Gaussian 09 GINC-KIMIK2019 CBGUSER 000097347 EM64L-G09RevD.01 21-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:9,8,4,7,3,5,6,2,1/CRV:1.3,2.3,4.3,6.3,7.3,9.1/rA:16O1NCCC3C3C3C3C3HHHHHHH/rB:;s2;s3;s2;s1s4s5;s2;s5;s7s8;s3;s3;s4;s4;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31575.inp" -scrdir="/scratch/" chk=000097347.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 000097347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 12 12 12 12 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 7 7 8 8 9 6 3 5 7 4 10 11 6 12 13 6 8 9 14 9 15 16 1.2208 1.4485 1.3596 1.3473 1.5498 1.0935 1.0934 1.5318 1.0939 1.0939 1.4243 1.3687 1.3871 1.0811 1.4312 1.0806 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 2 4 4 10 3 3 3 6 6 12 2 2 6 1 1 4 2 2 9 5 5 9 7 7 8 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 7 7 4 10 11 10 11 11 6 12 13 12 13 13 6 8 8 4 5 5 9 14 14 9 15 15 8 16 16 112.9498 135.151 111.8992 103.9298 108.6317 108.6275 112.2329 112.2339 110.8447 105.2737 110.993 110.9916 109.7908 109.8013 109.8952 111.6227 108.0133 140.364 125.719 128.057 106.224 105.84 122.6706 131.4893 105.8503 126.9727 127.177 108.3971 125.2109 126.392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 5 5 5 7 7 7 3 3 7 7 3 3 5 5 2 2 2 10 10 10 11 11 11 3 3 12 12 13 13 2 2 8 8 2 2 6 6 2 2 14 14 5 5 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 3 3 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 4 10 11 4 10 11 6 8 6 8 9 14 9 14 6 12 13 6 12 13 6 12 13 1 5 1 5 1 5 1 4 1 4 9 15 9 15 8 16 8 16 7 16 7 16 -0.0639 -119.7351 119.6064 179.9919 60.3207 -60.3378 0.0335 -179.9564 179.9911 0.0012 179.9435 -0.0456 -0.0011 -179.9902 0.0674 -118.6652 118.8118 117.2602 -1.4723 -123.9953 -117.1209 124.1465 1.6235 179.9568 -0.051 -60.5088 119.4835 60.4185 -119.5892 -179.9942 0.0138 -0.0092 179.9988 -0.0007 179.9947 -179.986 0.0094 0.0007 179.9986 179.9884 -0.0137 0.0 -179.9979 -179.9954 0.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 100 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 16 16 16 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= 2346 NPrTT= 12145 LenC2= 2294 LenP2D= 8748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.89D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00431 0.00932 0.01637 0.01712 0.01922 0.02043 0.02171 0.02192 0.02319 0.03894 0.04189 0.05425 0.05832 0.08094 0.08357 0.08491 0.10707 0.15358 0.16002 0.16023 0.21759 0.22642 0.22890 0.24961 0.26246 0.28791 0.30488 0.34176 0.34365 0.34417 0.34442 0.35567 0.35852 0.35941 0.36236 0.37642 0.41799 0.43155 0.48167 0.52330 0.55054 0.89460 RFO step: Lambda=-8.05646156D-05 EMin= 4.31491524D-03 1 2 3 0.00202135 0.00000603 0.00000000 0.00000434 0.00000182 0.00000182 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D39 D40 D41 D42 D43 D44 D45 2.38117 2.80333 2.64718 2.60294 2.95122 2.08656 2.08658 2.95519 2.08539 2.08536 2.76064 2.66822 2.68259 2.05812 2.70632 2.05587 2.05835 1.99050 2.37023 1.92246 1.79856 1.92394 1.92384 1.96127 1.96113 1.89391 1.86153 1.95947 1.95956 1.90215 1.90235 1.87776 1.92124 1.88326 2.47868 2.17780 2.25243 1.85295 1.87082 2.14051 2.27185 1.85994 2.20075 2.22250 1.88830 2.18554 2.20935 -0.00083 -2.09736 2.09550 3.14148 1.04495 -1.04538 0.00041 -3.14112 3.14147 -0.00005 3.14095 -0.00066 0.00005 -3.14155 0.00089 -2.08138 2.08347 2.07158 -0.01070 -2.12903 -2.06960 2.13131 0.01298 3.14092 -0.00071 -1.02315 2.11841 1.02158 -2.12004 -3.14141 0.00021 0.00007 -3.14149 0.00004 -3.14152 -3.14145 0.00018 -0.00003 3.14148 3.14158 -0.00010 0.00000 -3.14151 3.14155 0.00005 0.00107 -0.00013 0.00084 -0.00125 -0.00198 0.00001 0.00001 -0.00063 0.00002 0.00002 -0.00168 0.00022 0.00004 -0.00045 -0.00199 0.00001 0.00002 0.00062 0.00028 -0.00090 -0.00039 0.00014 0.00014 0.00013 0.00013 -0.00015 0.00013 0.00008 0.00008 -0.00009 -0.00009 -0.00012 -0.00141 0.00002 0.00139 -0.00067 -0.00039 0.00105 0.00079 -0.00046 -0.00032 0.00013 -0.00040 0.00027 -0.00004 -0.00010 0.00014 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 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00012 0.00012 -0.00012 -0.00012 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 0.00061 0.00000 0.00077 0.00021 -0.00022 0.00006 0.00006 -0.00009 0.00016 0.00016 0.00007 -0.00009 -0.00026 0.00017 -0.00030 0.00008 0.00001 -0.00040 -0.00030 0.00070 0.00027 -0.00032 -0.00032 0.00036 0.00036 -0.00034 0.00010 0.00053 0.00053 -0.00030 -0.00030 -0.00060 0.00007 -0.00085 0.00078 -0.00034 0.00038 -0.00004 -0.00074 0.00064 0.00010 0.00035 -0.00070 0.00035 0.00054 -0.00057 0.00003 0.00001 -0.00041 0.00043 0.00000 -0.00042 0.00042 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00006 -0.00006 -0.00005 0.00003 0.00003 0.00004 0.00000 0.00001 0.00053 0.00054 -0.00053 -0.00053 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00225 0.00013 0.00330 -0.00189 -0.00787 0.00019 0.00019 -0.00246 0.00035 0.00034 -0.00392 0.00085 -0.00021 -0.00106 -0.00570 0.00018 0.00014 0.00261 0.00039 -0.00300 -0.00121 0.00046 0.00049 0.00105 0.00107 -0.00176 0.00068 0.00200 0.00199 -0.00089 -0.00093 -0.00295 -0.00610 -0.00035 0.00645 -0.00310 -0.00091 0.00401 0.00250 -0.00134 -0.00116 0.00118 -0.00349 0.00231 -0.00033 -0.00100 0.00133 0.00011 -0.00065 0.00092 -0.00004 -0.00081 0.00076 -0.00010 -0.00012 0.00002 0.00000 0.00018 0.00013 0.00003 -0.00002 -0.00009 -0.00058 0.00036 0.00025 -0.00025 0.00069 -0.00047 -0.00096 -0.00002 0.00016 0.00003 0.00245 0.00233 -0.00211 -0.00223 -0.00010 0.00003 -0.00006 0.00007 -0.00003 -0.00001 -0.00006 -0.00004 -0.00005 0.00001 0.00001 0.00007 0.00004 -0.00001 0.00002 -0.00004 0.00286 0.00013 0.00407 -0.00168 -0.00810 0.00025 0.00025 -0.00255 0.00050 0.00050 -0.00385 0.00077 -0.00047 -0.00089 -0.00600 0.00026 0.00015 0.00221 0.00010 -0.00230 -0.00095 0.00014 0.00017 0.00141 0.00143 -0.00210 0.00079 0.00253 0.00252 -0.00119 -0.00123 -0.00356 -0.00603 -0.00120 0.00722 -0.00344 -0.00054 0.00398 0.00176 -0.00070 -0.00106 0.00152 -0.00419 0.00266 0.00021 -0.00157 0.00136 0.00012 -0.00106 0.00135 -0.00004 -0.00123 0.00118 -0.00010 -0.00013 0.00002 0.00000 0.00019 0.00014 0.00003 -0.00003 -0.00010 -0.00060 0.00036 0.00019 -0.00031 0.00064 -0.00043 -0.00093 0.00002 0.00016 0.00004 0.00298 0.00286 -0.00264 -0.00275 -0.00009 0.00003 -0.00006 0.00007 -0.00002 0.00000 -0.00006 -0.00004 -0.00004 0.00001 0.00002 0.00007 0.00004 -0.00001 0.00002 -0.00004 2.38403 2.80346 2.65124 2.60126 2.94313 2.08681 2.08683 2.95264 2.08589 2.08586 2.75680 2.66899 2.68213 2.05722 2.70032 2.05613 2.05850 1.99270 2.37032 1.92016 1.79761 1.92408 1.92401 1.96268 1.96256 1.89181 1.86231 1.96200 1.96208 1.90096 1.90113 1.87420 1.91522 1.88206 2.48591 2.17436 2.25189 1.85693 1.87258 2.13981 2.27079 1.86146 2.19656 2.22516 1.88852 2.18396 2.21071 -0.00070 -2.09842 2.09684 3.14144 1.04372 -1.04420 0.00030 -3.14124 3.14149 -0.00006 3.14114 -0.00052 0.00008 -3.14158 0.00080 -2.08198 2.08383 2.07177 -0.01101 -2.12839 -2.07003 2.13038 0.01300 3.14108 -0.00067 -1.02017 2.12127 1.01895 -2.12280 -3.14151 0.00025 0.00001 -3.14142 0.00001 -3.14152 -3.14151 0.00014 -0.00007 3.14149 -3.14159 -0.00003 0.00004 -3.14152 3.14157 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001994 0.000503 0.007943 0.002021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.123747e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 3 4 4 4 5 5 7 7 8 8 9 6 3 5 7 4 10 11 6 12 13 6 8 9 14 9 15 16 1.2601 1.4835 1.4008 1.3774 1.5617 1.1042 1.1042 1.5638 1.1035 1.1035 1.4609 1.412 1.4196 1.0891 1.4321 1.0879 1.0892 -DE/DX = 0.0011|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = -0.0012|-DE/DX = -0.002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0017|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.002|-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 3 3 5 2 2 2 4 4 10 3 3 3 6 6 12 2 2 6 1 1 4 2 2 9 5 5 9 7 7 8 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 7 7 4 10 11 10 11 11 6 12 13 12 13 13 6 8 8 4 5 5 9 14 14 9 15 15 8 16 16 114.0471 135.804 110.1488 103.0497 110.2339 110.2279 112.3727 112.3648 108.5132 106.6576 112.2692 112.2744 108.9852 108.9969 107.5877 110.0792 107.9027 142.0181 124.7787 129.0549 106.1664 107.1901 122.6423 130.1676 106.5666 126.0936 127.3398 108.1918 125.2219 126.5863 -DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0014|-DE/DX = 0.0|-DE/DX = 0.0014|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = 0.0011|-DE/DX = 0.0008|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 5 5 5 7 7 7 3 3 7 7 3 3 5 5 2 2 2 10 10 10 11 11 11 3 3 12 12 13 13 2 2 8 8 2 2 6 6 2 2 14 14 5 5 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 3 3 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 4 10 11 4 10 11 6 8 6 8 9 14 9 14 6 12 13 6 12 13 6 12 13 1 5 1 5 1 5 1 4 1 4 9 15 9 15 8 16 8 16 7 16 7 -0.0474 -120.17 120.0631 179.9936 59.871 -59.8959 0.0233 -179.9727 179.9929 -0.0031 179.963 -0.0376 0.0029 -179.9977 0.0512 -119.2544 119.3742 118.6926 -0.6131 -121.9845 -118.5791 122.1152 0.7438 179.9615 -0.0404 -58.6223 121.3758 58.5324 -121.4695 -179.9897 0.0123 0.0041 -179.9939 0.002 -179.996 -179.9919 0.0101 -0.0016 179.9934 -180.0009 -0.0059 -0.0003 -179.9952 179.9977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,8,4,7,3,5,6,2,1/CRV:1.3,2.3,4.3,6.3,7.3,9.1/rA:16O1NCCC3C3C3C3C3HHHHHHH/rB:;s2;s3;s2;s1s4s5;s2;s5;s7s8;s3;s3;s4;s4;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 3.481724 0.000000 3.635696 1.448510 0.000000 2.453599 2.362388 1.549792 0.000000 2.379654 1.359605 2.341483 2.365226 0.000000 1.220776 2.303138 2.449290 1.531801 1.424333 0.000000 4.602390 1.347265 2.584655 3.705982 2.242775 3.510530 0.000000 3.232111 2.207419 3.529461 3.733719 1.368678 2.627660 2.285929 0.000000 4.500891 2.181619 3.623376 4.363750 2.234176 3.658172 1.387131 1.431174 0.000000 4.329403 2.075074 1.093473 2.209064 3.057379 3.190797 2.929269 4.141930 4.071031 0.000000 4.328107 2.074986 1.093427 2.209041 3.056471 3.189757 2.929266 4.140857 4.070373 1.800601 0.000000 2.806228 3.105309 2.193883 1.093882 3.099344 2.162792 4.402657 4.423764 5.071093 2.355583 2.962400 0.000000 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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 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 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 1.13246 0.85922 0.97489 0.83886 1.23684 1.18167 0.98099 0.33554 0.29281 0.34159 1.15914 0.83099 0.83777 0.65671 1.01007 1.00508 1.11242 0.06455 0.07917 0.39951 1.17425 0.81424 0.73592 0.61547 0.82131 0.87007 0.97370 0.06243 0.09838 0.23498 1.17421 0.81417 0.72849 0.62793 0.88915 0.86813 0.94660 0.12301 0.08559 0.25837 1.17423 0.81399 0.76489 0.27533 0.94283 0.83476 0.87813 -0.09431 -0.16324 0.23351 1.17450 0.81389 0.79015 0.27944 0.91959 0.89697 0.71177 0.12196 0.11586 0.16132 1.17429 0.81427 0.75977 0.43545 0.82202 0.97171 0.84050 0.06608 0.11702 0.24180 1.17431 0.81419 0.75008 0.52270 0.89054 0.96058 0.79562 0.03368 0.21236 0.23276 1.17435 0.81422 0.75403 0.48912 0.94135 0.88570 0.80719 0.15344 -0.00415 0.26586 0.51859 0.23351 0.51861 0.23343 0.51153 0.22743 0.51151 0.22753 0.51467 0.22648 0.51441 0.21192 0.51686 0.23047 2.0107 4.2708 0.0005 4.7205 -54.4630 -49.0689 -52.9825 -6.6654 0.0023 0.0011 -2.2915 3.1025 -0.8110 -6.6654 0.0023 0.0011 25.4294 -0.6418 -0.0043 13.5839 15.0993 -0.0016 -8.5792 1.0816 -0.0011 -0.0026 -802.6551 -441.3565 -67.2980 -24.7751 -0.0005 0.1232 -0.0133 -0.0003 0.0030 -218.1042 -150.9755 -86.4723 0.0042 0.0019 3.8286 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,8,4,7,3,5,6,2,1/CRV:1.3,2.3,4.3,6.3,7.3,9.1/rA:16O1NCCC3C3C3C3C3HHHHHHH/rB:;s2;s3;s2;s1s4s5;s2;s5;s7s8;s3;s3;s4;s4;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 3.570349 0.000000 3.723024 1.483457 0.000000 2.506246 2.384499 1.561720 0.000000 2.457951 1.400825 2.420026 2.419055 0.000000 1.260061 2.345549 2.506920 1.563819 1.460870 0.000000 4.710497 1.377415 2.651018 3.759160 2.277909 3.571079 0.000000 3.369488 2.274198 3.637485 3.830995 1.411962 2.716511 2.309881 0.000000 4.630776 2.251270 3.727758 4.450827 2.279856 3.740600 1.419568 1.432124 0.000000 4.430638 2.133732 1.104160 2.229539 3.158606 3.265301 3.022520 4.274053 4.202896 0.000000 4.429516 2.133664 1.104170 2.229448 3.157875 3.264420 3.022554 4.273268 4.202458 1.792371 0.000000 2.830781 3.151576 2.227773 1.103539 3.163722 2.187731 4.482233 4.533651 5.178518 2.400215 2.992422 0.000000 2.830450 3.152466 2.227828 1.103525 3.164473 2.187874 4.483229 4.534521 5.179532 2.991867 2.400178 1.780873 0.000000 5.693209 2.168359 3.030713 4.402448 3.312465 4.499923 1.089110 3.377726 2.279438 3.164726 3.165230 5.070998 5.071985 0.000000 3.472366 3.325813 4.614119 4.560733 2.233172 3.204390 3.365561 1.087919 2.263751 5.265340 5.264401 5.201304 5.202106 4.408904 0.000000 5.603148 3.300224 4.756045 5.539362 3.336724 4.791181 2.232749 2.257636 1.089231 5.160955 5.160572 6.253810 6.254889 2.750882 2.741225 0.000000 3.0569411 1.6309097 1.0781114 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= 103 104 104 104 104 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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= 2346 NPrTT= 12145 LenC2= 2292 LenP2D= 8681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.10D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 104 104 104 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -400.208491225924 -400.171043162086 0.037448063838 -400.327462987997 -0.156419825911 -400.346504473619 -0.019041485622 -400.376147070816 -0.029642597198 -400.378892967717 -0.002745896901 -400.379111914979 -0.000218947262 -400.379130195473 -0.000018280494 -400.379131944289 -0.000001748816 -400.379258524585 -0.000126580297 -400.379258666026 -0.000000141441 -400.379258694706 -0.000000028681 -400.379258757616 -0.000000062909 -400.379258765062 -0.000000007446 -400.379258765644 -0.000000000582 -400.379258765678 -0.000000000033 -400.379258765690 -0.000000000013 -400.379258766 17 3.992598572183e+02 -1.785923663331e+03 5.600093317545e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15904975. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.91055174e-01 1.68026972e+00 1.98097672e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.041295924 -0.046194195 0.000012752 -0.012457278 0.026107405 -0.000009693 -0.005990265 0.011684262 -0.000055984 0.004405942 0.011785999 0.000052624 -0.007848956 -0.012982356 0.000005400 0.014631597 0.030760923 -0.000014020 0.011355851 0.015090764 0.000010855 0.030841880 -0.023330452 0.000004510 0.014502851 -0.027684215 -0.000003248 -0.001725009 0.008749274 -0.002899415 -0.001730245 0.008758133 0.002947376 -0.006514760 0.000670992 -0.002508333 -0.006504139 0.000658823 0.002464873 0.003575863 0.003216116 -0.000003422 -0.000318254 -0.004721383 -0.000004000 0.005070846 -0.002570090 -0.000000275 0.046194195 0.014126188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -400.390378554119 -400.390489378492 -0.000110824373 -400.390448154812 0.000041223680 -400.390530374656 -0.000082219843 -400.390531217305 -0.000000842649 -400.390632632760 -0.000101415456 -400.390632348137 0.000000284623 -400.390632824321 -0.000000476184 -400.390632858284 -0.000000033962 -400.390632865194 -0.000000006910 -400.390632865463 -0.000000000270 -400.390632865528 -0.000000000065 -400.390632865533 -0.000000000005 -400.390632866 13 3.984665058948e+02 -1.766827451695e+03 5.509841778581e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15904136. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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1.54289 0.35120 -0.02006 -0.00101 0.02135 0.02095 -0.03799 0.04306 -0.06761 0.07113 0.02763 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 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 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 1.13254 0.85915 0.97827 0.85734 1.21180 1.17249 0.98211 0.34065 0.31318 0.35513 1.15924 0.83100 0.83494 0.69994 0.99153 0.98459 1.10157 0.09164 0.10460 0.40813 1.17432 0.81428 0.73539 0.63143 0.80648 0.85892 0.96805 0.06772 0.10001 0.21948 1.17427 0.81419 0.72668 0.64649 0.88350 0.85208 0.94134 0.12534 0.08897 0.25482 1.17435 0.81408 0.76147 0.34095 0.92095 0.80609 0.86655 -0.10727 -0.15328 0.24365 1.17461 0.81393 0.78782 0.33467 0.89689 0.87877 0.69708 0.10542 0.10635 0.17358 1.17436 0.81432 0.76065 0.45114 0.80696 0.95779 0.82972 0.06053 0.11657 0.24885 1.17436 0.81422 0.75213 0.53125 0.87871 0.95155 0.78756 0.02797 0.20514 0.23937 1.17439 0.81426 0.75457 0.49691 0.93624 0.87553 0.80126 0.14708 -0.00306 0.26954 0.51342 0.24111 0.51342 0.24109 0.50762 0.23454 0.50762 0.23456 0.51134 0.23379 0.51102 0.21926 0.51255 0.23851 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N C C C C C C C H H H H H H H -0.202662 -0.207173 -0.376067 -0.507681 0.332461 0.030877 -0.220885 -0.362274 -0.266737 0.245464 0.245489 0.257832 0.257814 0.254877 0.269726 0.248940 0.00000 8.93049357e-01 1.70938178e+00 1.34982671e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2699 4.3448 0.0000 4.9020 -54.5296 -48.5311 -53.6727 -7.4105 0.0015 0.0018 -2.2851 3.7133 -1.4282 -7.4105 0.0015 0.0018 29.2964 1.7656 -0.0106 14.1365 16.3741 -0.0050 -8.5533 1.4928 -0.0041 -0.0020 -839.2283 -453.7435 -68.6449 -27.6594 -0.0094 -0.2394 -0.0088 -0.0076 -0.0008 -227.8877 -158.7667 -90.1657 0.0050 -0.0030 4.8637 0 -400.3906329 6.701E-9 0.001075 -1.6989318,2.760782,-1.0618502,-5.5095573,0.0011176,0.0013164 C01 [X(C7H7N1O1)] 0.8930494 1.7093818 0.0000135 @ -0.000784391 -0.000733007 -0.000002184 0.000251357 0.001970020 0.000009413 -0.001517316 -0.000964927 -0.000001912 0.001898215 0.000196053 -0.000003769 -0.001648595 -0.003076049 -0.000000364 0.002823316 0.002920000 0.000004557 -0.001357121 -0.000618673 -0.000000300 0.002615418 0.001505688 -0.000000519 -0.001328107 -0.001138595 -0.000006395 0.000004659 0.000120794 0.000071346 0.000004480 0.000123485 -0.000073950 -0.000198392 -0.000052368 0.000093144 -0.000196557 -0.000054928 -0.000091620 -0.000315531 -0.000326015 0.000000476 -0.000318410 0.000016889 0.000000678 0.000066974 0.000111634 0.000001400 114.081 AuxInfo=1/0/N:9,8,4,7,3,5,6,2,1/CRV:1.3,2.3,4.3,6.3,7.3,9.1/rA:16O1NCCC3C3C3C3C3HHHHHHH/rB:;s2;s3;s2;s1s4s5;s2;s5;s7s8;s3;s3;s4;s4;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000097347 EM64L-G09RevD.01 23-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H7NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:9,8,4,7,3,5,6,2,1/CRV:1.3,2.3,4.3,6.3,7.3,9.1/rA:16O1NCCC3C3C3C3C3HHHHHHH/rB:;s2;s3;s2;s1s4s5;s2;s5;s7s8;s3;s3;s4;s4;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8619.inp" -scrdir="/scratch/" chk=000097347-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 000097347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 12 12 12 12 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 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 (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| 0.003071 0.001076 0.010364 0.003507 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.930423e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 416.9861397713 104 244 104 32 32 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,8,4,7,3,5,6,2,1/CRV:1.3,2.3,4.3,6.3,7.3,9.1/rA:16O1NCCC3C3C3C3C3HHHHHHH/rB:;s2;s3;s2;s1s4s5;s2;s5;s7s8;s3;s3;s4;s4;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 3.570349 0.000000 3.723024 1.483457 0.000000 2.506247 2.384498 1.561719 0.000000 2.457951 1.400826 2.420027 2.419055 0.000000 1.260061 2.345550 2.506920 1.563819 1.460870 0.000000 4.710497 1.377415 2.651018 3.759160 2.277909 3.571079 0.000000 3.369487 2.274198 3.637485 3.830995 1.411962 2.716510 2.309881 0.000000 4.630775 2.251270 3.727758 4.450826 2.279856 3.740600 1.419569 1.432124 0.000000 4.430638 2.133731 1.104159 2.229539 3.158606 3.265301 3.022520 4.274052 4.202896 0.000000 4.429516 2.133664 1.104170 2.229447 3.157875 3.264421 3.022554 4.273268 4.202458 1.792371 0.000000 2.830782 3.151575 2.227772 1.103538 3.163722 2.187732 4.482232 4.533650 5.178517 2.400215 2.992421 0.000000 2.830450 3.152466 2.227828 1.103525 3.164473 2.187874 4.483229 4.534521 5.179532 2.991867 2.400178 1.780873 0.000000 5.693209 2.168359 3.030714 4.402448 3.312466 4.499923 1.089109 3.377727 2.279438 3.164726 3.165231 5.070998 5.071985 0.000000 3.472366 3.325813 4.614119 4.560733 2.233171 3.204389 3.365561 1.087919 2.263750 5.265339 5.264401 5.201304 5.202106 4.408904 0.000000 5.603148 3.300224 4.756045 5.539362 3.336724 4.791181 2.232749 2.257637 1.089231 5.160955 5.160572 6.253809 6.254890 2.750882 2.741225 0.000000 C7H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,8,4,7,3,5,6,2,1/CRV:1.3,2.3,4.3,6.3,7.3,9.1/rA:16O1NCCC3C3C3C3C3HHHHHHH/rB:;s2;s3;s2;s1s4s5;s2;s5;s7s8;s3;s3;s4;s4;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; 3.0569405 1.6309100 1.0781115 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= 2346 NPrTT= 12145 LenC2= 2292 LenP2D= 8681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.10D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 104 104 104 104 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -400.222019985093 -400.135180109431 0.086839875662 -400.336447369127 -0.201267259696 -400.358767700204 -0.022320331076 -400.386255833719 -0.027488133516 -400.390272535065 -0.004016701346 -400.390519872847 -0.000247337782 -400.390537206907 -0.000017334059 -400.390541110949 -0.000003904042 -400.390643821181 -0.000102710232 -400.390643868093 -0.000000046913 -400.390644005004 -0.000000136911 -400.390644061865 -0.000000056861 -400.390644080648 -0.000000018783 -400.390644081875 -0.000000001227 -400.390644081935 -0.000000000059 -400.390644081946 -0.000000000011 -400.390644081950 -0.000000000004 -400.390644082 18 3.984664928073e+02 -1.766827549178e+03 5.509842725179e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15904308. IVT= 52450 IEndB= 52450 NGot= 939524096 MDV= 924563117 LenX= 924563117 LenY= 924551860 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= 5460 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15899180. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.52D-15 1.96D-09 XBig12= 3.29D+02 1.60D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.52D-15 1.96D-09 XBig12= 8.66D+01 1.80D+00. 48 vectors produced by pass 2 Test12= 4.52D-15 1.96D-09 XBig12= 4.05D-01 1.03D-01. 48 vectors produced by pass 3 Test12= 4.52D-15 1.96D-09 XBig12= 1.98D-04 2.17D-03. 35 vectors produced by pass 4 Test12= 4.52D-15 1.96D-09 XBig12= 1.71D-08 1.59D-05. 6 vectors produced by pass 5 Test12= 4.52D-15 1.96D-09 XBig12= 1.45D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 4.52D-15 1.96D-09 XBig12= 2.64D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 235 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.048 2.999 88.951 0.002 0.000 42.041 245.789 34.999 181.738 0.001 -0.006 64.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT341S 2017-06-23T21:15:58.000+02:00 -18.74571 -14.06531 -9.98829 -9.96455 -9.94400 -9.93561 -9.92069 -9.90818 -9.90781 -0.94411 -0.92451 -0.76619 -0.70587 -0.66586 -0.61801 -0.55244 -0.52722 -0.49590 -0.45689 -0.44199 -0.40464 -0.38645 -0.37687 -0.37467 -0.35977 -0.35460 -0.34743 -0.33926 -0.30076 -0.22502 -0.20735 -0.19819 -0.07801 -0.00257 0.05624 0.06212 0.07163 0.07824 0.11294 0.11358 0.13829 0.13861 0.14799 0.16480 0.19256 0.19880 0.21181 0.21978 0.22769 0.24024 0.25397 0.27795 0.29450 0.29454 0.30861 0.30986 0.31897 0.34491 0.34510 0.36001 0.38181 0.38713 0.41351 0.42686 0.45433 0.46368 0.46632 0.47754 0.52438 0.53792 0.59646 0.60463 0.61770 0.63384 0.67193 0.76520 0.78357 0.81544 0.83798 0.86944 0.87500 0.90424 0.91920 0.97635 1.00793 1.02820 1.06471 1.09890 1.13776 1.15625 1.19980 1.35620 1.37132 1.45904 1.68560 22.31366 22.44419 22.51821 22.55937 22.60552 22.64687 22.71988 31.47656 41.55248 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N C C C C C C C H H H H H H H -0.202672 -0.207299 -0.376127 -0.507664 0.332627 0.030833 -0.220846 -0.362272 -0.266773 0.245479 0.245504 0.257847 0.257829 0.254858 0.269724 0.248951 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 -0.202672 -0.207299 0.114856 0.008012 0.332627 0.030833 0.034013 -0.092548 -0.017822 0.00000 8.09960776e-01 1.75023328e+00 1.31540821e-05 1.14048116e+02 2.99852596e+00 8.89506207e+01 2.16975613e-03 -3.85460764e-04 4.20410141e+01 -0.0005 -0.0004 0.0007 1.5714 20.4831 22.4842 90.3364 164.2744 200.5636 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 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 90.1076 164.2680 200.5615 295.6928 505.3786 516.9079 588.0695 600.6942 633.9137 655.6943 721.2759 748.6582 807.9817 839.2359 892.8195 893.5304 986.3829 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