Gaussian 09 GINC-KIMIK2125 CBGUSER 000061240 EM64L-G09RevD.01 4-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:9,7,6,4,5,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NC3C3C3C3CC3CHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s1s3;s8;s4;s5;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8490.inp" -scrdir="/scratch/" chk=000061240.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 000061240 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 2 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 9 8 3 5 7 4 8 6 10 6 11 12 13 14 15 9 16 17 18 1.2546 1.3704 1.3705 1.4465 1.3775 1.4311 1.4168 1.0815 1.3773 1.0819 1.081 1.0935 1.0927 1.0928 1.5305 1.0933 1.0941 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 6 2 2 6 4 4 5 2 2 2 13 13 14 1 1 3 8 8 8 16 16 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 5 7 7 4 8 8 6 10 10 6 11 11 5 12 12 13 14 15 14 15 15 3 9 9 16 17 18 17 18 18 109.5781 125.844 124.5779 107.8348 124.6203 127.5449 107.372 126.5203 126.1076 107.841 121.3804 130.7786 107.3741 126.9889 125.637 109.3231 108.7345 108.7332 109.2274 109.2203 111.572 124.3773 115.8237 119.7989 109.7522 109.7181 109.7584 108.5792 110.4176 108.59 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 3 3 7 7 3 3 3 5 5 5 2 2 8 8 2 2 4 4 3 3 10 10 2 2 11 11 1 1 1 3 3 3 2 2 2 2 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 8 8 8 8 8 8 3 3 3 3 5 5 5 5 7 7 7 7 7 7 4 4 4 4 8 8 8 8 6 6 6 6 6 6 6 6 9 9 9 9 9 9 4 8 4 8 6 11 6 11 13 14 15 13 14 15 6 10 6 10 1 9 1 9 5 12 5 12 4 12 4 12 16 17 18 16 17 18 -0.0316 -179.9778 -179.9773 0.0765 0.0396 -179.9801 179.9862 -0.0335 179.9739 -60.8547 60.8118 0.036 119.2074 -119.1261 0.0113 -179.9763 179.9555 -0.0322 -0.1124 179.9311 179.9522 -0.0043 0.0127 -179.9979 -179.9997 -0.0102 -0.0317 179.9787 179.9905 0.0009 119.324 0.094 -119.1531 -60.7159 -179.9459 60.807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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= 2564 LenP2D= 9478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.71D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00912 0.01077 0.01631 0.01677 0.01989 0.02073 0.02099 0.02176 0.02233 0.02270 0.06719 0.07264 0.07357 0.07695 0.13804 0.16000 0.16000 0.16000 0.16000 0.16000 0.16070 0.16194 0.16529 0.21250 0.23158 0.24648 0.25011 0.25219 0.27994 0.30297 0.34358 0.34433 0.34442 0.34496 0.34535 0.34617 0.35811 0.35859 0.35903 0.39678 0.40837 0.42074 0.43195 0.47799 0.48832 0.51472 0.81514 RFO step: Lambda=-1.61833562D-06. 1 2 3 0.00156454 0.00000411 0.00000000 0.00000288 0.00000153 0.00000153 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 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 2.41202 2.67040 2.61577 2.78576 2.68374 2.77005 2.68781 2.05781 2.66475 2.05805 2.05686 2.08460 2.08095 2.08095 2.88936 2.08856 2.08066 2.08859 1.89934 2.21214 2.17170 1.86827 2.16281 2.25210 1.88647 2.18591 2.21080 1.90363 2.10980 2.26976 1.86705 2.22179 2.19434 1.89185 1.93112 1.93112 1.91768 1.91768 1.87457 2.14214 2.10382 2.03723 1.93705 1.89639 1.93684 1.90695 1.87944 1.90687 -0.00009 -3.14155 -3.14145 0.00028 -0.00009 -3.14158 3.14127 -0.00021 -3.14150 -1.03765 1.03784 0.00036 2.10421 -2.10349 0.00023 -3.14154 -3.14150 -0.00008 0.00072 3.14070 -3.14071 -0.00073 -0.00029 3.14147 3.14149 0.00006 0.00023 -3.14152 -3.14148 -0.00005 2.09714 0.00001 -2.09690 -1.04288 -3.14001 1.04627 -0.00019 0.00037 -0.00028 0.00013 -0.00021 -0.00024 0.00001 -0.00004 0.00008 -0.00004 -0.00005 -0.00019 -0.00004 -0.00004 0.00013 0.00004 -0.00023 0.00005 -0.00009 0.00014 -0.00005 -0.00003 -0.00013 0.00016 0.00008 -0.00014 0.00006 0.00013 0.00006 -0.00019 -0.00009 0.00011 -0.00001 -0.00001 0.00006 0.00006 -0.00003 -0.00004 -0.00003 -0.00004 0.00009 -0.00005 0.00006 0.00016 0.00010 -0.00012 -0.00007 -0.00013 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00003 -0.00004 -0.00003 -0.00003 -0.00008 0.00038 -0.00040 0.00011 -0.00003 0.00005 -0.00055 0.00005 0.00003 -0.00008 0.00000 -0.00015 -0.00001 -0.00001 -0.00068 0.00000 -0.00003 0.00000 -0.00023 0.00029 -0.00006 -0.00008 -0.00033 0.00041 0.00014 -0.00038 0.00024 0.00023 -0.00007 -0.00017 -0.00006 0.00012 -0.00006 -0.00006 0.00000 0.00000 0.00031 0.00031 -0.00055 0.00009 0.00013 -0.00022 -0.00015 0.00062 -0.00016 0.00003 -0.00036 0.00003 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00035 -0.00033 -0.00001 0.00033 -0.00035 0.00003 0.00000 0.00004 0.00001 0.00014 -0.00008 0.00014 -0.00009 -0.00005 -0.00002 -0.00002 0.00001 0.00004 0.00002 0.00002 -0.00001 0.00022 -0.00011 -0.00044 0.00044 0.00011 -0.00022 -0.00020 0.00078 -0.00048 0.00024 -0.00040 -0.00056 0.00022 -0.00013 0.00018 -0.00005 -0.00016 -0.00050 -0.00009 -0.00008 0.00061 0.00014 -0.00066 0.00017 -0.00009 0.00035 -0.00026 -0.00024 -0.00063 0.00087 0.00039 -0.00088 0.00049 0.00034 0.00068 -0.00103 -0.00041 0.00065 -0.00024 -0.00012 0.00030 0.00030 -0.00022 -0.00026 0.00000 -0.00037 0.00048 -0.00010 0.00043 0.00092 0.00077 -0.00089 -0.00040 -0.00090 0.00030 0.00003 0.00015 -0.00012 0.00024 -0.00014 0.00039 0.00000 0.00004 -0.00013 0.00025 -0.00014 -0.00031 0.00008 -0.00072 -0.00017 -0.00044 0.00012 -0.00364 0.00389 -0.00397 0.00356 0.00086 0.00046 0.00030 -0.00010 -0.00068 -0.00029 -0.00025 0.00014 0.00299 0.00323 0.00328 -0.00436 -0.00412 -0.00407 -0.00027 0.00116 -0.00088 0.00035 -0.00043 -0.00050 -0.00033 -0.00008 0.00020 -0.00013 -0.00016 -0.00065 -0.00010 -0.00009 -0.00007 0.00014 -0.00068 0.00017 -0.00032 0.00064 -0.00032 -0.00032 -0.00096 0.00128 0.00053 -0.00126 0.00073 0.00058 0.00062 -0.00119 -0.00047 0.00077 -0.00030 -0.00018 0.00030 0.00030 0.00008 0.00005 -0.00054 -0.00028 0.00059 -0.00033 0.00028 0.00154 0.00061 -0.00086 -0.00076 -0.00087 0.00030 0.00002 0.00013 -0.00015 0.00021 -0.00015 0.00038 0.00002 0.00005 0.00022 -0.00007 -0.00015 0.00002 -0.00027 -0.00069 -0.00017 -0.00040 0.00012 -0.00349 0.00380 -0.00383 0.00347 0.00082 0.00044 0.00029 -0.00009 -0.00064 -0.00027 -0.00024 0.00014 0.00321 0.00312 0.00284 -0.00392 -0.00401 -0.00430 2.41175 2.67156 2.61489 2.78611 2.68330 2.76955 2.68748 2.05773 2.66495 2.05792 2.05670 2.08395 2.08085 2.08087 2.88929 2.08870 2.07998 2.08876 1.89902 2.21278 2.17138 1.86796 2.16185 2.25338 1.88700 2.18465 2.21153 1.90421 2.11041 2.26856 1.86658 2.22256 2.19405 1.89167 1.93141 1.93142 1.91777 1.91773 1.87403 2.14185 2.10442 2.03690 1.93732 1.89792 1.93745 1.90609 1.87867 1.90600 0.00021 -3.14152 -3.14132 0.00013 0.00012 3.14146 -3.14153 -0.00019 -3.14145 -1.03743 1.03777 0.00021 2.10423 -2.10376 -0.00046 3.14148 3.14129 0.00004 -0.00277 -3.13868 3.13864 0.00273 0.00053 -3.14128 -3.14141 -0.00004 -0.00041 3.14140 3.14147 0.00009 2.10035 0.00313 -2.09406 -1.04680 3.13916 1.04197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000366 0.000097 0.006222 0.001565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.190661e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 9 8 3 5 7 4 8 6 10 6 11 12 13 14 15 9 16 17 18 1.2764 1.4131 1.3842 1.4742 1.4202 1.4658 1.4223 1.0889 1.4101 1.0891 1.0884 1.1031 1.1012 1.1012 1.529 1.1052 1.101 1.1052 -DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 4 3 3 6 2 2 6 4 4 5 2 2 2 13 13 14 1 1 3 8 8 8 16 16 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 5 7 7 4 8 8 6 10 10 6 11 11 5 12 12 13 14 15 14 15 15 3 9 9 16 17 18 17 18 18 108.8244 126.7464 124.4292 107.0443 123.9198 129.0359 108.0871 125.2433 126.6697 109.0702 120.8824 130.0474 106.9741 127.2994 125.7265 108.395 110.6448 110.6449 109.8752 109.8752 107.405 122.7353 120.5401 116.7245 110.9845 108.6549 110.9728 109.2603 107.6837 109.2554 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 5 5 7 7 3 3 7 7 3 3 3 5 5 5 2 2 8 8 2 2 4 4 3 3 10 10 2 2 11 11 1 1 1 3 3 2 2 2 2 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 8 8 8 8 8 3 3 3 3 5 5 5 5 7 7 7 7 7 7 4 4 4 4 8 8 8 8 6 6 6 6 6 6 6 6 9 9 9 9 9 4 8 4 8 6 11 6 11 13 14 15 13 14 15 6 10 6 10 1 9 1 9 5 12 5 12 4 12 4 12 16 17 18 16 17 -0.0049 -179.9975 -179.9916 0.0158 -0.0054 180.0009 -180.0182 -0.012 -179.9945 -59.453 59.464 0.0208 120.5623 -120.5208 0.0132 180.0031 180.0053 -0.0048 0.0414 -180.051 180.0505 -0.0419 -0.0163 -180.007 -180.0061 0.0033 0.0134 180.0043 180.0064 -0.0027 120.1574 0.0004 -120.1434 -59.7524 180.0906 -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:9,7,6,4,5,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NC3C3C3C3CC3CHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s1s3;s8;s4;s5;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 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1.410125 0.000000 2.873122 1.474159 2.581206 3.714563 2.529141 3.697227 0.000000 1.276387 2.541147 1.465849 2.605343 3.681547 3.736212 3.113253 0.000000 2.439327 3.885647 2.549962 3.059157 4.800818 4.443595 4.632639 1.528986 0.000000 4.241832 3.329339 2.233269 1.088945 3.333121 2.249167 4.724448 2.982184 2.862745 0.000000 5.088356 2.156302 3.304375 3.345906 1.089076 2.269534 2.790882 4.646865 5.850770 4.378472 0.000000 5.758337 3.323237 3.357749 2.254770 2.228361 1.088442 4.693653 4.759519 5.305432 2.732231 2.746873 0.000000 3.971132 2.101513 3.444555 4.350728 2.606610 3.974413 1.103123 4.177621 5.680232 5.420448 2.408026 4.828572 0.000000 2.642029 2.128485 2.913819 4.143158 3.249311 4.300717 1.101189 3.113485 4.596889 5.072007 3.554417 5.313329 1.804289 0.000000 2.643174 2.128489 2.913888 4.143103 3.249089 4.300430 1.101193 3.113815 4.597602 5.071982 3.554133 5.312959 1.804293 1.775019 0.000000 3.167867 4.196986 2.845138 3.023996 4.937216 4.400899 5.088167 2.183952 1.105221 2.630719 5.999926 5.154440 6.081530 4.955790 5.266147 0.000000 2.530380 4.684045 3.462301 4.139417 5.737169 5.500978 5.177768 2.151062 1.101040 3.956309 6.750721 6.392012 6.269494 5.005873 5.007194 1.799059 0.000000 3.167669 4.198312 2.846357 3.025984 4.939057 4.402965 5.088918 2.183813 1.105232 2.632751 6.001782 5.156642 6.082592 5.266060 4.956622 1.784701 1.799013 0.000000 2.5947892 1.5079854 0.9653542 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 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= 2563 LenP2D= 9430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.94D-03 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 -401.376349324178 -401.365302995619 0.011046328559 -401.517657792261 -0.152354796642 -401.516274719243 0.001383073018 -401.565331562074 -0.049056842831 -401.579984343290 -0.014652781216 -401.580398687102 -0.000414343812 -401.580465290141 -0.000066603039 -401.580470226382 -0.000004936241 -401.580410045211 0.000060181171 -401.580410039536 0.000000005675 -401.580410164366 -0.000000124829 -401.580410177407 -0.000000013041 -401.580410188458 -0.000000011051 -401.580410189207 -0.000000000749 -401.580410189281 -0.000000000074 -401.580410189288 -0.000000000007 -401.580410189 17 4.002571818038e+02 -1.807334449430e+03 5.698473508947e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18336694. 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. -9.42232080e-01 2.65098016e-01 -7.47490290e-04 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 0.005260626 -0.035449360 -0.000017339 -0.014267120 -0.020494039 0.000083452 0.018852974 0.001405926 -0.000092467 -0.015862145 0.031105340 -0.000016460 -0.007449970 -0.016271600 -0.000067768 -0.007431133 0.029100783 0.000050267 -0.000784395 -0.006825433 0.000033926 0.028559402 0.015189052 0.000089514 -0.009112975 0.000830555 -0.000092673 0.002716000 0.003805288 0.000002758 -0.003531257 -0.002558025 -0.000006115 -0.003610438 0.003880153 0.000007500 -0.005973881 -0.002508732 -0.000011214 0.006391787 -0.006789919 -0.000245847 0.006379140 -0.006781577 0.000220123 -0.001096859 0.008443323 -0.003905965 0.002056856 -0.004524765 0.000012495 -0.001096612 0.008443033 0.003955814 0.035449360 0.010860565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -401.589667778977 -401.589683199797 -0.000015420820 -401.589677970448 0.000005229350 -401.589685755801 -0.000007785353 -401.589686082060 -0.000000326259 -401.589686126985 -0.000000044925 -401.589686129094 -0.000000002109 -401.589686129424 -0.000000000330 -401.589686129435 -0.000000000011 -401.589686129443 -0.000000000008 -401.589686129 10 3.996284846384e+02 -1.792633000620e+03 5.629141878050e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18335863. 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. (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 -18.739920 -14.062552 -9.983667 -9.938305 -9.935154 -9.934071 -9.905506 -9.901917 -9.892658 -0.935877 -0.908430 -0.740797 -0.694579 -0.651877 -0.633696 -0.550455 -0.529009 -0.490081 -0.446109 -0.417570 -0.400031 -0.388072 -0.384731 -0.383246 -0.370759 -0.346452 -0.341442 -0.335975 -0.327151 -0.302615 -0.221009 -0.203044 -0.193077 -0.076893 0.007360 0.050035 0.078033 0.089154 0.097777 0.110198 0.126020 0.132843 0.140867 0.150362 0.165414 0.172682 0.182005 0.184807 0.213107 0.224420 0.227708 0.252734 0.258203 0.270701 0.281438 0.306106 0.307285 0.327986 0.331037 0.337661 0.351557 0.368235 0.377571 0.378150 0.414089 0.414496 0.418418 0.457802 0.458347 0.490131 0.515444 0.531248 0.575681 0.605877 0.626826 0.629669 0.655819 0.766623 0.777784 0.814335 0.864777 0.869776 0.885079 0.907701 0.917721 0.969025 1.006599 1.050737 1.071370 1.078030 1.089829 1.110072 1.147083 1.193368 1.237333 1.280710 1.371612 1.467901 1.681745 22.315751 22.461914 22.541650 22.554639 22.613745 22.647314 22.728735 31.490203 41.557856 29.117499 22.045964 15.957564 15.956368 15.955295 15.957400 15.955194 15.955832 15.954904 2.464116 1.995878 1.585214 1.667487 1.525672 1.621715 1.585861 1.448818 1.366703 1.484564 1.069813 1.429280 1.563819 1.030052 1.199160 1.503629 1.397738 1.263246 1.087274 1.833725 1.639143 1.413572 1.419011 2.362733 1.900489 1.605889 1.692255 1.472297 1.117412 1.203706 1.339193 1.411050 1.056101 1.259399 1.140560 0.849628 1.331874 1.144194 1.155630 1.256982 1.496525 1.275454 1.502113 1.178490 2.475321 1.272227 2.251459 1.323960 1.486598 1.520619 1.399915 1.483934 2.578989 2.121969 1.400074 1.709912 1.546266 1.765361 1.462026 2.245611 2.410616 2.408060 3.082521 1.972193 2.512187 3.307668 2.250729 2.290755 2.475724 2.634651 2.728230 2.863076 2.828712 2.974561 2.682303 2.894619 2.906187 2.762172 2.511794 2.719059 2.835243 2.550159 2.656446 2.661716 2.799665 2.717277 2.613234 2.946873 3.925321 5.186150 57.412381 57.408467 57.392664 57.404378 57.396240 57.383486 57.384152 80.072437 105.844218 3.996284846384D+02 PT329.100S Sun Jun 4 06:45:25 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 -0.254926 -0.105328 0.290808 -0.379009 -0.233967 -0.297421 -0.606633 0.142587 -0.776154 0.260806 0.259409 0.251925 0.209563 0.256589 0.256603 0.233223 0.258609 0.233317 0.00000 -9.93407 -9.90551 -9.90192 -9.89266 -0.93588 -0.90843 -0.74080 -0.69458 -0.65188 -0.63370 -0.55046 -0.52901 -0.49008 -0.44611 -0.41757 -0.40003 -0.38807 -0.38473 -0.38325 -0.37076 -0.34645 -0.34144 -0.33598 -0.32715 -0.30261 -0.22101 -0.20304 -0.19308 -0.07689 0.00736 0.05004 0.07803 0.08915 0.09778 0.11020 0.12602 0.13284 0.14087 0.15036 0.16541 0.17268 0.18200 0.18481 0.21311 0.22442 0.22771 0.25273 0.25820 0.27070 0.28144 0.30611 0.30729 0.32799 0.33104 0.33766 0.35156 0.36824 0.37757 0.37815 0.41409 0.41450 0.41842 0.45780 0.45835 0.49013 0.51544 0.53125 0.57568 0.60588 0.62683 0.62967 0.65582 0.76662 0.77778 0.81433 0.86478 0.86978 0.88508 0.90770 0.91772 0.96902 1.00660 1.05074 1.07137 1.07803 1.08983 1.11007 1.14708 1.19337 1.23733 1.28071 1.37161 1.46790 1.68175 22.31575 22.46191 22.54165 22.55464 22.61374 22.64731 22.72874 31.49020 41.55786 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 -18.73992 -14.06255 -9.98367 -9.93830 -9.93515 -9.93407 -9.90551 -9.90192 -9.89266 -0.93588 -0.90843 -0.74080 -0.69458 -0.65188 -0.63370 -0.55046 -0.52901 -0.49008 -0.44611 -0.41757 -0.40003 -0.38807 -0.38473 -0.38325 -0.37076 -0.34645 -0.34144 -0.33598 -0.32715 -0.30261 -0.22101 -0.20304 -0.19308 -0.07689 0.00736 0.05004 0.07803 0.08915 0.09778 0.11020 0.12602 0.13284 0.14087 0.15036 0.16541 0.17268 0.18200 0.18481 0.21311 0.22442 0.22771 0.25273 0.25820 0.27070 0.28144 0.30611 0.30729 0.32799 0.33104 0.33766 0.35156 0.36824 0.37757 0.37815 0.41409 0.41450 0.41842 0.45780 0.45835 0.49013 0.51544 0.53125 0.57568 0.60588 0.62683 0.62967 0.65582 0.76662 0.77778 0.81433 0.86478 0.86978 0.88508 0.90770 0.91772 0.96902 1.00660 1.05074 1.07137 1.07803 1.08983 1.11007 1.14708 1.19337 1.23733 1.28071 1.37161 1.46790 1.68175 22.31575 22.46191 22.54165 22.55464 22.61374 22.64731 22.72874 31.49020 41.55786 0.58056 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.10895 0.04817 0.00672 0.03948 0.01277 -0.00410 0.02873 0.00585 0.00893 0.03072 0.00000 0.02223 0.02506 -0.00001 0.01074 0.02994 0.01151 0.00476 0.00002 0.03331 -0.00003 0.00000 0.00000 -0.00126 0.00001 0.00002 -0.00003 0.01020 -0.01571 -0.00206 0.00948 0.01703 0.01409 0.00808 -0.00692 0.00000 -0.01421 -0.00009 -0.01238 0.01749 -0.00017 0.04026 -0.00634 -0.00004 -0.01443 -0.00956 -0.01627 0.00005 -0.00959 -0.01899 -0.00001 -0.00655 0.00871 -0.00701 -0.00014 0.00349 0.00022 0.00310 0.00159 -0.01760 -0.02165 0.01119 0.01900 0.00957 0.00057 0.00015 -0.00001 -0.00373 0.00345 0.00006 0.01146 0.00898 0.00248 0.00429 0.00146 0.00278 -0.00507 0.00130 0.00002 0.00040 0.00841 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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 1.13253 0.85917 0.97244 0.87813 1.29765 1.09532 0.97252 0.42151 0.25825 0.37673 1.15923 0.83102 0.83386 0.69509 0.98513 0.98232 1.10497 0.08005 0.07196 0.39425 1.17434 0.81414 0.75542 0.35847 0.87876 0.84070 0.87503 -0.10184 -0.11084 0.23910 1.17436 0.81415 0.75149 0.54564 0.90336 0.93106 0.78705 0.02444 0.16104 0.26633 1.17439 0.81427 0.76419 0.44332 0.84664 0.92008 0.82144 0.08947 0.09724 0.24611 1.17435 0.81425 0.74950 0.50846 0.91897 0.90221 0.80895 0.08343 0.06162 0.26941 1.17424 0.81439 0.73935 0.69528 0.96946 0.74672 0.97640 0.16791 0.07830 0.23342 1.17463 0.81394 0.79199 0.30985 0.91142 0.87199 0.68126 0.07995 0.03191 0.18306 1.17421 0.81428 0.72731 0.71292 0.91462 0.89774 0.92192 0.21818 0.18143 0.20738 0.51423 0.23237 0.51304 0.23295 0.51251 0.23946 0.51259 0.28115 0.50798 0.23265 0.50799 0.23271 0.50565 0.25752 0.50590 0.23999 0.50564 0.25756 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 -0.264252 -0.137875 0.276729 -0.358917 -0.217147 -0.291145 -0.595489 0.149991 -0.769993 0.253406 0.254016 0.248028 0.206251 0.259365 0.259295 0.236827 0.254110 0.236800 0.00000 -9.23580635e-01 3.13874102e-01 3.09594100e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3475 0.7978 0.0008 2.4794 -53.1248 -48.0574 -55.7861 8.2830 0.0028 -0.0007 -0.8020 4.2653 -3.4633 8.2830 0.0028 -0.0007 -27.1644 -1.2036 0.0220 -12.9805 12.1000 0.0051 4.8979 -3.2454 0.0076 -0.0040 -894.4137 -548.4704 -70.9567 12.4102 0.0308 -12.8294 -0.0040 0.0336 -0.0076 -250.5841 -179.1008 -109.8430 0.0038 0.0160 -4.0299 0 -401.5896861 7.211E-9 1.834E-4 -0.5962764,3.1711795,-2.5749031,6.1581894,0.0021122,-0.0004895 C01 [X(C7H9N1O1)] -0.9235806 0.3138741 0.0003096 @ -0.000123767 0.000159667 0.000071410 -0.000414417 -0.000139247 0.000011498 0.000447367 0.000682213 0.000033996 -0.000081835 -0.000259829 0.000034440 0.000443321 -0.000298657 0.000019720 -0.000164120 0.000254524 -0.000029492 -0.000114075 -0.000142094 -0.000009761 -0.000187952 -0.000342008 -0.000206015 0.000081728 -0.000215902 0.000070703 0.000067575 -0.000082000 0.000002737 -0.000031397 0.000120424 0.000000046 -0.000000624 -0.000082868 -0.000005402 0.000174965 0.000075086 0.000002906 -0.000033350 -0.000033802 0.000038274 -0.000033537 -0.000036307 -0.000035901 0.000067100 0.000055326 -0.000024592 -0.000176627 0.000208037 0.000002170 0.000079644 0.000077438 0.000023262 114.081 AuxInfo=1/0/N:9,7,6,4,5,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NC3C3C3C3CC3CHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s1s3;s8;s4;s5;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000061240 EM64L-G09RevD.01 4-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:9,7,6,4,5,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NC3C3C3C3CC3CHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s1s3;s8;s4;s5;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14564.inp" -scrdir="/scratch/" chk=000061240-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 000061240 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| 0.000637 0.000192 0.006395 0.001756 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.701866e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 428.5006246671 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:9,7,6,4,5,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NC3C3C3C3CC3CHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s1s3;s8;s4;s5;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.946292 0.000000 2.408607 1.413114 0.000000 3.747529 2.278211 1.420172 0.000000 4.289049 1.384203 2.274910 2.276518 0.000000 4.685840 2.275949 2.300901 1.422328 1.410125 0.000000 2.873123 1.474159 2.581207 3.714564 2.529141 3.697228 0.000000 1.276387 2.541148 1.465849 2.605344 3.681547 3.736212 3.113254 0.000000 2.439326 3.885647 2.549962 3.059158 4.800818 4.443594 4.632639 1.528985 0.000000 4.241832 3.329339 2.233268 1.088944 3.333120 2.249166 4.724448 2.982184 2.862746 0.000000 5.088357 2.156302 3.304376 3.345906 1.089076 2.269535 2.790882 4.646865 5.850770 4.378472 0.000000 5.758337 3.323237 3.357749 2.254770 2.228362 1.088442 4.693654 4.759520 5.305432 2.732231 2.746873 0.000000 3.971132 2.101513 3.444555 4.350728 2.606609 3.974412 1.103122 4.177621 5.680231 5.420447 2.408026 4.828572 0.000000 2.642029 2.128486 2.913819 4.143159 3.249311 4.300717 1.101190 3.113485 4.596888 5.072006 3.554417 5.313329 1.804289 0.000000 2.643174 2.128489 2.913889 4.143104 3.249088 4.300430 1.101193 3.113815 4.597602 5.071982 3.554133 5.312960 1.804292 1.775019 0.000000 3.167867 4.196986 2.845138 3.023996 4.937216 4.400899 5.088168 2.183952 1.105221 2.630719 5.999926 5.154440 6.081529 4.955789 5.266147 0.000000 2.530380 4.684045 3.462301 4.139418 5.737170 5.500978 5.177769 2.151062 1.101041 3.956309 6.750722 6.392013 6.269494 5.005873 5.007195 1.799059 0.000000 3.167669 4.198313 2.846357 3.025984 4.939057 4.402965 5.088919 2.183813 1.105233 2.632752 6.001783 5.156642 6.082591 5.266060 4.956622 1.784702 1.799013 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:9,7,6,4,5,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NC3C3C3C3CC3CHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s1s3;s8;s4;s5;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 2.5947888 1.5079853 0.9653541 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= 2563 LenP2D= 9430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.94D-03 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= 107 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -401.392759157086 -401.356994294383 0.035764862703 -401.525125296799 -0.168131002416 -401.540705509944 -0.015580213146 -401.583822483397 -0.043116973453 -401.589243806770 -0.005421323372 -401.589602698503 -0.000358891733 -401.589639167980 -0.000036469477 -401.589644368883 -0.000005200903 -401.589702990954 -0.000058622071 -401.589703016467 -0.000000025514 -401.589703116825 -0.000000100358 -401.589703146811 -0.000000029986 -401.589703154178 -0.000000007367 -401.589703155151 -0.000000000973 -401.589703155212 -0.000000000061 -401.589703155213 -0.000000000001 -401.589703155208 0.000000000005 -401.589703155 18 3.996283894029e+02 -1.792632780783e+03 5.629140635576e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18335827. IVT= 55054 IEndB= 55054 NGot= 939524096 MDV= 922143602 LenX= 922143602 LenY= 922131497 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18331960. 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= 2.96D+02 1.52D+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= 8.13D+01 2.40D+00. 54 vectors produced by pass 2 Test12= 4.34D-15 1.75D-09 XBig12= 2.86D-01 8.70D-02. 54 vectors produced by pass 3 Test12= 4.34D-15 1.75D-09 XBig12= 6.38D-05 1.29D-03. 33 vectors produced by pass 4 Test12= 4.34D-15 1.75D-09 XBig12= 1.19D-08 1.47D-05. 4 vectors produced by pass 5 Test12= 4.34D-15 1.75D-09 XBig12= 1.44D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 4.34D-15 1.75D-09 XBig12= 4.48D-16 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 255 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.794 -6.354 95.502 -0.002 -0.006 44.718 226.562 -41.441 199.098 -0.004 -0.029 67.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT406.200S Sun Jun 4 06:47:13 2017 -18.73994 -14.06255 -9.98367 -9.93830 -9.93516 -9.93407 -9.90551 -9.90191 -9.89266 -0.93589 -0.90843 -0.74080 -0.69458 -0.65188 -0.63369 -0.55046 -0.52901 -0.49008 -0.44611 -0.41757 -0.40003 -0.38807 -0.38473 -0.38325 -0.37076 -0.34645 -0.34145 -0.33597 -0.32716 -0.30262 -0.22101 -0.20305 -0.19309 -0.07690 0.00736 0.05003 0.07803 0.08914 0.09777 0.11020 0.12602 0.13283 0.14087 0.15036 0.16542 0.17268 0.18200 0.18480 0.21311 0.22442 0.22769 0.25273 0.25819 0.27070 0.28142 0.30610 0.30731 0.32800 0.33102 0.33765 0.35155 0.36824 0.37757 0.37818 0.41407 0.41447 0.41847 0.45781 0.45830 0.49011 0.51545 0.53121 0.57567 0.60586 0.62683 0.62967 0.65578 0.76658 0.77776 0.81432 0.86478 0.86977 0.88507 0.90767 0.91773 0.96902 1.00661 1.05074 1.07136 1.07802 1.08983 1.11007 1.14708 1.19337 1.23732 1.28070 1.37161 1.46792 1.68178 22.31575 22.46192 22.54166 22.55464 22.61375 22.64731 22.72873 31.49021 41.55784 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 -0.264204 -0.137885 0.276894 -0.359074 -0.217154 -0.291146 -0.595496 0.149931 -0.770061 0.253466 0.254014 0.248021 0.206228 0.259380 0.259310 0.236845 0.254114 0.236818 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 -0.264204 -0.137885 0.276894 -0.105608 0.036860 -0.043125 0.129422 0.149931 -0.042284 0.00000 8.81903224e-01 -4.16614794e-01 3.09703473e-04 1.12794197e+02 -6.35395945e+00 9.55017311e+01 -1.76516177e-03 -6.41230795e-03 4.47184555e+01 -8.7685 -0.0011 -0.0007 -0.0005 9.4227 11.1603 73.9179 99.7198 141.2483 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 73.8625 99.7060 141.1917 169.7628 202.6685 228.5513 321.6908 401.1914 483.0257 539.1444 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