Gaussian 09 GINC-KIMIK2123 CBGUSER 000029420 EM64L-G09RevD.01 3-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 92.0523 0 1 AuxInfo=1/0/N:7,5,6,4,3,2,1/rA:19OOCCCCCHHHHHHHHHHHH/rB:;s1;s2s3;s3;s1;s6;s3;s4;s4;s5;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24521.inp" -scrdir="/scratch/" chk=000029420.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 000029420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 3 6 4 19 4 5 8 9 10 11 12 13 7 14 15 16 17 18 1.4268 1.4192 1.4236 0.9724 1.5233 1.5211 1.0974 1.0944 1.0947 1.0956 1.0947 1.0955 1.5139 1.0932 1.0957 1.0936 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 3 4 1 1 1 4 4 5 2 2 2 3 3 9 3 3 3 11 11 12 1 1 1 7 7 14 6 6 6 16 16 17 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 19 4 5 8 5 8 8 3 9 10 9 10 10 11 12 13 12 13 13 7 14 15 14 15 15 16 17 18 17 18 18 111.3278 107.5233 108.2769 108.8778 108.7607 111.4736 108.9377 110.4492 108.9584 108.5964 107.203 111.9453 111.097 108.8969 110.7178 111.95 111.6866 105.9985 108.3088 107.9362 109.0091 111.9761 110.0944 106.5157 109.7838 109.3866 111.0122 110.5798 110.6658 108.7659 108.8261 106.8728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 3 3 3 19 19 19 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 14 14 14 15 15 15 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 5 8 7 14 15 3 9 10 2 9 10 2 9 10 2 9 10 11 12 13 11 12 13 11 12 13 16 17 18 16 17 18 16 17 18 -178.6454 59.9975 -60.407 -179.9971 -62.3997 59.5233 61.3724 -60.8026 -178.3113 61.4871 -178.3845 -56.3993 -178.772 -58.6436 63.3416 -56.6385 63.4899 -174.5249 164.6666 -77.2909 43.8795 45.2818 163.3242 -75.5054 -75.9756 42.0668 163.2372 -179.8602 -59.0409 59.1868 59.1433 179.9625 -61.8098 -59.1899 61.6293 179.857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 10914 LenC2= 2167 LenP2D= 7922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.95D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00193 0.00294 0.00477 0.00621 0.01111 0.04645 0.04814 0.05043 0.05330 0.05591 0.05647 0.05687 0.05746 0.05816 0.05967 0.07540 0.10709 0.11903 0.13699 0.14357 0.15694 0.15923 0.15983 0.15999 0.16096 0.16236 0.16326 0.17304 0.19941 0.22040 0.22665 0.25020 0.30041 0.30832 0.31237 0.33696 0.34016 0.34138 0.34203 0.34228 0.34233 0.34280 0.34329 0.34358 0.34545 0.34593 0.36166 0.41764 0.46047 0.52647 RFO step: Lambda=-1.25996805D-08. 1 2 3 0.00096688 0.00000106 0.00000000 0.00000114 0.00000002 0.00000002 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 A31 A32 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 2.78044 2.77708 2.77027 1.87248 2.90764 2.91679 2.11294 2.10176 2.08340 2.09040 2.08672 2.08761 2.88935 2.10268 2.10460 2.08903 2.08498 2.08559 1.99654 1.90121 1.86086 1.94291 1.90448 1.94267 1.90525 1.90673 1.99384 1.93388 1.82818 1.90164 1.90137 1.90199 1.94036 1.93800 1.92355 1.88167 1.89404 1.88448 1.87020 1.93362 1.91198 1.93019 1.93483 1.88348 1.92968 1.92410 1.92740 1.89835 1.89536 1.88803 -2.73105 1.43032 -0.67546 3.07562 -1.10054 0.97542 0.93872 -1.21701 3.01771 1.22794 -2.88223 -0.80922 -2.93327 -0.76026 1.31274 -0.82714 1.34587 -2.86431 -3.08131 -0.98637 1.10101 1.12841 -3.05984 -0.97247 -0.97685 1.11808 -3.07773 -3.12778 -1.02809 1.05729 1.04620 -3.13729 -1.05190 -1.04220 1.05750 -3.14031 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00027 0.00002 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00006 0.00007 0.00006 0.00000 -0.00001 0.00001 0.00007 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00008 -0.00003 -0.00006 0.00003 -0.00004 0.00000 0.00003 0.00005 -0.00001 -0.00003 0.00005 0.00001 -0.00001 0.00000 0.00009 0.00012 0.00010 -0.00008 -0.00008 -0.00014 -0.00002 -0.00006 0.00001 0.00004 0.00000 0.00004 -0.00007 -0.00003 0.00002 -0.00084 -0.00081 -0.00085 0.00253 0.00256 0.00251 0.00037 0.00036 0.00044 0.00033 0.00032 0.00040 0.00033 0.00032 0.00040 0.00025 0.00023 0.00024 0.00028 0.00026 0.00027 0.00022 0.00020 0.00021 0.00006 0.00006 0.00007 -0.00009 -0.00009 -0.00008 0.00019 0.00018 0.00020 -0.00004 0.00003 0.00003 -0.00002 -0.00002 0.00009 -0.00005 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00005 0.00009 0.00005 0.00011 -0.00008 0.00005 -0.00010 -0.00005 -0.00001 0.00000 -0.00004 0.00003 0.00002 0.00001 -0.00003 -0.00008 0.00003 0.00006 0.00003 -0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00024 -0.00022 -0.00032 -0.00016 -0.00016 -0.00020 0.00068 0.00049 0.00054 0.00016 0.00039 0.00030 0.00014 0.00037 0.00028 0.00022 0.00044 0.00036 0.00029 0.00032 0.00030 0.00032 0.00036 0.00034 0.00032 0.00036 0.00034 -0.00050 -0.00047 -0.00046 -0.00041 -0.00038 -0.00037 -0.00046 -0.00043 -0.00043 -0.00006 -0.00024 0.00005 0.00001 0.00000 0.00007 -0.00004 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00006 0.00005 0.00000 -0.00001 0.00000 0.00005 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00006 -0.00001 0.00014 -0.00012 0.00005 -0.00007 0.00000 -0.00002 -0.00004 0.00001 0.00004 0.00000 0.00001 0.00005 0.00003 0.00013 -0.00002 -0.00005 -0.00015 -0.00003 -0.00001 -0.00002 0.00004 -0.00001 0.00003 -0.00032 -0.00026 -0.00030 -0.00100 -0.00097 -0.00105 0.00322 0.00305 0.00305 0.00054 0.00075 0.00074 0.00047 0.00069 0.00068 0.00055 0.00077 0.00076 0.00054 0.00055 0.00054 0.00061 0.00062 0.00061 0.00054 0.00056 0.00055 -0.00043 -0.00041 -0.00039 -0.00050 -0.00047 -0.00045 -0.00027 -0.00025 -0.00023 2.78038 2.77684 2.77032 1.87249 2.90764 2.91686 2.11290 2.10177 2.08337 2.09039 2.08671 2.08761 2.88938 2.10274 2.10465 2.08903 2.08497 2.08559 1.99659 1.90120 1.86083 1.94288 1.90447 1.94265 1.90528 1.90678 1.99383 1.93402 1.82806 1.90169 1.90130 1.90199 1.94034 1.93796 1.92355 1.88172 1.89404 1.88449 1.87025 1.93365 1.91211 1.93017 1.93479 1.88333 1.92965 1.92409 1.92738 1.89839 1.89536 1.88806 -2.73137 1.43006 -0.67576 3.07462 -1.10151 0.97437 0.94193 -1.21396 3.02076 1.22848 -2.88148 -0.80848 -2.93280 -0.75958 1.31342 -0.82659 1.34663 -2.86355 -3.08077 -0.98581 1.10155 1.12901 -3.05922 -0.97185 -0.97631 1.11864 -3.07718 -3.12822 -1.02850 1.05691 1.04571 -3.13776 -1.05236 -1.04247 1.05725 -3.14053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.005651 0.000967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.344137e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 3 6 4 19 4 5 8 9 10 11 12 13 7 14 15 16 17 18 1.4713 1.4696 1.466 0.9909 1.5387 1.5435 1.1181 1.1122 1.1025 1.1062 1.1042 1.1047 1.529 1.1127 1.1137 1.1055 1.1033 1.1036 -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 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 A31 A32 3 4 1 1 1 4 4 5 2 2 2 3 3 9 3 3 3 11 11 12 1 1 1 7 7 14 6 6 6 16 16 17 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 19 4 5 8 5 8 8 3 9 10 9 10 10 11 12 13 12 13 13 7 14 15 14 15 15 16 17 18 17 18 18 114.3934 108.9311 106.6193 111.3204 109.1188 111.3069 109.1628 109.2475 114.2385 110.8033 104.7472 108.9559 108.9404 108.9761 111.1745 111.0391 110.2111 107.8119 108.5205 107.9729 107.1544 110.7883 109.5483 110.5916 110.8579 107.9152 110.5625 110.2431 110.4317 108.7675 108.5964 108.176 -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 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 6 6 6 3 3 3 19 19 19 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 14 14 14 15 15 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 4 5 8 7 14 15 3 9 10 2 9 10 2 9 10 2 9 10 11 12 13 11 12 13 11 12 13 16 17 18 16 17 18 16 17 -156.4777 81.9511 -38.7008 176.2202 -63.0564 55.8873 53.7847 -69.7296 172.9022 70.3559 -165.1398 -46.3651 -168.0642 -43.56 75.2147 -47.3919 77.1124 -164.113 -176.5458 -56.5147 63.0829 64.653 -175.316 -55.7183 -55.9696 64.0615 -176.3408 -179.2088 -58.9051 60.5785 59.9431 -179.7532 -60.2696 -59.7136 60.5902 -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 0 92.0523 AuxInfo=1/0/N:7,5,6,4,3,2,1/rA:19OOCCCCCHHHHHHHHHHHH/rB:;s1;s2s3;s3;s1;s6;s3;s4;s4;s5;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.797802 0.000000 1.426788 2.399230 0.000000 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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|19 H 1S|2S 1.13230 0.85942 0.94094 0.90515 0.95812 1.22786 1.26342 0.12013 0.40021 0.41970 1.13230 0.85953 0.94631 0.89243 1.35970 1.06999 1.03395 0.52703 0.33953 0.23938 1.17439 0.81407 0.75118 0.48102 0.81510 0.84729 0.91369 -0.01951 0.07104 0.12610 1.17434 0.81416 0.74618 0.59869 0.91744 0.74818 0.95308 0.14344 0.06065 0.21603 1.17419 0.81432 0.72595 0.68347 0.92855 0.88421 0.92601 0.24208 0.15135 0.23080 1.17431 0.81423 0.74724 0.56427 0.77143 0.93606 0.92024 0.00262 0.13119 0.14988 1.17419 0.81431 0.72753 0.67094 0.89502 0.91455 0.92456 0.16136 0.19676 0.21745 0.52413 0.29943 0.52197 0.29555 0.51666 0.25322 0.51345 0.26675 0.51622 0.25390 0.51010 0.24876 0.52553 0.27825 0.52320 0.29664 0.51350 0.28563 0.51269 0.25695 0.51250 0.25984 0.50148 0.17059 0.4605 2.8895 2.0481 3.5715 -42.1401 -48.1635 -41.3917 -3.1543 -2.3317 -2.6881 1.7584 -4.2651 2.5067 -3.1543 -2.3317 -2.6881 -1.4431 -3.5084 -0.6277 3.9786 5.6834 6.8382 -8.3425 -6.0230 3.5182 4.8711 -880.0879 -367.7230 -89.0907 -5.6724 -10.9015 0.4822 -4.7842 -3.4597 -3.0511 -219.6070 -150.8407 -71.6023 -9.6860 -7.6271 12.9179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,5,6,4,3,2,1/rA:19OOCCCCCHHHHHHHHHHHH/rB:;s1;s2s3;s3;s1;s6;s3;s4;s4;s5;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.011274 0.000000 1.471344 2.523595 0.000000 2.413983 1.465963 1.538657 0.000000 2.489707 3.861762 1.543496 2.544751 0.000000 1.469568 4.151913 2.471941 3.731725 3.207270 0.000000 2.413063 4.994392 3.772090 4.769244 4.522743 1.528980 0.000000 2.119600 2.697855 1.118119 2.178786 2.184124 2.583787 4.011389 0.000000 3.368540 2.131710 2.171696 1.112204 2.652844 4.601926 5.765677 2.620217 0.000000 2.533006 2.046303 2.164293 1.102488 2.903189 3.994350 4.772858 3.073285 1.802756 0.000000 3.450476 4.136257 2.199886 2.848446 1.106191 4.143724 5.541159 2.510641 2.513867 3.387057 0.000000 2.739918 4.701711 2.196703 3.508145 1.104243 2.938189 4.251755 2.560079 3.713819 3.857486 1.786143 0.000000 2.778314 4.187506 2.186539 2.761699 1.104716 3.701012 4.771345 3.103959 2.876147 2.694456 1.794546 1.786778 0.000000 2.135043 4.916303 2.779567 4.230496 2.956288 1.112690 2.184617 2.899576 4.932884 4.500354 3.871398 2.328875 3.469315 0.000000 2.120196 4.066406 2.705839 3.918256 3.648067 1.113705 2.188768 2.344940 4.728335 4.426013 4.388395 3.412632 4.365562 1.800223 0.000000 3.387527 5.928677 4.625520 5.743545 5.278126 2.178796 1.105465 4.690132 6.701724 5.831782 6.254945 4.824709 5.615401 2.530982 2.534070 0.000000 2.652753 4.650871 4.024851 4.729032 5.055110 2.173130 1.103324 4.236694 5.801170 4.698370 6.034833 4.983704 5.289080 3.100406 2.533797 1.795604 0.000000 2.669509 5.408345 4.077318 4.992695 4.586687 2.175766 1.103645 4.566418 5.970941 4.772829 5.674178 4.320863 4.585984 2.530184 3.105654 1.793942 1.787466 0.000000 3.323445 0.990872 2.673039 2.018267 4.035613 4.202590 5.177240 2.421020 2.459124 2.876703 4.180433 4.774688 4.589452 4.941145 3.863093 5.992773 4.865066 5.755320 0.000000 3.4892399 1.5084746 1.1426051 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 10914 LenC2= 2164 LenP2D= 7839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.28D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -347.494001258016 -347.543233002036 -0.049231744019 -347.681831814745 -0.138598812710 -347.690111809878 -0.008279995133 -347.692330545784 -0.002218735906 -347.692364752864 -0.000034207079 -347.692369470743 -0.000004717879 -347.692355594636 0.000013876106 -347.692355630947 -0.000000036311 -347.692355651145 -0.000000020198 -347.692355656006 -0.000000004860 -347.692355656049 -0.000000000044 -347.692355656060 -0.000000000011 -347.692355656064 -0.000000000004 -347.692355656 14 3.465812416434e+02 -1.483682228036e+03 4.541515405337e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10947663. IVT= 46412 IEndB= 46412 NGot= 4160749568 MDV= 4150732812 LenX= 4150732812 LenY= 4150723535 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81161854e-01 1.13680549e+00 8.05796712e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003244800 -0.022071239 -0.015747546 -0.009251456 -0.029412428 -0.010659722 -0.010490525 0.018359646 -0.012245713 0.006129010 0.003488615 -0.000985863 -0.006812474 0.015982138 0.007009891 0.025752954 -0.003659546 -0.000573083 -0.000532275 -0.009544969 -0.002325365 -0.002586639 0.000911608 0.014001217 -0.004636722 0.013998289 0.001446329 0.002088751 -0.000814469 -0.004765277 -0.006531951 0.004193267 -0.000441481 0.003863276 0.003433989 0.002431010 0.000310132 -0.002230689 -0.005752094 -0.000194783 0.011757145 0.000677946 -0.000026662 0.002482380 0.012813734 0.006315134 0.002323278 0.002647345 -0.000020747 -0.006000623 0.002215113 0.000466322 0.001666641 -0.005916485 -0.000596544 -0.004863032 0.016170044 0.029412428 0.009262534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -347.705300130642 -347.705310211864 -0.000010081221 -347.705310299531 -0.000000087668 -347.705310304717 -0.000000005185 -347.705310314906 -0.000000010189 -347.705310315183 -0.000000000277 -347.705310315187 -0.000000000004 -347.705310315191 -0.000000000004 -347.705310315 8 3.459923281242e+02 -1.465304269088e+03 4.453846394560e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10946192. IVT= 46412 IEndB= 46412 NGot= 4160749568 MDV= 4150732812 LenX= 4150732812 LenY= 4150723535 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= 4465 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 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 -18.752721 -18.751897 -9.952687 -9.939990 -9.938312 -9.891906 -9.881830 -0.929390 -0.913384 -0.713007 -0.663092 -0.614560 -0.551495 -0.528095 -0.455394 -0.440202 -0.413221 -0.389661 -0.377059 -0.355568 -0.353384 -0.341991 -0.325685 -0.318928 -0.301786 -0.271998 -0.255346 -0.212042 -0.198132 0.043058 0.066992 0.081608 0.097577 0.110359 0.118670 0.128553 0.134755 0.145080 0.167912 0.170423 0.179983 0.186054 0.190146 0.197597 0.201122 0.217962 0.229811 0.269622 0.280428 0.287582 0.290989 0.302817 0.328084 0.337585 0.343640 0.361945 0.386517 0.392025 0.414003 0.468309 0.472934 0.530506 0.661878 0.703782 0.791742 0.807793 0.827294 0.872175 0.882693 0.903674 0.923840 0.948181 0.960398 0.995626 1.051162 1.059685 1.068354 1.084887 1.095213 1.105183 1.141810 1.191024 1.230758 1.275577 1.296429 1.650418 1.748193 22.443445 22.525714 22.590033 22.627661 22.634464 41.486540 41.545202 29.117974 29.118925 15.960214 15.960177 15.959055 15.956578 15.956701 2.416950 2.587641 1.521762 1.540516 1.543555 1.537303 1.415671 1.417323 1.397365 1.040762 1.229783 1.320303 1.201711 1.176734 1.274330 1.238630 1.333425 1.187859 2.078181 2.036090 2.256671 2.213977 1.422236 1.665298 1.676729 1.224334 1.085367 1.391008 1.352038 1.174298 1.361760 1.209002 1.212900 1.199553 1.155515 1.034450 1.197133 1.333574 1.416842 1.654084 1.509288 1.388351 1.394972 1.650968 1.214661 1.488368 1.870860 1.374999 1.917992 1.662072 2.188807 2.907918 2.116946 2.436432 1.792220 2.497407 2.337081 2.620464 2.709613 2.929080 3.011822 2.812087 3.005980 2.915564 2.853559 2.955246 2.805628 2.605652 2.636407 2.656634 2.590812 2.589075 2.677369 2.603103 2.734428 2.907609 2.820948 2.691472 4.697294 5.208833 57.409864 57.407639 57.390604 57.383497 57.380304 105.852506 105.846133 3.459923281242D+02 PT583.900S Wed May 3 06:25:00 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C H H H H H H H H H H H H -0.227260 -0.400148 0.025636 -0.372214 -0.760936 -0.211473 -0.696674 0.176439 0.182488 0.230116 0.219807 0.229877 0.241139 0.196219 0.180163 0.200863 0.230366 0.227668 0.327922 0.00000 -9.89191 -9.88183 -0.92939 -0.91338 -0.71301 -0.66309 -0.61456 -0.55150 -0.52810 -0.45539 -0.44020 -0.41322 -0.38966 -0.37706 -0.35557 -0.35338 -0.34199 -0.32568 -0.31893 -0.30179 -0.27200 -0.25535 -0.21204 -0.19813 0.04306 0.06699 0.08161 0.09758 0.11036 0.11867 0.12855 0.13476 0.14508 0.16791 0.17042 0.17998 0.18605 0.19015 0.19760 0.20112 0.21796 0.22981 0.26962 0.28043 0.28758 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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 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13241 0.85936 0.94471 0.92356 0.95506 1.26453 1.18621 0.16350 0.43710 0.40723 1.13238 0.85947 0.94998 0.90381 1.35194 1.06833 1.01139 0.53925 0.37271 0.23219 1.17449 0.81409 0.74934 0.51227 0.78322 0.85331 0.89632 -0.01566 0.06556 0.13036 1.17442 0.81419 0.74441 0.61283 0.90841 0.75502 0.92074 0.13971 0.06995 0.19563 1.17424 0.81436 0.72659 0.68314 0.92143 0.86771 0.92372 0.23144 0.13276 0.22343 1.17444 0.81424 0.74779 0.58882 0.76259 0.93718 0.87471 0.03192 0.14696 0.13518 1.17423 0.81435 0.72738 0.67879 0.89103 0.90969 0.91413 0.16643 0.20047 0.20108 0.51505 0.32009 0.51370 0.31218 0.51229 0.25275 0.50841 0.28157 0.51062 0.26752 0.50783 0.26336 0.51648 0.30209 0.51523 0.30128 0.50853 0.29259 0.50836 0.25746 0.50885 0.26342 0.49190 0.18449 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C H H H H H H H H H H H H -0.273674 -0.421435 0.036703 -0.335321 -0.698809 -0.213826 -0.677587 0.164853 0.174119 0.234957 0.210021 0.221865 0.228809 0.181429 0.183496 0.198884 0.234177 0.227734 0.323606 0.00000 2.64027180e-01 1.02702612e+00 8.80402142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6711 2.6104 2.2378 3.5032 -42.8316 -47.7180 -41.3483 -4.0673 -1.3158 -2.0420 1.1343 -3.7520 2.6177 -4.0673 -1.3158 -2.0420 2.2628 -5.1709 1.4393 4.3537 5.4178 6.0058 -10.1844 -7.8750 2.9611 3.6450 -910.3387 -409.8169 -97.6245 5.4970 -6.5927 16.9675 5.8278 -5.0091 1.3514 -231.7980 -154.6646 -79.2994 -4.4219 -6.3562 18.7724 0 -347.7053103 4.443E-9 1.357E-5 0.8433526,-2.7895461,1.9461934,-3.0239676,-0.9782918,-1.518173 C01 [X(C5H12O2)] 0.2640272 1.0270261 0.8804021 @ 0.000016195 0.000016660 0.000022605 0.000018139 -0.000011105 0.000003483 0.000022250 -0.000031447 0.000010390 0.000001785 0.000005957 0.000008722 -0.000002567 0.000034148 -0.000005911 -0.000037404 -0.000012836 -0.000049031 -0.000002811 -0.000009413 -0.000004586 0.000000330 -0.000004173 -0.000008658 -0.000000760 0.000004890 0.000006070 -0.000006065 -0.000011357 0.000012133 -0.000000662 -0.000009349 -0.000001251 -0.000000726 -0.000008472 -0.000009885 -0.000010067 -0.000009736 -0.000003241 0.000002366 0.000015628 0.000005700 0.000006571 0.000009551 0.000010022 0.000004117 0.000010636 -0.000008027 0.000003019 0.000005140 0.000004881 -0.000006418 0.000001524 -0.000004994 -0.000007293 0.000003753 0.000011578 92.0523 AuxInfo=1/0/N:7,5,6,4,3,2,1/rA:19OOCCCCCHHHHHHHHHHHH/rB:;s1;s2s3;s3;s1;s6;s3;s4;s4;s5;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000029420 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:7,5,6,4,3,2,1/rA:19OOCCCCCHHHHHHHHHHHH/rB:;s1;s2s3;s3;s1;s6;s3;s4;s4;s5;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7263.inp" -scrdir="/scratch/" chk=000029420-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 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 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| 0.000266 0.000049 0.035848 0.011171 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.391370e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 326.2220270725 94 216 94 29 29 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,5,6,4,3,2,1/rA:19OOCCCCCHHHHHHHHHHHH/rB:;s1;s2s3;s3;s1;s6;s3;s4;s4;s5;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.011273 0.000000 1.471344 2.523595 0.000000 2.413983 1.465963 1.538658 0.000000 2.489707 3.861761 1.543496 2.544751 0.000000 1.469568 4.151912 2.471940 3.731725 3.207270 0.000000 2.413063 4.994392 3.772090 4.769244 4.522743 1.528980 0.000000 2.119599 2.697854 1.118119 2.178786 2.184124 2.583787 4.011390 0.000000 3.368540 2.131710 2.171697 1.112205 2.652844 4.601926 5.765677 2.620217 0.000000 2.533006 2.046303 2.164293 1.102488 2.903189 3.994349 4.772857 3.073284 1.802755 0.000000 3.450476 4.136257 2.199886 2.848446 1.106191 4.143724 5.541159 2.510641 2.513867 3.387057 0.000000 2.739918 4.701710 2.196703 3.508144 1.104242 2.938189 4.251754 2.560079 3.713819 3.857485 1.786143 0.000000 2.778314 4.187505 2.186539 2.761699 1.104716 3.701012 4.771345 3.103959 2.876146 2.694455 1.794545 1.786777 0.000000 2.135042 4.916302 2.779566 4.230496 2.956287 1.112690 2.184617 2.899577 4.932884 4.500353 3.871397 2.328874 3.469315 0.000000 2.120196 4.066405 2.705838 3.918255 3.648066 1.113705 2.188769 2.344940 4.728335 4.426013 4.388395 3.412632 4.365562 1.800223 0.000000 3.387527 5.928677 4.625519 5.743545 5.278126 2.178796 1.105465 4.690132 6.701724 5.831781 6.254945 4.824709 5.615401 2.530982 2.534070 0.000000 2.652753 4.650870 4.024851 4.729032 5.055110 2.173129 1.103325 4.236695 5.801171 4.698370 6.034833 4.983704 5.289080 3.100406 2.533797 1.795604 0.000000 2.669509 5.408345 4.077317 4.992694 4.586686 2.175766 1.103644 4.566418 5.970941 4.772829 5.674178 4.320863 4.585985 2.530184 3.105654 1.793942 1.787466 0.000000 3.323445 0.990871 2.673039 2.018266 4.035613 4.202590 5.177241 2.421020 2.459124 2.876702 4.180433 4.774688 4.589451 4.941145 3.863093 5.992773 4.865067 5.755320 0.000000 C5H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,5,6,4,3,2,1/rA:19OOCCCCCHHHHHHHHHHHH/rB:;s1;s2s3;s3;s1;s6;s3;s4;s4;s5;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;; 3.4892411 1.5084748 1.1426053 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= 2211 NPrTT= 10914 LenC2= 2164 LenP2D= 7839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.28D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -347.518410259392 -347.560350767387 -0.041940507995 -347.692376473763 -0.132025706376 -347.702598424990 -0.010221951228 -347.705209418948 -0.002610993958 -347.705282083249 -0.000072664301 -347.705286942425 -0.000004859176 -347.705283508494 0.000003433931 -347.705283543147 -0.000000034653 -347.705283559176 -0.000000016029 -347.705283563013 -0.000000003837 -347.705283563340 -0.000000000327 -347.705283563350 -0.000000000010 -347.705283563348 0.000000000002 -347.705283563 14 3.459924304414e+02 -1.465304514332e+03 4.453847732543e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10946352. IVT= 46572 IEndB= 46572 NGot= 4160749568 MDV= 4150732652 LenX= 4150732652 LenY= 4150723375 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749280 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10943425. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.14D-15 1.67D-09 XBig12= 5.20D+01 2.58D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.14D-15 1.67D-09 XBig12= 5.72D+00 5.06D-01. 57 vectors produced by pass 2 Test12= 3.14D-15 1.67D-09 XBig12= 1.10D-02 1.20D-02. 57 vectors produced by pass 3 Test12= 3.14D-15 1.67D-09 XBig12= 1.04D-06 1.34D-04. 22 vectors produced by pass 4 Test12= 3.14D-15 1.67D-09 XBig12= 5.79D-11 1.55D-06. 2 vectors produced by pass 5 Test12= 3.14D-15 1.67D-09 XBig12= 1.85D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 252 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.242 -2.661 62.196 0.398 -0.871 55.738 95.409 -1.864 92.297 0.747 0.194 91.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT236.500S Wed May 3 06:25:56 2017 -18.75271 -18.75190 -9.95268 -9.93998 -9.93831 -9.89190 -9.88183 -0.92939 -0.91338 -0.71300 -0.66309 -0.61456 -0.55149 -0.52809 -0.45539 -0.44020 -0.41322 -0.38966 -0.37706 -0.35557 -0.35338 -0.34199 -0.32568 -0.31893 -0.30179 -0.27200 -0.25534 -0.21204 -0.19812 0.04306 0.06700 0.08161 0.09758 0.11036 0.11867 0.12856 0.13476 0.14508 0.16792 0.17042 0.17999 0.18606 0.19015 0.19760 0.20112 0.21796 0.22981 0.26962 0.28044 0.28759 0.29099 0.30283 0.32808 0.33759 0.34364 0.36195 0.38651 0.39202 0.41400 0.46829 0.47294 0.53051 0.66188 0.70379 0.79174 0.80780 0.82730 0.87218 0.88272 0.90368 0.92384 0.94818 0.96040 0.99563 1.05116 1.05969 1.06835 1.08489 1.09521 1.10518 1.14181 1.19102 1.23076 1.27558 1.29643 1.65042 1.74819 22.44345 22.52572 22.59003 22.62766 22.63447 41.48654 41.54521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C H H H H H H H H H H H H -0.273694 -0.421432 0.036635 -0.335250 -0.698737 -0.213726 -0.677611 0.164874 0.174094 0.234933 0.210011 0.221847 0.228789 0.181387 0.183473 0.198887 0.234183 0.227727 0.323610 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.273694 -0.097822 0.201510 0.073777 -0.038091 0.151134 -0.016813 0.00000 1.72635885e-01 9.72742992e-01 9.61060802e-01 7.12419467e+01 -2.66062364e+00 6.21958571e+01 3.97838022e-01 -8.70904805e-01 5.57383810e+01 -13.7358 -5.7677 0.0005 0.0008 0.0010 2.7761 41.1592 74.0658 104.5208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7636 74.0113 104.5053 172.2575 199.0995 229.6641 246.4364 249.5879 331.4200 424.9581 456.6512 503.1301 769.1572 815.4638 865.9402 916.9038 932.1742 993.5883 1051.9201 1068.4883 1083.4887 1114.4552 1120.5762 1134.6920 1211.6686 1249.0245 1285.9523 1317.5173 1338.0316 1372.9455 1381.6366 1387.0898 1396.3088 1449.2310 1457.9285 1465.3595 1472.5193 1479.9998 1492.7745 2888.3578 2916.6914 2951.8768 2963.4395 2983.9242 2994.2613 3077.3160 3086.2039 3090.2629 3091.6906 3102.9010 3554.7106 1.7252 3.7139 2.1961 1.8301 1.2367 1.3737 1.9420 1.4161 3.2389 2.9840 2.3697 3.4808 2.5909 1.0906 1.8324 1.5881 2.4362 3.3385 3.2072 1.7295 3.1637 2.0551 1.7986 1.4347 1.5255 1.1599 1.1984 1.2093 1.3142 1.2792 1.2860 1.2186 1.3135 1.0785 1.0406 1.0564 1.0539 1.0474 1.0758 1.0824 1.0553 1.0688 1.1053 1.0365 1.0359 1.0982 1.0964 1.0984 1.0989 1.1010 1.0661 0.0017 0.0120 0.0141 0.0320 0.0289 0.0427 0.0695 0.0520 0.2096 0.3175 0.2911 0.5191 0.9031 0.4273 0.8095 0.7866 1.2473 1.9418 2.0909 1.1634 2.1883 1.5038 1.3306 1.0883 1.3195 1.0661 1.1676 1.2368 1.3862 1.4207 1.4464 1.3814 1.5089 1.3346 1.3031 1.3364 1.3464 1.3518 1.4125 5.3203 5.2894 5.4872 5.7193 5.4373 5.4718 6.1272 6.1526 6.1803 6.1890 6.2453 7.9373 1.3228 3.4606 11.8482 14.9894 9.6100 0.5273 61.0968 69.1785 4.1776 6.9050 18.8481 5.7533 3.8185 3.1226 17.2869 2.9211 29.8733 105.6963 39.2664 34.9578 58.7399 8.3772 37.0636 5.4779 16.4471 0.3731 1.9700 37.2330 17.8019 2.7639 0.5730 35.0216 19.6103 2.9217 11.4002 11.1985 4.6194 8.4900 7.4734 59.6955 83.1287 71.5876 61.4594 36.3388 23.9256 26.5353 17.7660 31.1173 48.1045 36.0487 5.0556 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.02 0.02 0.01 -0.02 -0.07 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 0.06 0.04 0.16 -0.10 -0.03 -0.11 0.06 0.00 -0.03 0.02 0.00 -0.01 0.06 -0.03 0.07 0.00 -0.04 -0.04 0.04 -0.04 0.01 0.12 0.04 0.03 0.06 0.10 0.17 -0.43 0.08 0.47 0.03 0.01 0.06 -0.05 -0.07 -0.13 0.43 -0.11 -0.44 -0.09 0.11 -0.08 -0.07 -0.01 0.19 -0.09 0.25 -0.05 0.00 -0.01 0.09 -0.03 0.02 -0.01 0.05 -0.13 0.09 -0.02 -0.04 -0.08 0.03 -0.11 -0.20 0.05 0.06 0.10 -0.03 -0.03 -0.13 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