Gaussian 09 GINC-KIMIK2025 CBGUSER 000066055 EM64L-G09RevD.01 31-May-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 90.0596 0 1 AuxInfo=1/0/N:7,4,5,3,6,2,1/CRV:5.3,7.1/rA:16O1NCCCC3CHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s3;s3;s4;s4;s5;s5;s2;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25161.inp" -scrdir="/scratch/" chk=000066055.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 000066055 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 6 3 6 13 4 7 8 5 9 10 6 11 12 14 15 16 1.2213 1.442 1.3909 1.0152 1.5238 1.5229 1.0947 1.5266 1.0978 1.0941 1.5088 1.0927 1.0942 1.0956 1.0954 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 2 4 4 7 3 3 3 5 5 9 4 4 4 6 6 11 1 1 2 3 3 3 14 14 15 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 6 13 13 4 7 8 7 8 8 5 9 10 9 10 10 6 11 12 11 12 12 2 5 5 14 15 16 15 16 16 113.0128 123.6784 123.2797 102.6701 111.2213 108.7522 112.7146 111.2799 109.9577 104.1425 109.4321 113.8739 108.8912 112.7759 107.6166 103.0337 111.7998 111.6815 111.0364 108.95 110.1268 127.2979 125.3767 107.2981 111.8978 110.5058 110.7125 107.3075 108.1524 108.1155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 13 13 13 3 3 13 13 2 2 2 7 7 7 8 8 8 2 2 2 4 4 4 8 8 8 3 3 3 9 9 9 10 10 10 4 4 11 11 12 12 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 4 7 8 4 7 8 1 5 1 5 5 9 10 5 9 10 5 9 10 14 15 16 14 15 16 14 15 16 6 11 12 6 11 12 6 11 12 1 2 1 2 1 2 -19.6153 101.1728 -137.5949 162.2922 -76.9198 44.3126 -177.3929 0.776 0.7084 178.8773 29.9508 -86.3416 153.1879 -89.8053 153.9023 33.4318 146.1292 29.8368 -90.6337 -57.8406 61.6747 -178.5683 56.844 176.3593 -63.8837 -178.3647 -58.8495 60.9076 -29.6397 -148.9422 87.1516 87.03 -32.2725 -156.1787 -153.5895 87.108 -36.7982 -163.3858 18.4006 -43.5555 138.231 77.9008 -100.3128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 100 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= 1830 NPrTT= 9219 LenC2= 1809 LenP2D= 6981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 3.92D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00428 0.01014 0.01265 0.02233 0.03431 0.04223 0.04625 0.05164 0.05483 0.05599 0.05664 0.06011 0.06328 0.07154 0.07893 0.08494 0.10838 0.13758 0.15693 0.16010 0.16051 0.16219 0.18759 0.24047 0.26068 0.28038 0.28940 0.30508 0.31581 0.33942 0.34180 0.34202 0.34247 0.34303 0.34337 0.34505 0.35083 0.38814 0.43883 0.45526 0.82950 RFO step: Lambda=-1.14576407D-07. 1 2 0.00094397 0.00000059 0.00000131 0.00000120 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 2.38368 2.79507 2.62666 1.92957 2.96017 2.92047 2.09186 2.92899 2.08662 2.08397 2.91104 2.08179 2.08970 2.08844 2.08933 2.08932 2.01525 2.14969 2.11083 1.77664 1.96059 1.91537 1.98024 1.92792 1.90038 1.83578 1.91110 1.93997 1.91816 1.97519 1.88322 1.82848 1.98566 1.96909 1.91834 1.88893 1.87136 2.19621 2.22333 1.86355 1.93398 1.94092 1.92566 1.88496 1.89293 1.88372 -0.29803 1.82600 -2.34048 2.97322 -1.18593 0.93077 -3.07628 0.05097 -0.06121 3.06604 0.41309 -1.64731 2.55686 -1.69730 2.52549 0.44647 2.44643 0.38603 -1.69299 -1.06455 1.03223 3.12192 0.93877 3.03554 -1.15795 3.09338 -1.09303 0.99666 -0.39776 -2.49323 1.65311 1.65786 -0.43761 -2.57445 -2.51874 1.66898 -0.46787 -2.93094 0.22528 -0.79114 2.36509 1.24734 -1.87962 -0.00007 0.00000 0.00004 0.00001 0.00002 0.00007 0.00001 0.00000 -0.00002 0.00001 0.00013 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00005 0.00007 -0.00002 -0.00004 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00020 -0.00007 0.00018 -0.00001 -0.00008 0.00000 0.00004 0.00018 0.00003 0.00000 -0.00003 0.00000 -0.00005 0.00003 0.00003 0.00000 0.00005 -0.00012 0.00006 0.00009 0.00002 0.00005 0.00002 -0.00004 -0.00013 0.00004 0.00009 0.00009 -0.00002 -0.00002 -0.00017 0.00006 -0.00020 0.00006 -0.00011 0.00008 0.00010 0.00009 -0.00005 -0.00005 0.00002 0.00005 0.00011 -0.00008 -0.00005 -0.00006 0.00030 0.00039 0.00028 0.00029 0.00038 0.00026 0.00040 -0.00007 0.00040 -0.00007 -0.00043 -0.00047 -0.00037 -0.00052 -0.00056 -0.00046 -0.00034 -0.00038 -0.00028 0.00064 0.00058 0.00061 0.00078 0.00072 0.00075 0.00065 0.00059 0.00062 0.00040 0.00061 0.00057 0.00052 0.00073 0.00069 0.00027 0.00048 0.00044 -0.00071 -0.00023 -0.00096 -0.00049 -0.00085 -0.00038 0.00002 -0.00004 -0.00004 0.00003 0.00011 0.00021 0.00001 -0.00008 -0.00009 0.00003 0.00043 0.00007 -0.00002 -0.00004 0.00001 0.00003 0.00002 0.00006 -0.00003 0.00015 -0.00001 -0.00027 0.00006 0.00020 -0.00013 0.00005 0.00044 -0.00008 -0.00014 -0.00040 0.00016 0.00005 -0.00005 -0.00003 -0.00017 0.00023 -0.00001 -0.00023 0.00024 -0.00001 -0.00026 0.00011 -0.00007 0.00013 0.00009 0.00000 0.00015 0.00031 -0.00004 -0.00026 -0.00010 -0.00045 0.00013 0.00022 0.00053 0.00063 -0.00044 -0.00052 -0.00094 -0.00055 -0.00063 -0.00106 -0.00058 -0.00066 -0.00109 0.00076 0.00082 0.00086 0.00099 0.00105 0.00108 0.00119 0.00125 0.00129 0.00061 0.00081 0.00090 0.00109 0.00129 0.00137 0.00091 0.00112 0.00120 -0.00041 -0.00050 -0.00053 -0.00062 -0.00051 -0.00060 -0.00018 -0.00011 0.00014 0.00002 0.00003 0.00021 0.00004 0.00010 -0.00006 0.00003 0.00039 0.00007 -0.00006 -0.00002 0.00004 0.00003 0.00007 -0.00007 0.00004 0.00024 0.00001 -0.00021 0.00008 0.00016 -0.00025 0.00010 0.00053 0.00000 -0.00017 -0.00042 -0.00001 0.00012 -0.00025 0.00003 -0.00028 0.00031 0.00009 -0.00014 0.00019 -0.00006 -0.00023 0.00016 0.00005 0.00005 0.00005 -0.00006 0.00045 0.00070 0.00024 0.00003 0.00028 -0.00019 0.00053 0.00016 0.00093 0.00056 -0.00087 -0.00099 -0.00132 -0.00107 -0.00120 -0.00152 -0.00092 -0.00104 -0.00137 0.00140 0.00140 0.00146 0.00177 0.00177 0.00183 0.00184 0.00185 0.00191 0.00101 0.00142 0.00147 0.00161 0.00202 0.00207 0.00119 0.00159 0.00164 -0.00111 -0.00073 -0.00149 -0.00111 -0.00136 -0.00098 2.38350 2.79496 2.62680 1.92959 2.96020 2.92068 2.09190 2.92910 2.08656 2.08400 2.91143 2.08186 2.08964 2.08842 2.08937 2.08936 2.01532 2.14962 2.11087 1.77688 1.96060 1.91516 1.98033 1.92808 1.90013 1.83588 1.91163 1.93998 1.91799 1.97476 1.88321 1.82860 1.98541 1.96912 1.91806 1.88924 1.87145 2.19607 2.22352 1.86349 1.93374 1.94108 1.92571 1.88501 1.89298 1.88366 -0.29758 1.82671 -2.34025 2.97325 -1.18565 0.93058 -3.07575 0.05113 -0.06028 3.06660 0.41222 -1.64830 2.55554 -1.69838 2.52429 0.44495 2.44551 0.38499 -1.69435 -1.06315 1.03363 3.12338 0.94054 3.03731 -1.15612 3.09522 -1.09119 0.99856 -0.39675 -2.49181 1.65458 1.65947 -0.43559 -2.57239 -2.51755 1.67057 -0.46623 -2.93205 0.22456 -0.79263 2.36398 1.24598 -1.88060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000024 0.003471 0.000944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.369831e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 6 3 6 13 4 7 8 5 9 10 6 11 12 14 15 16 1.2614 1.4791 1.39 1.0211 1.5665 1.5454 1.107 1.55 1.1042 1.1028 1.5405 1.1016 1.1058 1.1052 1.1056 1.1056 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 2 2 2 4 4 7 3 3 3 5 5 9 4 4 4 6 6 11 1 1 2 3 3 3 14 14 15 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 6 13 13 4 7 8 7 8 8 5 9 10 9 10 10 6 11 12 11 12 12 2 5 5 14 15 16 15 16 16 115.4653 123.1682 120.9418 101.7938 112.3337 109.7426 113.4596 110.4619 108.8839 105.1825 109.4978 111.1523 109.9024 113.1698 107.9008 104.7639 113.7699 112.8208 109.9127 108.2279 107.2211 125.8336 127.3872 106.7735 110.8088 111.2066 110.3322 108.0004 108.457 107.9292 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 6 6 6 13 13 13 3 3 13 13 2 2 2 7 7 7 8 8 8 2 2 2 4 4 4 8 8 8 3 3 3 9 9 9 10 10 10 4 4 11 11 12 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 4 7 8 4 7 8 1 5 1 5 5 9 10 5 9 10 5 9 10 14 15 16 14 15 16 14 15 16 6 11 12 6 11 12 6 11 12 1 2 1 2 1 -17.076 104.6224 -134.0998 170.353 -67.9487 53.3291 -176.2579 2.9204 -3.5073 175.6711 23.6681 -94.3839 146.4972 -97.2483 144.6997 25.5808 140.1699 22.1179 -97.0009 -60.9941 59.1422 178.8726 53.7875 173.9238 -66.3458 177.2375 -62.6262 57.1042 -22.79 -142.8517 94.7161 94.9886 -25.0732 -147.5054 -144.313 95.6252 -26.8069 -167.9305 12.9078 -45.3287 135.5096 71.4675 -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|-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 90.0596 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-0.01890 0.05251 0.05578 0.08253 0.09428 0.02298 0.02399 -0.02707 -0.00742 -0.09809 0.00617 0.00634 -0.03848 0.00097 0.02289 -0.03034 0.06938 0.06590 -0.02069 -0.06131 0.05295 -0.05920 0.00263 0.04065 0.01183 -0.06587 0.05910 -0.15789 -0.08280 0.00980 -0.10650 0.08974 0.21250 -0.08050 -0.18422 -0.11968 -0.04876 0.13666 -0.34498 -0.46092 -1.22141 -0.16106 0.01405 -0.06149 0.43386 -0.24235 -0.08665 0.00412 0.01409 0.01618 -0.01208 0.00694 -0.00075 0.00178 0.00075 0.00002 0.00028 0.00054 -0.00003 -0.00017 0.00039 0.00386 -0.00346 -0.00372 -0.00398 0.00890 0.02053 -0.02611 -0.00308 -0.02691 0.00014 0.01824 0.07380 -0.05531 0.00217 0.12157 0.08790 0.09208 -0.00618 -0.01552 0.09859 0.00650 -0.12988 0.38612 -0.28102 -0.17007 0.36461 -0.08432 -0.61053 0.90369 0.97127 0.56467 1.53754 0.08938 0.20571 0.35300 -0.64853 -0.68848 -0.17908 0.27969 0.16027 0.18916 0.26933 -0.39159 0.40908 0.41052 -0.39543 0.25228 -0.18458 -0.52563 0.03617 0.35655 -0.47216 -0.11025 0.50695 -0.56633 -0.57313 0.07008 0.29469 0.13639 -1.11393 0.69016 0.25606 0.32064 0.60785 -0.27873 0.60054 0.64816 2.23349 0.52553 0.28945 -0.35234 -0.10667 0.00688 -0.08809 -0.02385 -0.05340 -0.05780 0.08234 -0.12514 -0.00124 -0.01323 -0.00172 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 H 1S 2S 9 H 1S 2S 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 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 H 1S|2S|9 H 1S|2S|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 1.13243 0.85927 0.97110 0.82792 1.07099 1.27467 1.06659 0.22545 0.41502 0.37649 1.15915 0.83118 0.82739 0.67767 0.96827 1.00283 1.15600 0.08169 0.21426 0.43993 1.17431 0.81419 0.73712 0.52625 0.82119 0.86411 0.93059 0.01151 0.05445 0.14671 1.17423 0.81424 0.72660 0.61025 0.89096 0.87950 0.91972 0.12702 0.10340 0.20483 1.17418 0.81423 0.72916 0.60802 0.88957 0.90185 0.92379 0.11706 0.17706 0.20572 1.17454 0.81415 0.79420 0.20523 0.86590 0.88402 0.75198 0.05492 0.15606 0.15945 1.17423 0.81431 0.72920 0.66520 0.91152 0.92189 0.89297 0.19393 0.22627 0.15967 0.52442 0.23388 0.51809 0.24199 0.51756 0.25491 0.51388 0.22806 0.51401 0.23462 0.49364 0.19123 0.51351 0.25737 0.51494 0.26539 0.51422 0.26849 4.3050 0.5224 -0.7171 4.3955 -52.2187 -38.4874 -41.3096 -2.9153 0.6130 1.7060 -8.2134 5.5178 2.6956 -2.9153 0.6130 1.7060 15.2792 -9.0819 -2.2981 -4.5797 6.5030 -4.5009 -4.5301 -0.8392 -5.2480 0.2743 -626.6604 -237.9434 -120.3677 -3.9750 0.1838 3.7077 7.6388 -9.3164 1.8282 -135.8907 -115.9071 -61.1403 2.5180 -0.1764 2.9712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:7,4,5,3,6,2,1/CRV:5.3,7.1/rA:16O1NCCCC3CHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s3;s3;s4;s4;s5;s5;s2;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.361350 0.000000 3.632664 1.479088 0.000000 3.672331 2.364020 1.566454 0.000000 2.514720 2.353905 2.475455 1.549957 0.000000 1.261388 1.389968 2.426444 2.447916 1.540457 0.000000 4.512709 2.512640 1.545448 2.601865 3.387982 3.408957 0.000000 4.376233 2.125844 1.106964 2.211677 3.355971 3.238194 2.172822 0.000000 4.116902 2.900979 2.197189 1.104192 2.187881 2.990124 3.464926 2.355945 0.000000 4.570473 3.282599 2.217347 1.102788 2.227905 3.368589 2.663060 2.814670 1.784361 0.000000 2.794369 3.190315 3.392931 2.234373 1.101635 2.177746 4.444143 4.107968 2.411324 2.852951 0.000000 2.910845 2.992756 3.047217 2.225924 1.105821 2.159058 3.486663 4.067393 3.073557 2.458353 1.777011 0.000000 2.658125 1.021084 2.209717 3.350463 3.329531 2.105733 2.957567 2.562900 3.808825 4.238513 4.114671 3.900317 0.000000 4.293701 2.796223 2.196196 2.817839 3.174155 3.302652 1.105153 3.098203 3.860846 2.750002 4.261050 2.929162 3.313297 0.000000 4.848798 2.788350 2.201589 3.559887 4.234946 3.897467 1.105627 2.544314 4.333651 3.747437 5.299568 4.359365 2.839696 1.788563 0.000000 5.489580 3.462839 2.190484 2.909161 4.000022 4.317927 1.105623 2.495345 3.642582 2.607477 4.978307 4.071785 3.956238 1.793724 1.788135 0.000000 4.7795412 2.1151952 1.7052513 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= 88 88 88 88 88 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 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 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= 1830 NPrTT= 9219 LenC2= 1804 LenP2D= 6940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.43D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -325.294714234821 -325.273376176493 0.021338058328 -325.424517187590 -0.151141011097 -325.405036538413 0.019480649176 -325.480021461527 -0.074984923114 -325.497504603212 -0.017483141685 -325.497697589927 -0.000192986715 -325.497718883392 -0.000021293465 -325.497719564417 -0.000000681025 -325.497812878324 -0.000093313907 -325.497813009741 -0.000000131417 -325.497812977518 0.000000032223 -325.497813018178 -0.000000040660 -325.497813019987 -0.000000001809 -325.497813020006 -0.000000000019 -325.497813020007 -0.000000000001 -325.497813020010 -0.000000000003 -325.497813020 17 3.244209678611e+02 -1.388561219381e+03 4.240496187786e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8628206. IVT= 42870 IEndB= 42870 NGot= 939524096 MDV= 931811741 LenX= 931811741 LenY= 931803556 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69371630e+00 2.05539786e-01 -2.82146059e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.055066694 -0.021347793 0.004430269 -0.018567434 -0.002499812 -0.002149433 0.018157079 -0.005069824 -0.002930071 0.001809902 0.016408092 -0.003828276 0.006549528 0.009985310 -0.003375627 0.030549609 0.003369054 -0.002874006 0.008145394 -0.003704366 0.002826521 0.007528567 0.000213344 -0.005475258 -0.000003084 0.002347877 -0.004682063 0.006093205 0.000837635 0.001781107 -0.005870520 0.002548827 0.003220215 -0.002125010 0.002167475 0.007247700 -0.002276621 -0.003581772 0.000632725 -0.003990314 0.002050605 0.004471520 0.002350660 -0.006498130 0.000383264 0.006715731 0.002773480 0.000321413 0.055066694 0.011307193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -325.505192659410 -325.505273107727 -0.000080448318 -325.505262561768 0.000010545959 -325.505274182322 -0.000011620554 -325.505274632955 -0.000000450633 -325.505336216283 -0.000061583328 -325.505336380942 -0.000000164659 -325.505336378467 0.000000002475 -325.505336382382 -0.000000003915 -325.505336383607 -0.000000001226 -325.505336383665 -0.000000000058 -325.505336383675 -0.000000000010 -325.505336383673 0.000000000002 -325.505336384 13 3.239023171845e+02 -1.375008600025e+03 4.176143872663e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8627429. IVT= 42870 IEndB= 42870 NGot= 939524096 MDV= 931811741 LenX= 931811741 LenY= 931803556 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= 3916 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 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 -18.724378 -14.019751 -9.992892 -9.954222 -9.910976 -9.906233 -9.898236 -0.936798 -0.854345 -0.714805 -0.686420 -0.603581 -0.542319 -0.533981 -0.451338 -0.434318 -0.387046 -0.379604 -0.370853 -0.355138 -0.348325 -0.339457 -0.326207 -0.305264 -0.287269 -0.211785 -0.192575 -0.012012 0.064180 0.084188 0.095720 0.099345 0.104598 0.122387 0.130693 0.155637 0.162016 0.166735 0.183702 0.194692 0.216704 0.221604 0.239689 0.262968 0.268671 0.280070 0.301107 0.317574 0.341151 0.355544 0.368432 0.372050 0.395667 0.408847 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-0.26500 0.20309 0.21137 -0.41365 0.03916 0.41907 0.09175 -0.44758 0.08855 -0.38123 -0.65748 -0.48673 0.16358 0.45645 0.35716 -0.87098 0.76001 -0.66713 -0.06074 0.60106 -0.07941 -0.56657 -0.93080 -1.91872 -0.82977 0.49543 -0.22553 0.22885 -0.25663 0.09917 -0.03524 -0.04669 -0.06690 0.07485 0.11893 0.03473 -0.01496 -0.00084 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 H 1S 2S 9 H 1S 2S 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 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 H 1S|2S|9 H 1S|2S|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 1.13252 0.85920 0.97396 0.84842 1.04997 1.26407 1.06530 0.24880 0.42289 0.38935 1.15920 0.83116 0.82908 0.69076 0.95884 0.99117 1.15369 0.09498 0.21106 0.44655 1.17441 0.81421 0.73557 0.55172 0.79993 0.84666 0.92333 0.01586 0.05823 0.14011 1.17429 0.81427 0.72556 0.63029 0.87714 0.86388 0.91973 0.11232 0.10879 0.20991 1.17425 0.81426 0.72715 0.63195 0.87476 0.88741 0.92175 0.10733 0.16696 0.21382 1.17462 0.81419 0.79459 0.23205 0.84943 0.87781 0.73523 0.04900 0.15413 0.16664 1.17427 0.81434 0.72794 0.68003 0.90079 0.91520 0.88862 0.18748 0.22566 0.16801 0.51874 0.24809 0.51514 0.24821 0.51383 0.26519 0.50994 0.23587 0.50906 0.24529 0.49162 0.19393 0.50922 0.26376 0.51041 0.27157 0.50940 0.27386 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 H H H H H H H H H -0.254475 -0.366491 -0.060033 -0.436191 -0.519646 0.152323 -0.682343 0.233168 0.236651 0.220982 0.254187 0.245646 0.314443 0.227028 0.218013 0.216738 0.00000 1.80953896e+00 2.70833998e-01 -2.39170193e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5994 0.6884 -0.6079 4.6902 -52.4597 -38.5426 -41.7332 -3.5062 0.6047 1.4473 -8.2146 5.7026 2.5120 -3.5062 0.6047 1.4473 20.6761 -8.9091 -2.2024 -3.6673 8.0878 -4.8614 -3.6490 0.5093 -4.6912 -0.1565 -669.4410 -253.3851 -114.5725 -7.8721 2.0831 3.1409 7.2758 -9.0623 2.6466 -145.9796 -121.2254 -62.9052 3.0448 0.1660 3.1034 0 -325.5053364 3.02E-9 5.181E-5 -6.107344,4.2397411,1.8676029,-2.606801,0.4495951,1.0759956 C01 [X(C5H9N1O1)] 1.809539 0.270834 -0.2391702 @ 0.000085857 -0.000025868 0.000003806 0.000050007 -0.000043955 0.000033490 -0.000085236 0.000072853 0.000004892 0.000051891 -0.000020628 -0.000101097 0.000087229 0.000097464 0.000093058 -0.000192128 -0.000034654 -0.000080019 0.000047440 -0.000045922 0.000054400 0.000002330 -0.000056093 0.000001341 -0.000018148 0.000024120 0.000030307 -0.000011787 0.000002211 0.000038505 -0.000015233 0.000003828 -0.000036163 0.000011263 0.000031680 -0.000012745 -0.000007302 -0.000006332 -0.000029553 -0.000026751 0.000002387 -0.000011142 0.000013194 -0.000008826 0.000003889 0.000007374 0.000007736 0.000007032 90.0596 AuxInfo=1/0/N:7,4,5,3,6,2,1/CRV:5.3,7.1/rA:16O1NCCCC3CHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s3;s3;s4;s4;s5;s5;s2;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000066055 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 90.0596 0 1 AuxInfo=1/0/N:7,4,5,3,6,2,1/CRV:5.3,7.1/rA:16O1NCCCC3CHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s3;s3;s4;s4;s5;s5;s2;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32747.inp" -scrdir="/scratch/" chk=000066055-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 000066055 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 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 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 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 (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| 0.000239 0.000068 0.009146 0.003408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.139696e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 307.9865390186 88 204 88 27 27 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 90.0596 AuxInfo=1/0/N:7,4,5,3,6,2,1/CRV:5.3,7.1/rA:16O1NCCCC3CHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s3;s3;s4;s4;s5;s5;s2;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.361351 0.000000 3.632664 1.479087 0.000000 3.672331 2.364020 1.566454 0.000000 2.514720 2.353905 2.475454 1.549958 0.000000 1.261388 1.389968 2.426444 2.447917 1.540458 0.000000 4.512709 2.512640 1.545448 2.601865 3.387982 3.408957 0.000000 4.376233 2.125843 1.106965 2.211676 3.355971 3.238193 2.172823 0.000000 4.116902 2.900978 2.197189 1.104191 2.187881 2.990123 3.464926 2.355945 0.000000 4.570473 3.282599 2.217347 1.102788 2.227905 3.368590 2.663060 2.814670 1.784360 0.000000 2.794370 3.190316 3.392932 2.234374 1.101635 2.177747 4.444145 4.107968 2.411323 2.852951 0.000000 2.910846 2.992756 3.047216 2.225924 1.105821 2.159059 3.486663 4.067393 3.073557 2.458353 1.777012 0.000000 2.658125 1.021084 2.209717 3.350463 3.329531 2.105733 2.957567 2.562900 3.808825 4.238513 4.114671 3.900317 0.000000 4.293701 2.796223 2.196196 2.817839 3.174155 3.302652 1.105154 3.098203 3.860846 2.750002 4.261050 2.929161 3.313297 0.000000 4.848799 2.788350 2.201590 3.559887 4.234947 3.897467 1.105627 2.544315 4.333651 3.747438 5.299569 4.359365 2.839697 1.788564 0.000000 5.489581 3.462839 2.190484 2.909161 4.000022 4.317928 1.105623 2.495345 3.642582 2.607477 4.978307 4.071785 3.956239 1.793725 1.788136 0.000000 C5H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:7,4,5,3,6,2,1/CRV:5.3,7.1/rA:16O1NCCCC3CHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s3;s3;s4;s4;s5;s5;s2;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 4.7795403 2.1151949 1.7052510 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= 1830 NPrTT= 9219 LenC2= 1804 LenP2D= 6940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.43D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -325.310014436112 -325.249904223365 0.060110212747 -325.425791238149 -0.175887014784 -325.418585317246 0.007205920902 -325.478060177231 -0.059474859985 -325.504946165904 -0.026885988673 -325.505207278438 -0.000261112535 -325.505231419572 -0.000024141133 -325.505233371145 -0.000001951574 -325.505327149913 -0.000093778768 -325.505327273109 -0.000000123196 -325.505327209236 0.000000063874 -325.505327340137 -0.000000130902 -325.505327341338 -0.000000001201 -325.505327341410 -0.000000000072 -325.505327341420 -0.000000000010 -325.505327341421 -0.000000000001 -325.505327341 17 3.239023490781e+02 -1.375008605738e+03 4.176143903002e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8627577. IVT= 43018 IEndB= 43018 NGot= 402653184 MDV= 394940681 LenX= 394940681 LenY= 394932496 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= 3916 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= 402652932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8623519. 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= 3916 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= 3.23D-15 1.96D-09 XBig12= 9.90D+01 7.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.23D-15 1.96D-09 XBig12= 5.18D+01 1.96D+00. 48 vectors produced by pass 2 Test12= 3.23D-15 1.96D-09 XBig12= 2.08D-01 5.92D-02. 48 vectors produced by pass 3 Test12= 3.23D-15 1.96D-09 XBig12= 9.72D-05 1.06D-03. 20 vectors produced by pass 4 Test12= 3.23D-15 1.96D-09 XBig12= 3.06D-09 6.37D-06. 3 vectors produced by pass 5 Test12= 3.23D-15 1.96D-09 XBig12= 1.11D-13 5.41D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 215 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.300 -0.384 59.123 -3.531 1.867 48.124 130.704 2.255 91.100 -13.155 5.130 77.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT236.100S 2017-05-31T01:53:34.000+02:00 -18.72438 -14.01975 -9.99289 -9.95422 -9.91097 -9.90623 -9.89824 -0.93680 -0.85434 -0.71480 -0.68642 -0.60358 -0.54232 -0.53398 -0.45134 -0.43432 -0.38705 -0.37960 -0.37085 -0.35514 -0.34832 -0.33946 -0.32621 -0.30526 -0.28727 -0.21179 -0.19257 -0.01201 0.06418 0.08419 0.09572 0.09935 0.10460 0.12239 0.13069 0.15564 0.16202 0.16674 0.18370 0.19469 0.21671 0.22161 0.23969 0.26297 0.26867 0.28007 0.30111 0.31758 0.34115 0.35556 0.36843 0.37206 0.39567 0.40885 0.42464 0.44630 0.45192 0.50133 0.52449 0.61875 0.63618 0.68590 0.76040 0.80227 0.83358 0.86007 0.87447 0.89113 0.94685 0.96241 1.00618 1.04730 1.05915 1.07889 1.10231 1.16941 1.19746 1.27050 1.33782 1.40199 1.67402 22.39322 22.50077 22.58214 22.62586 22.64884 31.46717 41.56268 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 H H H H H H H H H -0.254484 -0.366455 -0.060180 -0.436191 -0.519530 0.152323 -0.682294 0.233194 0.236647 0.220985 0.254164 0.245612 0.314440 0.227021 0.218012 0.216737 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O N C C C C C -0.254484 -0.052015 0.173014 0.021441 -0.019755 0.152323 -0.020524 0.00000 1.79643424e+00 3.31136746e-01 -2.60969772e-01 7.42995724e+01 -3.83682162e-01 5.91230056e+01 -3.53089895e+00 1.86684863e+00 4.81235649e+01 -23.0977 -0.0008 -0.0006 -0.0005 2.0058 19.3930 103.6045 125.6068 238.0215 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 103.4959 125.4225 238.0190 328.0189 418.1922 454.3860 498.3318 594.1821 640.1115 696.1625 770.0698 823.8497 892.3383 936.9849 963.8936 1009.4742 1045.8544 1084.2244 1128.8047 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