2 4 1 1 3 3 3 7 4 4 8 5 5 8 6 6 7 2 2 2 15 15 16 1 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 18 9 11 11 4 5 5 3 6 6 7 10 10 8 12 12 8 13 13 7 14 14 15 16 17 16 17 17 109.0791 122.8433 115.851 117.5618 120.6084 119.389 120.0025 120.9034 119.0965 120.0002 119.9927 121.8874 118.1175 120.0018 120.8028 119.1954 120.0046 120.0168 119.9785 119.9982 120.0087 119.9932 111.5702 111.5703 109.6294 109.2855 107.5127 107.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 9 9 11 11 3 3 3 11 11 11 2 2 5 5 2 2 4 4 1 1 3 3 3 3 10 10 4 4 12 12 5 5 13 13 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 4 3 3 3 3 9 9 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 3 6 4 5 4 5 15 16 17 15 16 17 1 6 1 6 7 10 7 10 8 12 8 12 8 13 8 13 7 14 7 14 6 14 6 14 179.9923 0.0182 -150.0442 29.9291 7.5856 -172.4411 51.1271 -71.4325 170.1095 -106.1453 131.2951 12.8371 -0.0046 179.9692 -179.9778 -0.004 -179.9748 0.5895 -0.0012 -179.437 179.9883 -0.0248 0.014 -179.9991 -0.0035 -179.8676 179.4533 -0.4108 -0.0187 179.9596 179.9942 -0.0275 0.0135 -179.9649 179.8776 -0.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2560 LenP2D= 9458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 6.31D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00383 0.01581 0.01978 0.02147 0.02153 0.02157 0.02157 0.02160 0.02173 0.02183 0.02197 0.02413 0.07346 0.07660 0.15826 0.15994 0.16000 0.16000 0.16018 0.16054 0.16093 0.16384 0.17040 0.21859 0.22078 0.22463 0.23250 0.25165 0.26009 0.34207 0.34268 0.34550 0.35227 0.35268 0.35287 0.35580 0.40509 0.42009 0.42393 0.43582 0.45224 0.45524 0.46641 0.47685 0.52527 0.53086 0.56540 RFO step: Lambda=-1.87370210D-07. 1 2 3 0.00172239 0.00000337 0.00000000 0.00000398 0.00000233 0.00000233 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.68207 1.86578 2.62824 2.75237 1.92489 2.70495 2.68659 2.65174 2.67448 2.06842 2.68216 2.07612 2.66663 2.07065 2.06831 2.09807 2.09791 2.08352 1.93489 2.15314 2.03251 2.09754 2.06602 2.16425 2.05292 1.99546 2.16301 2.12471 2.10648 2.08616 2.09054 2.09252 2.09236 2.09830 2.10842 2.08160 2.09317 2.08132 2.09361 2.10826 1.95588 1.95484 1.90727 1.87859 1.88251 1.88191 3.13832 -0.00340 3.14153 -0.00008 -0.00220 3.13937 1.06312 -1.05029 -3.13448 -2.07626 2.09351 0.00933 0.00021 -3.14125 -3.14137 0.00036 3.14125 -0.00093 -0.00036 3.14064 3.14147 0.00007 -0.00027 3.14152 0.00028 3.14151 -3.14072 0.00051 0.00017 -3.14137 3.14157 0.00003 -0.00018 3.14136 -3.14141 0.00013 0.00021 0.00000 -0.00006 -0.00006 -0.00002 -0.00002 -0.00007 -0.00012 0.00004 -0.00001 0.00008 -0.00003 -0.00010 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00007 0.00006 -0.00002 0.00007 -0.00005 -0.00004 0.00005 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00044 -0.00003 -0.00014 -0.00009 -0.00011 -0.00004 -0.00017 -0.00027 0.00012 -0.00007 0.00021 -0.00011 -0.00028 -0.00001 -0.00005 -0.00012 -0.00011 -0.00005 -0.00047 -0.00021 0.00020 0.00004 0.00003 0.00019 -0.00021 -0.00013 -0.00026 0.00039 -0.00006 0.00045 -0.00038 -0.00022 0.00036 -0.00014 0.00020 -0.00019 -0.00001 -0.00009 0.00001 0.00008 -0.00049 0.00025 0.00013 0.00010 -0.00036 0.00039 0.00011 -0.00015 0.00149 0.00149 0.00112 0.00113 -0.00489 -0.00484 -0.00557 -0.00451 -0.00446 -0.00519 -0.00019 0.00006 -0.00020 0.00006 0.00022 0.00027 0.00023 0.00028 0.00004 -0.00006 -0.00024 -0.00034 -0.00033 -0.00026 -0.00038 -0.00031 0.00013 -0.00010 0.00024 0.00000 0.00015 0.00038 0.00007 0.00031 0.00022 0.00005 -0.00005 -0.00003 0.00006 0.00004 -0.00002 -0.00007 0.00005 0.00003 0.00008 0.00001 0.00001 0.00002 0.00000 0.00005 0.00006 0.00002 0.00010 0.00000 -0.00010 0.00010 -0.00003 -0.00002 0.00005 0.00004 -0.00005 0.00001 -0.00004 0.00013 -0.00010 -0.00004 0.00005 -0.00002 -0.00002 -0.00011 0.00013 0.00004 -0.00008 0.00004 0.00017 0.00003 -0.00010 -0.00003 0.00002 -0.00010 0.00010 0.00031 -0.00032 -0.00052 0.00057 0.00037 0.00022 0.00011 0.00029 -0.00070 -0.00081 -0.00064 -0.00004 -0.00025 0.00014 -0.00007 -0.00001 0.00027 -0.00021 0.00007 0.00013 -0.00003 0.00036 0.00020 0.00019 0.00024 -0.00009 -0.00005 -0.00037 -0.00012 -0.00021 0.00004 0.00010 -0.00015 0.00006 -0.00020 0.00066 0.00002 -0.00020 -0.00012 -0.00005 0.00000 -0.00020 -0.00034 0.00017 -0.00004 0.00029 -0.00010 -0.00027 0.00001 -0.00004 -0.00007 -0.00005 -0.00004 -0.00038 -0.00022 0.00010 0.00013 0.00000 0.00016 -0.00016 -0.00008 -0.00031 0.00039 -0.00010 0.00058 -0.00048 -0.00026 0.00042 -0.00015 0.00017 -0.00029 0.00012 -0.00005 -0.00007 0.00012 -0.00033 0.00028 0.00002 0.00007 -0.00034 0.00029 0.00021 0.00016 0.00116 0.00097 0.00169 0.00150 -0.00467 -0.00473 -0.00528 -0.00521 -0.00527 -0.00583 -0.00023 -0.00019 -0.00005 -0.00001 0.00021 0.00054 0.00002 0.00035 0.00017 -0.00010 0.00012 -0.00015 -0.00014 -0.00002 -0.00047 -0.00035 -0.00024 -0.00022 0.00003 0.00005 0.00025 0.00023 0.00013 0.00011 2.68273 1.86580 2.62805 2.75225 1.92484 2.70494 2.68639 2.65140 2.67464 2.06838 2.68244 2.07601 2.66635 2.07066 2.06827 2.09800 2.09786 2.08348 1.93451 2.15291 2.03261 2.09766 2.06602 2.16441 2.05276 1.99538 2.16270 2.12511 2.10638 2.08675 2.09006 2.09226 2.09277 2.09815 2.10859 2.08130 2.09329 2.08127 2.09354 2.10838 1.95555 1.95513 1.90729 1.87866 1.88217 1.88220 3.13853 -0.00324 -3.14049 0.00089 -0.00051 3.14088 1.05846 -1.05502 -3.13975 -2.08147 2.08824 0.00350 -0.00002 -3.14144 -3.14142 0.00035 3.14146 -0.00039 -0.00034 3.14100 -3.14155 -0.00003 -0.00015 3.14137 0.00014 3.14149 -3.14120 0.00016 -0.00006 -3.14159 -3.14159 0.00008 0.00007 -3.14159 -3.14128 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000038 0.009422 0.001722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.480180e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 9 9 9 4 18 3 9 11 4 5 6 7 10 8 12 8 13 14 15 16 17 1.4193 0.9873 1.3908 1.4565 1.0186 1.4314 1.4217 1.4032 1.4153 1.0946 1.4193 1.0986 1.4111 1.0957 1.0945 1.1103 1.1102 1.1026 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 3 3 9 2 2 4 1 1 3 3 3 7 4 4 8 5 5 8 6 6 7 2 2 2 15 15 16 1 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 18 9 11 11 4 5 5 3 6 6 7 10 10 8 12 12 8 13 13 7 14 14 15 16 17 16 17 17 110.8612 123.3656 116.4542 120.18 118.374 124.0021 117.6238 114.3314 123.9315 121.7371 120.6925 119.5284 119.7791 119.8927 119.8833 120.224 120.8033 119.2667 119.93 119.2506 119.9552 120.7942 112.0636 112.0043 109.2785 107.6355 107.8598 107.8254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 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 18 18 9 9 11 11 3 3 3 11 11 11 2 2 5 5 2 2 4 4 1 1 3 3 3 3 10 10 4 4 12 12 5 5 13 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 4 3 3 3 3 9 9 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 3 6 4 5 4 5 15 16 17 15 16 17 1 6 1 6 7 10 7 10 8 12 8 12 8 13 8 13 7 14 7 14 6 14 6 179.8127 -0.195 -180.0036 -0.0047 -0.1261 179.8729 60.9124 -60.1773 -179.5922 -118.9607 119.9496 0.5346 0.012 -179.9804 -179.987 0.0206 179.9806 -0.0533 -0.0204 179.9456 -180.0073 0.0039 -0.0156 179.9957 0.0158 179.9953 -179.9501 0.0294 0.01 -179.9871 -180.0013 0.0016 -0.0102 -180.0131 -179.9896 -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 0 114.081 AuxInfo=1/0/N:9,7,8,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ONC3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s2;s5;s2;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.814067 0.000000 2.399101 1.412001 0.000000 1.362988 2.438132 1.394730 0.000000 3.667340 2.423382 1.394943 2.415959 0.000000 2.377467 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2.829489 0.000000 4.224823 3.762207 2.465401 2.808231 1.415271 2.441940 0.000000 3.771674 4.253018 2.863581 2.443112 2.457572 1.419336 1.411117 0.000000 4.128476 1.456493 2.506772 3.791935 2.987126 4.980164 4.401421 5.234066 0.000000 4.572937 2.746250 2.180165 3.438151 1.094561 3.924011 2.177108 3.444572 2.670661 0.000000 2.225308 1.018610 2.057701 2.548617 3.367190 3.949098 4.523099 4.764507 2.156525 3.749290 0.000000 2.752084 4.594060 3.466671 2.170778 3.928090 1.098633 3.440943 2.188922 5.935551 5.022627 4.636687 0.000000 5.320116 4.650463 3.451048 3.903954 2.172534 3.437570 1.095740 2.175970 5.054097 2.494580 5.490952 4.350914 0.000000 4.667288 5.347325 3.958079 3.433627 3.452106 2.182616 2.184168 1.094503 6.309125 4.351105 5.838064 2.518878 2.518183 0.000000 4.691844 2.137498 2.864851 4.197188 3.012826 5.255015 4.370005 5.332494 1.110253 2.499408 2.898734 6.251798 4.888197 6.364915 0.000000 4.691660 2.136706 2.859230 4.193293 3.002642 5.249089 4.359568 5.323909 1.110168 2.487681 2.902705 6.246836 4.876635 6.355969 1.792198 0.000000 4.541874 2.096993 3.396248 4.517554 4.062811 5.812347 5.471199 6.219199 1.102553 3.768075 2.338098 6.688325 6.153273 7.306929 1.788610 1.788151 0.000000 0.987326 3.662636 3.245227 1.996804 4.429152 2.565584 4.709872 3.972514 5.114930 5.385765 3.184048 2.406082 5.794101 4.700512 5.654710 5.655355 5.514603 0.000000 2.4978018 1.4700775 0.9309402 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2558 LenP2D= 9406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 6.66D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -401.396621497140 -401.451318712295 -0.054697215155 -401.560168720063 -0.108850007768 -401.567932693054 -0.007763972992 -401.575624789305 -0.007692096250 -401.576246645043 -0.000621855739 -401.576254520352 -0.000007875309 -401.576260240440 -0.000005720088 -401.576255425097 0.000004815343 -401.576255386372 0.000000038725 -401.576255538673 -0.000000152302 -401.576255555088 -0.000000016415 -401.576255559808 -0.000000004720 -401.576255559857 -0.000000000048 -401.576255559873 -0.000000000017 -401.576255559871 0.000000000003 -401.576255560 16 4.001462462474e+02 -1.797769428621e+03 5.653966971818e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18335815. IVT= 55090 IEndB= 55090 NGot= 4160749568 MDV= 4143369038 LenX= 4143369038 LenY= 4143356933 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04710535e-01 3.78645453e-01 -2.04031397e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.032141737 0.024482076 0.001747039 -0.019104961 0.023022921 0.005899062 0.045484449 -0.002441376 0.003896956 -0.028907429 -0.010454289 -0.000082012 -0.007352315 -0.014694237 -0.001923418 -0.005188988 -0.003133613 0.000765190 -0.004034242 -0.009642305 -0.000552094 -0.015484115 -0.004616859 -0.001035514 0.009145218 -0.005878347 0.000335161 0.006717800 -0.000972673 0.000467547 -0.000776770 0.004537889 -0.001297538 -0.004066379 0.007739797 -0.000839715 -0.001941068 -0.006014376 0.000123397 -0.006212317 -0.000658625 -0.000519418 -0.000687178 -0.006417457 -0.009315143 0.002209263 -0.009188768 0.002387772 0.005149973 0.002390779 0.000828372 -0.007092675 0.011939464 -0.000885644 0.045484449 0.011447850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -401.588701915750 -401.588744477263 -0.000042561513 -401.588741243478 0.000003233785 -401.588740864155 0.000000379323 -401.588741396686 -0.000000532531 -401.588741394759 0.000000001927 -401.588741405902 -0.000000011143 -401.588741406100 -0.000000000199 -401.588741406127 -0.000000000027 -401.588741406129 -0.000000000001 -401.588741406 10 3.995604893347e+02 -1.786341386407e+03 5.600891179406e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18334888. IVT= 55090 IEndB= 55090 NGot= 4160749568 MDV= 4143369038 LenX= 4143369038 LenY= 4143356933 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= 5886 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 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 -18.790023 -14.001588 -9.952345 -9.936562 -9.923857 -9.897878 -9.889213 -9.888482 -9.887303 -0.964002 -0.843709 -0.752801 -0.669613 -0.661253 -0.611563 -0.558793 -0.528548 -0.486484 -0.463971 -0.433058 -0.399556 -0.387501 -0.383817 -0.374205 -0.347460 -0.344586 -0.336535 -0.300146 -0.295806 -0.281669 -0.250195 -0.197213 -0.151932 -0.016933 -0.004913 0.030678 0.082356 0.096399 0.107822 0.123620 0.134434 0.144439 0.156025 0.159093 0.175882 0.183183 0.194346 0.232431 0.238868 0.242967 0.263177 0.275143 0.291294 0.293196 0.318835 0.331049 0.345097 0.360475 0.362822 0.377697 0.399996 0.408206 0.413017 0.424260 0.427966 0.433371 0.447128 0.485399 0.500518 0.515481 0.528937 0.578581 0.588904 0.629064 0.630378 0.657806 0.704171 0.713509 0.733078 0.734601 0.830599 0.870001 0.912884 0.930939 0.937540 0.982399 0.994565 1.033915 1.052844 1.066484 1.125962 1.145164 1.160790 1.186855 1.254986 1.334343 1.458503 1.511575 1.735644 22.272666 22.543139 22.560182 22.597175 22.666966 22.676505 22.783224 31.540712 41.522585 29.117366 22.046833 15.956319 15.956232 15.958583 15.955350 15.956346 15.955475 15.956659 2.567128 1.881030 1.569098 1.627324 1.692518 1.563768 1.608892 1.547880 1.412150 1.517124 1.449961 1.330503 1.020846 1.307733 1.448876 1.298643 1.239438 1.716242 1.439400 1.828978 1.570611 1.241507 1.443606 1.597826 1.508145 1.566242 1.497883 1.372403 1.262373 1.411017 1.831008 1.230121 1.102718 1.270504 1.203557 1.992849 1.118564 1.550792 1.123389 1.240417 1.199273 1.375237 1.473169 1.291868 1.910283 1.702639 1.729381 1.378583 1.408531 1.602207 1.688852 2.205928 1.519272 1.942926 1.569980 2.239611 1.794805 2.591170 1.892154 1.527485 1.825173 2.432589 2.079831 2.185210 1.893265 3.148103 1.809793 3.090073 2.445831 2.757783 2.568745 2.852409 3.121958 2.989551 2.970121 2.870593 2.857366 2.976885 2.874770 2.496494 2.614545 2.760071 2.689414 2.701186 2.822977 2.661325 2.722297 2.854118 3.908256 5.074980 57.411324 57.396493 57.402967 57.407225 57.393325 57.396288 57.381035 80.070559 105.845196 3.995604893347D+02 PT558.700S Sat Jun 3 14:24:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C H H H H H H H H H -0.442597 -0.419947 0.324243 0.187454 -0.332827 -0.407069 -0.263730 -0.241138 -0.649804 0.237571 0.312136 0.212200 0.225292 0.225867 0.227108 0.223044 0.221058 0.361139 0.00000 -9.89788 -9.88921 -9.88848 -9.88730 -0.96400 -0.84371 -0.75280 -0.66961 -0.66125 -0.61156 -0.55879 -0.52855 -0.48648 -0.46397 -0.43306 -0.39956 -0.38750 -0.38382 -0.37421 -0.34746 -0.34459 -0.33653 -0.30015 -0.29581 -0.28167 -0.25019 -0.19721 -0.15193 -0.01693 -0.00491 0.03068 0.08236 0.09640 0.10782 0.12362 0.13443 0.14444 0.15603 0.15909 0.17588 0.18318 0.19435 0.23243 0.23887 0.24297 0.26318 0.27514 0.29129 0.29320 0.31884 0.33105 0.34510 0.36047 0.36282 0.37770 0.40000 0.40821 0.41302 0.42426 0.42797 0.43337 0.44713 0.48540 0.50052 0.51548 0.52894 0.57858 0.58890 0.62906 0.63038 0.65781 0.70417 0.71351 0.73308 0.73460 0.83060 0.87000 0.91288 0.93094 0.93754 0.98240 0.99457 1.03391 1.05284 1.06648 1.12596 1.14516 1.16079 1.18685 1.25499 1.33434 1.45850 1.51157 1.73564 22.27267 22.54314 22.56018 22.59717 22.66697 22.67651 22.78322 31.54071 41.52258 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 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 -18.79002 -14.00159 -9.95234 -9.93656 -9.92386 -9.89788 -9.88921 -9.88848 -9.88730 -0.96400 -0.84371 -0.75280 -0.66961 -0.66125 -0.61156 -0.55879 -0.52855 -0.48648 -0.46397 -0.43306 -0.39956 -0.38750 -0.38382 -0.37421 -0.34746 -0.34459 -0.33653 -0.30015 -0.29581 -0.28167 -0.25019 -0.19721 -0.15193 -0.01693 -0.00491 0.03068 0.08236 0.09640 0.10782 0.12362 0.13443 0.14444 0.15603 0.15909 0.17588 0.18318 0.19435 0.23243 0.23887 0.24297 0.26318 0.27514 0.29129 0.29320 0.31884 0.33105 0.34510 0.36047 0.36282 0.37770 0.40000 0.40821 0.41302 0.42426 0.42797 0.43337 0.44713 0.48540 0.50052 0.51548 0.52894 0.57858 0.58890 0.62906 0.63038 0.65781 0.70417 0.71351 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6PY 6PZ 10 H 1S 2S 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 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 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 H 1S|2S|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 1.13227 0.85951 0.94197 0.90275 1.15580 0.97826 1.32679 0.40830 0.23390 0.54460 1.15902 0.83134 0.80832 0.71972 0.93453 0.97674 1.22558 0.10273 0.15672 0.49673 1.17437 0.81409 0.76582 0.30645 0.83544 0.93797 0.81129 -0.05896 -0.09738 0.20237 1.17439 0.81401 0.76744 0.31910 0.93412 0.75270 0.85835 0.01447 -0.00758 0.21830 1.17432 0.81418 0.74594 0.51788 0.92334 0.90022 0.81037 0.06228 0.10412 0.28783 1.17433 0.81418 0.74547 0.52146 0.89823 0.92688 0.80800 0.03921 0.13937 0.28449 1.17440 0.81417 0.75185 0.52877 0.90712 0.93155 0.76847 -0.00497 0.11762 0.25319 1.17437 0.81424 0.75004 0.51223 0.93068 0.89305 0.79143 0.13833 -0.02182 0.26250 1.17424 0.81445 0.73165 0.69384 0.85643 0.88160 0.94923 0.15483 0.16271 0.21780 0.51687 0.24816 0.48957 0.17854 0.51372 0.27634 0.51665 0.26625 0.51614 0.26215 0.51078 0.26334 0.51079 0.26323 0.51259 0.26663 0.48266 0.15717 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C H H H H H H H H H -0.484141 -0.411435 0.308549 0.154710 -0.340476 -0.351628 -0.242175 -0.245050 -0.636789 0.234970 0.331892 0.209935 0.217098 0.221717 0.225883 0.225984 0.220788 0.360169 0.00000 3.05313122e-01 4.20672029e-01 3.34471661e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7760 1.0692 0.0009 1.3212 -44.1476 -44.6144 -58.8553 -4.4135 -0.5035 0.3959 5.0582 4.5914 -9.6496 -4.4135 -0.5035 0.3959 6.0225 22.7499 9.0860 -14.3407 4.8322 2.3061 1.3813 2.8119 2.9895 -0.2271 -890.0859 -451.4290 -71.7472 15.3455 7.4591 -25.2239 -3.6049 11.8904 -7.1967 -234.1535 -195.8703 -113.7712 -1.7401 3.1445 -2.9396 0 -401.5887414 5.885E-9 8.102E-5 3.7606339,3.413589,-7.1742229,-3.2813298,-0.374317,0.2943462 C01 [X(C7H9N1O1)] 0.3053131 0.420672 0.0003345 @ 0.000082324 0.000208296 -0.000008800 -0.000004577 0.000006599 0.000015696 0.000029664 -0.000040941 -0.000002492 -0.000184926 -0.000328451 -0.000007041 0.000143350 0.000092617 -0.000003633 0.000117245 0.000217414 -0.000024511 -0.000115141 0.000081049 0.000001932 0.000028946 -0.000181768 0.000009554 -0.000046599 0.000010435 0.000031112 -0.000047901 -0.000027033 0.000006375 -0.000009686 -0.000014417 0.000015189 -0.000010250 -0.000050785 -0.000000472 0.000029196 -0.000011447 -0.000003272 0.000014134 0.000000782 0.000004360 0.000011898 0.000014838 0.000008373 0.000000031 0.000034695 -0.000014845 -0.000010412 0.000004506 -0.000029942 -0.000027293 -0.000016391 0.000002416 114.081 AuxInfo=1/0/N:9,7,8,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ONC3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s2;s5;s2;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000069138 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:9,7,8,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ONC3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s2;s5;s2;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6270.inp" -scrdir="/scratch/" chk=000069138-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 000069138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 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 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 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 (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| 0.000365 0.000086 0.013364 0.003239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.557186e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 425.1030528312 108 252 108 33 33 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,7,8,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ONC3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s2;s5;s2;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.678013 0.000000 2.395278 1.390806 0.000000 1.419293 2.423921 1.431397 0.000000 3.697909 2.483346 1.421681 2.440732 0.000000 2.491366 3.722115 2.476106 1.403238 2.829488 0.000000 4.224822 3.762207 2.465401 2.808231 1.415271 2.441939 0.000000 3.771674 4.253017 2.863581 2.443112 2.457572 1.419336 1.411117 0.000000 4.128476 1.456493 2.506771 3.791935 2.987126 4.980163 4.401420 5.234066 0.000000 4.572937 2.746250 2.180165 3.438152 1.094561 3.924011 2.177108 3.444573 2.670661 0.000000 2.225308 1.018610 2.057701 2.548617 3.367191 3.949097 4.523099 4.764507 2.156525 3.749291 0.000000 2.752084 4.594060 3.466672 2.170778 3.928090 1.098634 3.440943 2.188923 5.935550 5.022628 4.636687 0.000000 5.320116 4.650463 3.451048 3.903954 2.172534 3.437570 1.095741 2.175970 5.054098 2.494580 5.490953 4.350914 0.000000 4.667288 5.347324 3.958079 3.433627 3.452105 2.182617 2.184168 1.094503 6.309125 4.351105 5.838064 2.518878 2.518182 0.000000 4.691845 2.137498 2.864851 4.197189 3.012826 5.255015 4.370005 5.332495 1.110253 2.499408 2.898735 6.251799 4.888198 6.364915 0.000000 4.691660 2.136706 2.859230 4.193293 3.002642 5.249089 4.359568 5.323909 1.110169 2.487682 2.902705 6.246836 4.876635 6.355969 1.792199 0.000000 4.541874 2.096993 3.396247 4.517554 4.062811 5.812346 5.471198 6.219199 1.102553 3.768075 2.338097 6.688325 6.153273 7.306928 1.788610 1.788151 0.000000 0.987325 3.662635 3.245227 1.996803 4.429152 2.565584 4.709872 3.972514 5.114929 5.385765 3.184048 2.406082 5.794101 4.700512 5.654710 5.655354 5.514602 0.000000 C7H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,7,8,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ONC3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s2;s5;s2;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; 2.4978016 1.4700778 0.9309403 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= 2628 NPrTT= 13419 LenC2= 2558 LenP2D= 9406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 6.66D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 108 108 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -401.421402987305 -401.466720000502 -0.045317013198 -401.567974596530 -0.101254596027 -401.576647453698 -0.008672857168 -401.587916859813 -0.011269406115 -401.588780217428 -0.000863357614 -401.588789935320 -0.000009717892 -401.588798650456 -0.000008715136 -401.588766901297 0.000031749159 -401.588766785622 0.000000115675 -401.588767009839 -0.000000224217 -401.588767021659 -0.000000011820 -401.588767027587 -0.000000005929 -401.588767027665 -0.000000000078 -401.588767027708 -0.000000000043 -401.588767027709 0.000000000000 -401.588767028 16 3.995603568524e+02 -1.786341145989e+03 5.600889692776e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18334852. IVT= 55054 IEndB= 55054 NGot= 402653184 MDV= 385272690 LenX= 385272690 LenY= 385260585 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18330653. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.34D-15 1.75D-09 XBig12= 2.75D+02 1.19D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.34D-15 1.75D-09 XBig12= 5.91D+01 1.83D+00. 54 vectors produced by pass 2 Test12= 4.34D-15 1.75D-09 XBig12= 3.64D-01 9.63D-02. 54 vectors produced by pass 3 Test12= 4.34D-15 1.75D-09 XBig12= 1.28D-04 1.96D-03. 33 vectors produced by pass 4 Test12= 4.34D-15 1.75D-09 XBig12= 1.16D-08 1.67D-05. 4 vectors produced by pass 5 Test12= 4.34D-15 1.75D-09 XBig12= 7.21D-13 8.86D-08. 2 vectors produced by pass 6 Test12= 4.34D-15 1.75D-09 XBig12= 3.07D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 255 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.261 -2.678 96.726 -0.019 0.000 41.025 231.468 -17.505 196.723 -0.029 -0.002 59.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT364.100S Sat Jun 3 14:26:10 2017 -18.79002 -14.00159 -9.95235 -9.93656 -9.92386 -9.89789 -9.88922 -9.88849 -9.88731 -0.96400 -0.84371 -0.75281 -0.66961 -0.66125 -0.61156 -0.55879 -0.52855 -0.48649 -0.46397 -0.43306 -0.39956 -0.38750 -0.38382 -0.37421 -0.34746 -0.34459 -0.33654 -0.30015 -0.29581 -0.28167 -0.25020 -0.19721 -0.15193 -0.01693 -0.00491 0.03068 0.08235 0.09640 0.10781 0.12362 0.13443 0.14443 0.15602 0.15909 0.17588 0.18318 0.19434 0.23242 0.23886 0.24296 0.26317 0.27513 0.29124 0.29318 0.31883 0.33104 0.34509 0.36048 0.36283 0.37770 0.40000 0.40821 0.41296 0.42426 0.42794 0.43329 0.44713 0.48540 0.50052 0.51547 0.52894 0.57859 0.58890 0.62909 0.63038 0.65781 0.70417 0.71352 0.73308 0.73460 0.83060 0.87000 0.91289 0.93094 0.93754 0.98240 0.99456 1.03390 1.05284 1.06648 1.12596 1.14515 1.16079 1.18685 1.25498 1.33434 1.45850 1.51156 1.73565 22.27266 22.54313 22.56018 22.59717 22.66696 22.67650 22.78322 31.54071 41.52258 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C H H H H H H H H H -0.484128 -0.411412 0.308555 0.154668 -0.340529 -0.351611 -0.242172 -0.245018 -0.636810 0.234970 0.331887 0.209943 0.217105 0.221716 0.225887 0.225985 0.220791 0.360172 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.123957 -0.079525 0.308555 0.154668 -0.105559 -0.141669 -0.025066 -0.023302 0.035854 0.00000 -2.91739083e-01 4.30171164e-01 3.15731894e-03 1.19260813e+02 -2.67799973e+00 9.67260172e+01 -1.94356280e-02 4.00393484e-04 4.10253415e+01 -0.0007 -0.0004 0.0007 8.6238 13.5772 13.8888 102.0088 155.4543 201.2555 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 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 102.0041 155.4520 201.2552 203.7838 289.1236 318.8883 328.0795 437.9525 457.9763 496.6256 511.4100 560.8650 584.5102 717.6060 730.2159 752.3500 817.0384 819.8551 883.5210 947.0374 1031.2968 1057.5666 1090.2424 1126.4535 1135.4672 1162.0704 1177.1256 1220.1837 1278.4859 1331.8729 1410.9423 1437.5991 1453.3670 1466.0608 1474.1105 1503.2223 1530.2968 1597.2853 1634.5261 2936.0310 2994.1139 3090.8888 3107.3447 3131.0806 3152.0012 3167.7188 3591.5023 3609.1700 3.1551 1.5941 3.0899 1.9552 2.5437 1.3085 4.2145 2.0582 1.3201 5.4772 4.3831 3.9665 5.7275 3.7076 1.2422 4.2831 1.4841 5.6095 1.3770 1.2861 2.2112 3.0187 1.7400 1.2786 1.5309 1.2016 1.3210 2.0389 1.6504 1.8565 3.4503 1.9159 1.5479 1.0413 1.6364 1.0813 3.4752 5.8250 6.5265 1.0381 1.1006 1.0951 1.0890 1.0864 1.0925 1.1000 1.0773 1.0663 0.0193 0.0227 0.0737 0.0478 0.1253 0.0784 0.2673 0.2326 0.1631 0.7959 0.6754 0.7351 1.1529 1.1249 0.3902 1.4284 0.5837 2.2215 0.6333 0.6796 1.3856 1.9893 1.2186 0.9559 1.1629 0.9560 1.0785 1.7885 1.5894 1.9403 4.0469 2.3329 1.9264 1.3187 2.0951 1.4397 4.7949 8.7561 10.2734 5.2726 5.8130 6.1641 6.1950 6.2752 6.3948 6.5032 8.1869 8.1839 11.3803 1.1116 2.9514 0.8417 34.6576 125.8944 8.8731 50.5996 64.6503 0.2295 5.4829 0.0008 1.4390 0.1666 123.9654 8.6945 1.4605 19.8385 5.0050 0.0812 7.4353 68.0621 62.6788 2.2231 133.4903 3.4886 9.9504 2.7165 43.1380 29.6812 29.3016 9.7153 10.5702 11.7513 4.4632 21.4084 214.4880 12.4533 146.7765 106.9573 61.4321 27.2921 19.4482 8.4032 28.2764 17.3360 58.0842 36.7181 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.20 0.00 0.00 0.14 0.00 0.00 0.02 0.00 0.00 0.17 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 -0.12 0.00 0.00 -0.26 0.00 0.00 0.27 0.00 0.00 0.08 0.00 0.00 -0.25 0.00 0.00 0.06 0.00 0.00 -0.24 -0.21 -0.18 -0.39 0.21 0.18 -0.39 0.00 0.00 -0.36 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 0.14 0.27 -0.38 -0.30 -0.26 0.37 -0.30 0.00 0.00 0.52 0.00 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