Gaussian 09 GINC-KIMIK2035 CBGUSER 000103023 EM64L-G09RevD.01 30-Jul-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 152.06119999999999 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s6;s1s8;s5s9;s6;s7;s8;s9;s10;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31359.inp" -scrdir="/scratch/" chk=000103023.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 000103023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 6 10 7 20 8 21 9 22 11 23 7 9 12 8 13 10 14 11 15 16 17 18 19 1.4393 1.4388 1.422 0.9724 1.423 0.9724 1.4279 0.9725 1.4237 0.9725 1.5254 1.5181 1.098 1.5124 1.0945 1.5191 1.0941 1.5245 1.0961 1.0938 1.095 1.0931 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|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 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 7 8 9 11 1 1 1 7 7 9 2 2 2 6 6 8 3 3 3 7 7 10 4 4 4 6 6 11 1 1 1 8 8 16 5 5 5 9 9 18 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 20 21 22 23 7 9 12 9 12 12 6 8 13 8 13 13 7 10 14 10 14 14 6 11 15 11 15 15 8 16 17 16 17 17 9 18 19 18 19 19 108.778 107.4034 107.4229 107.4167 107.4278 106.1052 109.3423 105.2863 115.4848 110.1077 109.9574 110.7507 109.5343 109.0184 101.7444 111.6809 113.9533 109.2172 109.7674 108.77 102.4696 114.282 112.1575 108.9962 108.1472 105.6451 111.5845 111.7331 110.4865 107.1062 108.7019 106.9651 113.4632 111.1798 109.1747 109.0611 107.5907 107.555 112.096 111.5202 108.8402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 10 10 10 6 6 6 20 20 20 21 21 21 22 22 22 23 23 23 1 1 1 9 9 9 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 3 3 3 7 7 7 14 14 14 4 4 4 6 6 6 15 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 10 10 10 7 7 7 8 8 8 9 9 9 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 9 12 8 16 17 6 8 13 7 10 14 6 11 15 9 18 19 2 8 13 2 8 13 2 8 13 4 11 15 4 11 15 4 11 15 3 10 14 3 10 14 3 10 14 1 16 17 1 16 17 1 16 17 5 18 19 5 18 19 5 18 19 -16.7003 -141.8694 100.0349 -6.8245 -129.7805 112.4572 176.4658 65.0346 -60.2721 -175.9176 -64.3097 58.7432 57.3066 178.7905 -62.8979 -57.9483 -179.7544 63.141 -83.1203 33.2379 155.1687 38.1802 154.5383 -83.5309 163.431 -80.2109 41.7199 -58.2157 -177.5845 58.1603 -177.7538 62.8774 -61.3777 56.918 -62.4508 173.294 -162.4509 81.1964 -40.3721 80.3077 -36.0451 -157.6136 -40.0407 -156.3934 82.0381 -88.4781 31.4761 154.9924 27.478 147.4323 -89.0515 150.489 -89.5568 33.9595 61.3065 -179.6571 -57.3316 -178.8229 -59.7865 62.539 -53.8702 65.1662 -172.5083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3907 LenP2D= 13806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.16D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00291 0.00304 0.00514 0.00600 0.00791 0.01016 0.01208 0.02756 0.03482 0.04154 0.04472 0.05124 0.05340 0.05406 0.05827 0.05836 0.06075 0.06173 0.06342 0.06726 0.07952 0.08029 0.08340 0.09937 0.10466 0.10738 0.11568 0.12342 0.13780 0.14808 0.16516 0.16890 0.17300 0.18053 0.18429 0.18793 0.20164 0.21792 0.22234 0.26446 0.27150 0.30145 0.30603 0.31887 0.33880 0.33962 0.34241 0.34306 0.34360 0.34534 0.34673 0.35529 0.36465 0.38940 0.39718 0.42760 0.44466 0.46355 0.52536 0.52766 0.53101 0.53894 RFO step: Lambda=-8.70835840D-07. 1 2 3 0.00165707 0.00000231 0.00000000 0.00000284 0.00000173 0.00000173 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.85742 2.81296 2.77872 1.86987 2.77073 1.87737 2.79121 1.87550 2.76239 1.87865 2.93628 2.90726 2.08854 2.95067 2.08969 2.89849 2.08149 2.90282 2.08976 2.07960 2.09180 2.08023 2.10272 1.86093 1.90899 1.88418 1.87417 1.85385 1.84860 1.87904 1.83626 2.03502 1.94425 1.90801 1.89251 1.93675 1.94923 1.80255 1.95505 1.92259 1.92991 1.95304 1.84473 1.77026 1.96690 2.00155 1.88616 1.82606 1.92375 1.98769 1.92047 1.91707 1.78482 1.86976 1.93557 1.98859 1.94131 1.93686 1.92405 1.85739 1.93262 1.92406 1.90721 1.91822 0.26286 -1.92594 2.32372 -0.66142 -2.75752 1.40962 -2.96297 1.35204 -0.80050 -1.30433 0.65521 2.84526 0.88600 3.00991 -1.21327 -0.80081 -2.88722 1.31186 -1.82384 0.23196 2.30036 0.26549 2.32130 -1.89348 2.47183 -1.75556 0.31285 -0.91310 -2.93390 1.18822 -2.98604 1.27636 -0.88471 1.07292 -0.94788 -3.10894 -2.80645 1.40259 -0.74615 1.45217 -0.62198 -2.77072 -0.63867 -2.71282 1.42163 -1.26680 0.74435 2.94941 0.79069 2.80185 -1.27628 2.91550 -1.35653 0.84852 0.93862 2.98412 -1.18916 2.99434 -1.24335 0.86656 -1.12595 0.91955 3.02946 0.00015 0.00027 0.00029 -0.00002 0.00007 0.00002 0.00006 0.00002 -0.00004 -0.00002 -0.00010 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00005 -0.00006 0.00000 0.00003 -0.00013 0.00000 0.00001 -0.00007 -0.00011 -0.00006 -0.00011 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00004 0.00000 -0.00004 0.00000 0.00005 -0.00003 0.00002 0.00001 -0.00007 0.00006 0.00005 -0.00004 -0.00001 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00004 -0.00009 0.00009 0.00003 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00004 0.00004 0.00000 0.00000 0.00010 0.00005 0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 -0.00004 -0.00006 0.00000 -0.00001 -0.00001 -0.00003 -0.00005 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00006 0.00000 -0.00001 -0.00006 -0.00001 -0.00001 -0.00006 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00035 0.00031 0.00006 -0.00006 -0.00013 0.00048 0.00048 -0.00002 0.00011 0.00009 -0.00027 0.00014 -0.00006 0.00011 -0.00005 0.00005 -0.00006 -0.00006 -0.00002 -0.00017 -0.00006 -0.00003 -0.00009 -0.00011 0.00011 -0.00081 -0.00032 -0.00009 -0.00011 -0.00021 -0.00003 0.00027 0.00003 0.00000 0.00044 -0.00043 -0.00043 0.00009 0.00035 0.00002 0.00064 -0.00074 -0.00017 0.00001 -0.00042 0.00070 -0.00024 -0.00014 -0.00005 0.00047 -0.00016 0.00012 -0.00036 -0.00013 -0.00030 -0.00021 0.00080 0.00011 -0.00017 0.00021 -0.00002 0.00015 -0.00001 -0.00015 0.00081 0.00068 0.00078 -0.00074 -0.00027 -0.00014 0.00043 0.00030 0.00089 -0.00002 -0.00005 0.00023 -0.00090 -0.00055 -0.00052 0.00021 0.00001 0.00007 -0.00026 -0.00051 -0.00026 -0.00044 -0.00069 -0.00044 -0.00018 -0.00043 -0.00018 0.00000 0.00007 -0.00031 0.00013 0.00020 -0.00018 -0.00014 -0.00007 -0.00045 -0.00025 0.00033 -0.00030 -0.00061 -0.00004 -0.00067 -0.00108 -0.00051 -0.00114 -0.00003 -0.00048 0.00016 0.00040 -0.00006 0.00059 0.00026 -0.00020 0.00044 -0.00042 -0.00018 -0.00028 -0.00056 -0.00033 -0.00042 -0.00034 -0.00010 -0.00019 0.00008 0.00063 0.00079 0.00002 0.00022 -0.00020 -0.00005 0.00011 -0.00024 -0.00006 -0.00031 0.00015 -0.00004 -0.00004 -0.00005 -0.00015 -0.00010 -0.00007 0.00000 0.00015 -0.00031 0.00006 0.00006 -0.00011 -0.00064 0.00002 -0.00033 -0.00009 0.00002 -0.00006 0.00021 -0.00032 -0.00009 0.00028 -0.00042 0.00012 0.00002 0.00009 0.00004 0.00015 -0.00023 -0.00058 0.00055 0.00023 0.00003 -0.00006 0.00012 -0.00002 0.00008 -0.00036 0.00022 -0.00005 -0.00037 -0.00003 -0.00003 -0.00077 0.00063 0.00048 0.00002 -0.00013 -0.00006 0.00006 0.00006 0.00005 0.00083 0.00123 0.00084 -0.00052 0.00055 0.00000 0.00009 0.00016 -0.00014 -0.00051 -0.00069 -0.00075 -0.00339 -0.00376 -0.00379 0.00040 0.00040 0.00044 -0.00076 -0.00076 -0.00051 -0.00101 -0.00101 -0.00076 -0.00097 -0.00097 -0.00072 -0.00038 -0.00023 -0.00007 -0.00016 -0.00001 0.00015 -0.00003 0.00013 0.00028 -0.00079 -0.00014 -0.00023 -0.00040 0.00025 0.00015 -0.00057 0.00008 -0.00002 0.00047 -0.00013 0.00043 0.00007 -0.00053 0.00003 0.00023 -0.00037 0.00019 -0.00108 -0.00119 -0.00105 -0.00113 -0.00124 -0.00110 -0.00114 -0.00125 -0.00111 0.00043 0.00094 0.00085 -0.00004 0.00008 0.00028 0.00043 0.00009 -0.00013 0.00003 -0.00058 0.00029 -0.00011 0.00007 -0.00010 -0.00010 -0.00016 -0.00012 -0.00003 -0.00002 -0.00038 0.00003 -0.00003 -0.00021 -0.00053 -0.00080 -0.00065 -0.00017 -0.00008 -0.00027 0.00017 -0.00005 -0.00006 0.00028 0.00002 -0.00031 -0.00041 0.00019 0.00039 0.00017 0.00040 -0.00132 0.00038 0.00025 -0.00039 0.00064 -0.00012 -0.00016 0.00003 0.00010 0.00007 0.00007 -0.00073 -0.00015 -0.00033 -0.00099 0.00143 0.00059 -0.00015 0.00008 -0.00008 0.00020 0.00005 -0.00009 0.00164 0.00191 0.00162 -0.00126 0.00028 -0.00014 0.00053 0.00046 0.00075 -0.00053 -0.00075 -0.00052 -0.00429 -0.00432 -0.00431 0.00061 0.00040 0.00051 -0.00102 -0.00127 -0.00077 -0.00145 -0.00170 -0.00121 -0.00115 -0.00140 -0.00090 -0.00037 -0.00015 -0.00038 -0.00003 0.00019 -0.00004 -0.00016 0.00006 -0.00017 -0.00104 0.00018 -0.00054 -0.00102 0.00020 -0.00052 -0.00165 -0.00043 -0.00116 0.00044 -0.00061 0.00059 0.00047 -0.00059 0.00061 0.00049 -0.00057 0.00063 -0.00150 -0.00137 -0.00133 -0.00170 -0.00157 -0.00152 -0.00147 -0.00135 -0.00130 2.85784 2.81390 2.77957 1.86983 2.77081 1.87766 2.79163 1.87559 2.76226 1.87869 2.93570 2.90755 2.08844 2.95074 2.08959 2.89839 2.08133 2.90270 2.08973 2.07959 2.09143 2.08026 2.10268 1.86072 1.90846 1.88338 1.87352 1.85368 1.84852 1.87877 1.83644 2.03497 1.94419 1.90829 1.89253 1.93644 1.94883 1.80274 1.95543 1.92276 1.93031 1.95171 1.84510 1.77051 1.96651 2.00219 1.88604 1.82590 1.92377 1.98780 1.92053 1.91714 1.78408 1.86961 1.93523 1.98760 1.94274 1.93745 1.92390 1.85747 1.93253 1.92426 1.90726 1.91812 0.26451 -1.92403 2.32534 -0.66267 -2.75724 1.40948 -2.96244 1.35250 -0.79975 -1.30486 0.65446 2.84474 0.88172 3.00559 -1.21757 -0.80020 -2.88682 1.31237 -1.82486 0.23069 2.29959 0.26404 2.31959 -1.89469 2.47068 -1.75696 0.31195 -0.91348 -2.93405 1.18785 -2.98607 1.27654 -0.88475 1.07275 -0.94782 -3.10911 -2.80749 1.40277 -0.74669 1.45115 -0.62178 -2.77124 -0.64033 -2.71326 1.42047 -1.26636 0.74374 2.95000 0.79116 2.80126 -1.27567 2.91599 -1.35710 0.84916 0.93712 2.98275 -1.19049 2.99264 -1.24491 0.86504 -1.12742 0.91821 3.02816 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000054 0.008024 0.001657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.470976e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 6 10 7 20 8 21 9 22 11 23 7 9 12 8 13 10 14 11 15 16 17 18 19 1.5121 1.4886 1.4704 0.9895 1.4662 0.9935 1.477 0.9925 1.4618 0.9941 1.5538 1.5385 1.1052 1.5614 1.1058 1.5338 1.1015 1.5361 1.1059 1.1005 1.1069 1.1008 1.1127 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 7 8 9 11 1 1 1 7 7 9 2 2 2 6 6 8 3 3 3 7 7 10 4 4 4 6 6 11 1 1 1 8 8 16 5 5 5 9 9 18 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 20 21 22 23 7 9 12 9 12 12 6 8 13 8 13 13 7 10 14 10 14 14 6 11 15 11 15 15 8 16 17 16 17 17 9 18 19 18 19 19 106.6233 109.3773 107.9554 107.3818 106.2177 105.917 107.6609 105.2101 116.5983 111.3972 109.3207 108.433 110.9678 111.6827 103.2787 112.016 110.1565 110.5755 111.9009 105.695 101.4287 112.6951 114.6804 108.069 104.6256 110.2227 113.8865 110.0346 109.84 102.2624 107.1296 110.8998 113.9377 111.2289 110.9738 110.2402 106.4204 110.7309 110.2403 109.275 109.9057 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 10 10 10 6 6 6 20 20 20 21 21 21 22 22 22 23 23 23 1 1 1 9 9 9 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 3 3 3 7 7 7 14 14 14 4 4 4 6 6 6 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 10 10 10 7 7 7 8 8 8 9 9 9 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 7 9 12 8 16 17 6 8 13 7 10 14 6 11 15 9 18 19 2 8 13 2 8 13 2 8 13 4 11 15 4 11 15 4 11 15 3 10 14 3 10 14 3 10 14 1 16 17 1 16 17 1 16 17 5 18 19 5 18 19 5 18 15.0609 -110.3482 133.1396 -37.8966 -157.9944 80.7654 -169.7654 77.4664 -45.8656 -74.7323 37.5408 163.0215 50.7643 172.455 -69.515 -45.8831 -165.4257 75.1638 -104.4986 13.2902 131.8012 15.2116 133.0004 -108.4886 141.6253 -100.5859 17.925 -52.317 -168.0999 68.0801 -171.0873 73.1298 -50.6902 61.4736 -54.3093 -178.1293 -160.7978 80.3623 -42.7512 83.203 -35.6369 -158.7504 -36.5933 -155.4332 81.4533 -72.5823 42.6483 168.9887 45.3034 160.534 -73.1256 167.0459 -77.7235 48.6169 53.7788 170.9773 -68.1338 171.563 -71.2385 49.6504 -64.5119 52.6866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s6;s1s8;s5s9;s6;s7;s8;s9;s10;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.022767 0.000000 3.075741 3.615022 0.000000 2.790167 4.174911 5.213947 0.000000 4.814907 4.303173 6.425365 2.797098 0.000000 1.439254 2.426075 2.934322 2.398868 3.754181 0.000000 2.369884 1.421960 2.393544 3.794676 4.387189 1.525404 0.000000 2.379838 2.397416 1.422978 4.697648 5.809765 2.356581 1.512425 0.000000 2.413178 2.824288 4.429290 1.427861 2.401822 1.518099 2.573763 3.730590 0.000000 1.438795 2.958197 2.407221 4.197621 5.917112 2.339822 2.363746 1.519108 3.572425 0.000000 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13228 0.85945 0.93851 0.89328 1.00323 1.15959 1.28816 0.22099 0.37328 0.39584 1.13227 0.85950 0.94126 0.91225 1.24138 1.12303 1.10491 0.45474 0.31600 0.33945 1.13228 0.85951 0.94196 0.90461 1.07974 1.31248 1.07603 0.28620 0.48601 0.34687 1.13224 0.85958 0.93599 0.90737 1.21014 0.97882 1.28862 0.45588 0.21854 0.48255 1.13227 0.85956 0.94231 0.89210 1.04044 1.11949 1.31053 0.29764 0.32992 0.51018 1.17436 0.81395 0.74710 0.53790 0.88328 0.78883 0.91887 0.00832 0.07890 0.15467 1.17433 0.81402 0.74594 0.55255 0.88332 0.92063 0.79420 0.05461 0.19580 0.05222 1.17437 0.81399 0.75070 0.53780 0.91287 0.91950 0.75874 0.16389 0.13397 0.07745 1.17436 0.81402 0.74879 0.52235 0.86597 0.76289 0.95825 0.09119 -0.01999 0.19439 1.17436 0.81412 0.75016 0.58004 0.76719 0.88922 0.96435 0.08597 0.10642 0.17592 1.17432 0.81421 0.74601 0.59165 0.75148 0.95543 0.91987 0.05674 0.21148 0.15126 0.51710 0.20963 0.51998 0.20921 0.52359 0.23540 0.51678 0.21774 0.51921 0.26453 0.51843 0.26740 0.52162 0.23048 0.52010 0.28173 0.49724 0.15526 0.49747 0.15310 0.48826 0.14371 0.49154 0.15176 5.8655 -0.7026 -0.4704 5.9261 -62.2275 -63.0975 -68.3522 -5.4975 -4.7980 -0.1773 2.3316 1.4616 -3.7931 -5.4975 -4.7980 -0.1773 87.9741 -10.4185 -4.2757 13.9067 28.5123 1.8113 -3.6776 2.3223 -9.4638 12.6730 -1510.9722 -399.8412 -258.6508 -69.8360 17.1378 -30.5539 12.0291 -6.2551 7.6081 -371.5945 -313.9855 -113.5825 13.6901 -3.3297 1.4362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s6;s1s8;s5s9;s6;s7;s8;s9;s10;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.316284 0.000000 2.920071 3.755592 0.000000 2.757315 4.159756 5.375275 0.000000 4.895711 4.323086 6.870174 2.727319 0.000000 1.512079 2.453853 3.098754 2.440924 3.844193 0.000000 2.447323 1.470438 2.489372 3.873661 4.656365 1.553813 0.000000 2.353342 2.498687 1.466208 4.692369 6.005197 2.442726 1.561426 0.000000 2.462668 2.732364 4.599366 1.477042 2.459703 1.538458 2.630927 3.717517 0.000000 1.488554 3.028824 2.485968 4.005432 5.805329 2.406239 2.395776 1.533815 3.379348 0.000000 3.856072 3.222956 5.495504 2.384760 1.461794 2.576889 3.305770 4.720537 1.536108 4.738100 0.000000 2.093983 3.334912 3.217886 2.690900 4.085576 1.105210 2.211078 3.050448 2.171051 3.196190 2.780755 0.000000 3.291125 2.141624 2.591195 4.523914 4.997673 2.219319 1.105818 2.202463 3.301263 3.350066 3.563713 2.393058 0.000000 3.360171 2.679910 2.058344 5.620556 6.697732 3.416898 2.231244 1.101476 4.534249 2.230858 5.450506 4.081029 2.720583 0.000000 2.771876 2.422657 4.908101 2.129270 2.752790 2.180700 2.829947 3.759320 1.105852 3.273926 2.176143 3.089516 3.689561 4.383118 0.000000 2.095665 4.098488 2.690047 4.721943 6.774852 3.327443 3.391105 2.221119 4.333138 1.100478 5.740624 3.940299 4.235666 2.745931 4.257092 0.000000 2.148651 2.802383 3.439328 4.062228 5.613727 2.837542 2.743326 2.192588 3.356631 1.106935 4.723466 3.828881 3.814711 2.536701 2.891501 1.818905 0.000000 4.312316 2.710684 5.490395 3.356877 2.063586 2.926101 3.106760 4.624568 2.177480 4.903805 1.100811 3.257959 3.232746 5.172947 2.469970 5.974828 4.808524 0.000000 4.073582 3.874923 5.471235 2.685047 2.127557 2.747974 3.580027 4.979053 2.173983 5.124274 1.112710 2.489519 3.579639 5.804132 3.090197 6.056227 5.329948 1.812178 0.000000 4.155024 0.989494 3.988901 5.134279 5.064829 3.316137 2.026520 2.822092 3.689072 3.655310 3.981652 4.087233 2.337428 2.649334 3.370944 4.648548 3.433282 3.272198 4.574896 0.000000 2.484488 4.154516 0.993463 4.899659 6.663228 2.852063 2.773185 2.008686 4.368536 2.506518 5.327442 2.760653 2.935474 2.867285 4.829205 2.602088 3.582537 5.516129 5.194438 4.574369 0.000000 2.249252 4.367532 5.092467 0.992471 3.675519 2.519819 3.962344 4.450026 2.010598 3.503298 3.251017 2.856861 4.734219 5.394738 2.435857 4.050114 3.607421 4.128141 3.540128 5.351997 4.553404 0.000000 4.738635 4.823928 7.018395 2.194534 0.994141 3.922023 4.998665 6.207684 2.495967 5.793757 1.984162 4.111366 5.439075 6.990732 2.865243 6.669076 5.635373 2.860469 2.456938 5.664444 6.688938 3.124674 0.000000 2.0680725 0.6593724 0.5725543 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3901 LenP2D= 13774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.69D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -610.945318039881 -610.972087290465 -0.026769250583 -611.156388947350 -0.184301656886 -611.161451287981 -0.005062340631 -611.163841454340 -0.002390166359 -611.163894846337 -0.000053391997 -611.163902504985 -0.000007658648 -611.163989916180 -0.000087411195 -611.163990059782 -0.000000143602 -611.163990089081 -0.000000029299 -611.163990117139 -0.000000028058 -611.163990118829 -0.000000001690 -611.163990118858 -0.000000000029 -611.163990118853 0.000000000005 -611.163990119 14 6.094339031623e+02 -2.852659574206e+03 9.235717271390e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30766345e+00 -2.76434836e-01 -1.85060363e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006043451 0.025686394 -0.010420462 -0.016203621 0.002842469 -0.025232572 -0.004386997 -0.007250587 0.031068159 -0.023416431 0.015244146 0.018553928 -0.021698042 -0.019102302 -0.011909154 -0.010229875 -0.011361356 0.008896412 -0.003819394 -0.001378291 0.020126417 0.012432934 0.005069016 -0.007325354 0.012283109 -0.014847079 -0.002720835 0.006776840 0.005047089 -0.021663408 0.003889584 0.004808162 0.001787139 -0.003301303 -0.005786999 0.009365195 0.003824628 -0.001367354 0.011516177 0.001949859 -0.008638109 -0.009984258 0.005130564 -0.012755252 -0.006306180 0.007352180 0.003484752 0.003314504 0.003993164 -0.001322522 -0.009099254 0.002140302 -0.003538710 -0.004219317 0.009211211 0.003720675 0.011688900 0.005630502 -0.014155494 -0.006668434 0.013899083 0.006708701 0.005744106 0.007243009 0.013283741 -0.006054053 -0.006657854 0.015608913 -0.000457655 0.031068159 0.011432520 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.186457129053 -611.186518243045 -0.000061113992 -611.186516533158 0.000001709886 -611.186519635078 -0.000003101920 -611.186519645070 -0.000000009992 -611.186519663041 -0.000000017971 -611.186519663612 -0.000000000571 -611.186519663614 -0.000000000002 -611.186519663619 -0.000000000005 -611.186519664 9 6.084808049655e+02 -2.829934481739e+03 9.126893202057e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 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 V V V V V V V V V V V V V V V -18.790306 -18.789779 -18.778893 -18.762079 -18.741541 -9.980748 -9.976384 -9.970061 -9.962683 -9.953995 -9.936452 -0.976752 -0.952397 -0.942909 -0.929252 -0.904436 -0.724269 -0.708208 -0.654545 -0.574827 -0.570488 -0.533645 -0.502062 -0.488996 -0.462937 -0.455938 -0.430729 -0.424127 -0.400702 -0.391409 -0.376848 -0.363717 -0.354126 -0.346805 -0.329511 -0.302956 -0.299234 -0.287053 -0.269348 -0.266465 -0.240209 -0.233289 -0.218874 -0.203152 0.000003 0.012799 0.038066 0.059036 0.073465 0.081649 0.088547 0.103438 0.117808 0.121906 0.124685 0.129144 0.140859 0.145219 0.165035 0.170643 0.177921 0.190304 0.193232 0.204183 0.210651 0.247698 0.266050 0.275543 0.301717 0.310421 0.320711 0.342625 0.355488 0.360801 0.364916 0.383356 0.388469 0.402682 0.415978 0.421546 0.445850 0.461354 0.506547 0.519271 0.548669 0.621606 0.637371 0.643980 0.662924 0.673320 0.721429 0.778807 0.791032 0.793483 0.816598 0.848390 0.870391 0.871158 0.886016 0.900293 0.912885 0.936579 0.976041 0.985376 1.000897 1.008955 1.036987 1.039959 1.075002 1.086277 1.105216 1.121129 1.143324 1.161872 1.199431 1.228001 1.352881 1.420584 1.638160 1.660304 1.685613 1.731303 1.797753 22.387666 22.481325 22.538432 22.583832 22.623090 22.634032 41.476673 41.484367 41.502900 41.516188 41.533034 29.118228 29.118281 29.118359 29.118600 29.118943 15.958884 15.958756 15.957792 15.957731 15.958636 15.958744 2.253956 2.573937 2.507169 2.571856 2.642719 1.819530 1.755226 1.676683 1.682903 1.688108 1.578501 1.366214 1.451395 1.455424 1.472938 1.601663 1.608999 1.515792 1.659980 1.472160 1.365906 1.566643 1.470475 2.139842 2.208460 2.137725 2.203360 2.133365 2.278429 2.257770 2.263689 2.266457 2.250174 1.851134 1.761467 1.703486 1.805650 1.858082 1.765091 1.473884 1.672226 1.655773 1.679273 1.516012 1.808108 1.480008 1.423850 2.042936 1.665491 1.493194 1.609928 1.766650 1.967872 1.511698 1.690832 2.115867 1.575070 1.746541 1.981309 1.425744 2.156604 2.036689 1.685105 1.961596 2.358403 2.046570 2.006671 2.277064 2.104182 1.933452 1.770266 1.900642 2.142448 1.783939 2.478226 2.472699 2.467061 2.486708 2.444801 2.713583 2.676301 2.811915 2.777538 3.075873 2.891264 3.028933 2.858112 2.889147 3.054413 2.864455 2.885000 2.823599 2.957390 2.950834 2.729406 2.844043 2.963305 2.758090 2.830525 2.912674 2.750323 2.733839 2.838283 2.673027 2.833550 3.060134 3.201565 5.027991 4.739308 5.046361 4.866530 4.968011 57.417453 57.414710 57.401361 57.388027 57.382192 57.378752 105.851595 105.847229 105.850389 105.848737 105.844425 6.084808049655D+02 PT3060.500S 2017-07-30T07:10:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C H H H H H H H H H H H H -0.264608 -0.424796 -0.425683 -0.469746 -0.434438 -0.106168 -0.187612 -0.243276 -0.112210 -0.307724 -0.372452 0.273262 0.270806 0.241013 0.265477 0.216264 0.214165 0.247905 0.198171 0.347491 0.349435 0.368024 0.356702 0.00000 -9.98075 -9.97638 -9.97006 -9.96268 -9.95400 -9.93645 -0.97675 -0.95240 -0.94291 -0.92925 -0.90444 -0.72427 -0.70821 -0.65454 -0.57483 -0.57049 -0.53364 -0.50206 -0.48900 -0.46294 -0.45594 -0.43073 -0.42413 -0.40070 -0.39141 -0.37685 -0.36372 -0.35413 -0.34681 -0.32951 -0.30296 -0.29923 -0.28705 -0.26935 -0.26647 -0.24021 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1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 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0.51251 0.23613 0.51252 0.22869 0.51144 0.26440 0.51474 0.25040 0.51329 0.30873 0.48629 0.15858 0.48263 0.15209 0.47591 0.15604 0.47827 0.16131 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C H H H H H H H H H H H H -0.288504 -0.459492 -0.435827 -0.492722 -0.448522 -0.164892 -0.162393 -0.150562 -0.080776 -0.372608 -0.315673 0.259228 0.263240 0.253477 0.251360 0.258789 0.224166 0.234852 0.177987 0.355122 0.365279 0.368053 0.360417 0.00000 1.47403623e+00 -2.60010037e-01 -1.75529888e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7466 -0.6609 -0.4462 3.8305 -83.8881 -59.8219 -63.8375 -3.3795 -6.6297 0.0222 -14.7056 9.3606 5.3450 -3.3795 -6.6297 0.0222 10.8620 -16.4180 -0.2240 8.8465 28.8272 -16.2983 0.0430 3.2442 -11.2069 11.8226 -2047.2341 -391.4988 -220.9139 -48.5611 -84.6347 -19.7945 5.6479 -1.5406 -5.1497 -357.9479 -330.0026 -110.6636 10.4730 -10.1719 11.5445 0 -611.1865197 4.685E-9 1.093E-4 -10.933243,6.9593888,3.9738542,-2.5126126,-4.92899,0.0164921 C01 [X(C6H12O5)] 1.4740362 -0.26001 -0.1755299 @ -0.000147350 0.000223959 0.000130601 -0.000186445 -0.000131215 -0.000264882 0.000009700 0.000062602 0.000100215 -0.000171530 0.000054867 -0.000018299 0.000048847 0.000021726 -0.000007978 0.000006976 -0.000175754 0.000070735 0.000148353 0.000186152 0.000362138 0.000017930 -0.000081751 -0.000062029 0.000057502 -0.000046939 -0.000105798 0.000164446 -0.000161888 -0.000438319 0.000002026 0.000054022 -0.000021309 0.000008451 -0.000024767 -0.000025280 -0.000022184 -0.000000769 -0.000018905 -0.000068701 0.000005494 0.000022686 -0.000021291 -0.000040634 -0.000005253 0.000073215 -0.000040858 0.000085037 -0.000007214 0.000063756 0.000132853 -0.000016578 0.000000991 0.000009303 0.000008585 0.000010173 0.000003081 0.000032664 0.000024618 0.000061937 -0.000010381 0.000046190 -0.000028061 0.000078220 -0.000031787 0.000027245 -0.000005241 -0.000018189 -0.000009720 152.06119999999999 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s6;s1s8;s5s9;s6;s7;s8;s9;s10;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000103023 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.06119999999999 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s6;s1s8;s5s9;s6;s7;s8;s9;s10;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32750.inp" -scrdir="/scratch/" chk=000103023-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 000103023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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| 0.000422 0.000110 0.034015 0.012496 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.459231e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 697.5778400245 134 312 134 44 44 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s6;s1s8;s5s9;s6;s7;s8;s9;s10;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.316284 0.000000 2.920072 3.755592 0.000000 2.757315 4.159757 5.375275 0.000000 4.895710 4.323086 6.870174 2.727319 0.000000 1.512079 2.453853 3.098754 2.440924 3.844193 0.000000 2.447323 1.470437 2.489372 3.873662 4.656365 1.553813 0.000000 2.353342 2.498687 1.466208 4.692369 6.005197 2.442726 1.561426 0.000000 2.462667 2.732364 4.599366 1.477043 2.459703 1.538457 2.630927 3.717516 0.000000 1.488554 3.028825 2.485968 4.005432 5.805329 2.406240 2.395776 1.533815 3.379348 0.000000 3.856072 3.222957 5.495504 2.384760 1.461794 2.576889 3.305770 4.720537 1.536109 4.738101 0.000000 2.093983 3.334911 3.217886 2.690900 4.085575 1.105210 2.211078 3.050448 2.171050 3.196191 2.780755 0.000000 3.291124 2.141623 2.591195 4.523914 4.997672 2.219319 1.105817 2.202463 3.301263 3.350066 3.563714 2.393058 0.000000 3.360171 2.679909 2.058344 5.620556 6.697731 3.416898 2.231243 1.101476 4.534248 2.230858 5.450507 4.081029 2.720582 0.000000 2.771876 2.422657 4.908101 2.129270 2.752790 2.180699 2.829947 3.759320 1.105851 3.273926 2.176143 3.089516 3.689561 4.383118 0.000000 2.095665 4.098488 2.690047 4.721943 6.774851 3.327444 3.391105 2.221119 4.333137 1.100477 5.740624 3.940299 4.235665 2.745931 4.257092 0.000000 2.148652 2.802384 3.439328 4.062229 5.613726 2.837542 2.743326 2.192589 3.356631 1.106935 4.723466 3.828881 3.814711 2.536701 2.891501 1.818904 0.000000 4.312315 2.710684 5.490395 3.356877 2.063586 2.926100 3.106760 4.624568 2.177480 4.903805 1.100811 3.257959 3.232746 5.172946 2.469969 5.974827 4.808524 0.000000 4.073582 3.874923 5.471235 2.685047 2.127557 2.747974 3.580028 4.979053 2.173984 5.124275 1.112711 2.489519 3.579640 5.804132 3.090198 6.056227 5.329949 1.812178 0.000000 4.155024 0.989494 3.988902 5.134279 5.064828 3.316137 2.026520 2.822092 3.689072 3.655311 3.981652 4.087233 2.337428 2.649334 3.370944 4.648548 3.433282 3.272198 4.574896 0.000000 2.484487 4.154515 0.993464 4.899659 6.663227 2.852063 2.773184 2.008686 4.368535 2.506518 5.327442 2.760653 2.935474 2.867285 4.829204 2.602088 3.582537 5.516129 5.194438 4.574369 0.000000 2.249252 4.367533 5.092467 0.992472 3.675518 2.519820 3.962345 4.450026 2.010598 3.503298 3.251017 2.856862 4.734220 5.394739 2.435857 4.050114 3.607421 4.128142 3.540129 5.351998 4.553404 0.000000 4.738635 4.823928 7.018396 2.194534 0.994141 3.922023 4.998666 6.207685 2.495968 5.793758 1.984162 4.111366 5.439076 6.990732 2.865243 6.669076 5.635374 2.860470 2.456939 5.664444 6.688938 3.124674 0.000000 C6H12O5 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 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,2,1/rA:23OOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s7;s4s6;s1s8;s5s9;s6;s7;s8;s9;s10;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.0680724 0.6593724 0.5725543 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= 4095 NPrTT= 20770 LenC2= 3901 LenP2D= 13774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.69D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -610.989506553106 -611.004281795075 -0.014775241969 -611.176828244886 -0.172546449811 -611.183800697806 -0.006972452920 -611.186368673636 -0.002567975830 -611.186453748678 -0.000085075042 -611.186465187741 -0.000011439063 -611.186573137418 -0.000107949677 -611.186573075363 0.000000062054 -611.186573342868 -0.000000267504 -611.186573356967 -0.000000014099 -611.186573358991 -0.000000002025 -611.186573359142 -0.000000000151 -611.186573359166 -0.000000000024 -611.186573359163 0.000000000003 -611.186573359 15 6.084804924265e+02 -2.829934100873e+03 9.126891950627e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.50D-15 1.39D-09 XBig12= 7.71D+01 1.88D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.50D-15 1.39D-09 XBig12= 1.28D+01 6.37D-01. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 2.96D-02 2.32D-02. 69 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 1.48D-05 3.78D-04. 39 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 8.11D-10 2.67D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 5.47D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 318 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.441 -0.343 78.530 0.984 0.245 67.727 131.939 -2.274 129.578 -2.407 -3.539 113.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT772.100S 2017-07-30T07:13:55.000+02:00 -18.79032 -18.78981 -18.77889 -18.76207 -18.74154 -9.98076 -9.97639 -9.97007 -9.96271 -9.95398 -9.93644 -0.97676 -0.95240 -0.94291 -0.92925 -0.90443 -0.72427 -0.70821 -0.65454 -0.57483 -0.57049 -0.53364 -0.50207 -0.48901 -0.46293 -0.45595 -0.43073 -0.42414 -0.40070 -0.39141 -0.37685 -0.36371 -0.35412 -0.34680 -0.32952 -0.30295 -0.29924 -0.28705 -0.26935 -0.26647 -0.24022 -0.23329 -0.21887 -0.20315 -0.00001 0.01279 0.03807 0.05903 0.07346 0.08164 0.08855 0.10344 0.11781 0.12191 0.12467 0.12914 0.14085 0.14522 0.16504 0.17064 0.17791 0.19030 0.19323 0.20417 0.21064 0.24770 0.26606 0.27554 0.30172 0.31041 0.32074 0.34261 0.35549 0.36078 0.36492 0.38334 0.38847 0.40269 0.41598 0.42154 0.44584 0.46133 0.50654 0.51926 0.54865 0.62160 0.63735 0.64398 0.66290 0.67332 0.72143 0.77877 0.79104 0.79347 0.81659 0.84838 0.87037 0.87115 0.88601 0.90029 0.91287 0.93657 0.97603 0.98536 1.00089 1.00894 1.03699 1.03996 1.07499 1.08627 1.10523 1.12111 1.14332 1.16187 1.19942 1.22798 1.35289 1.42057 1.63816 1.66031 1.68561 1.73129 1.79776 22.38766 22.48132 22.53842 22.58383 22.62309 22.63404 41.47668 41.48435 41.50291 41.51620 41.53302 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C H H H H H H H H H H H H -0.288442 -0.459418 -0.435814 -0.492753 -0.448553 -0.164947 -0.162758 -0.150506 -0.080604 -0.372743 -0.315572 0.259233 0.263339 0.253474 0.251331 0.258831 0.224242 0.234835 0.177940 0.355128 0.365292 0.368050 0.360414 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O O C C C C C C -0.288442 -0.104290 -0.070522 -0.124703 -0.088139 0.094286 0.100581 0.102968 0.170727 0.110329 0.097203 0.00000 -1.47630907e+00 2.55028061e-01 -1.65616087e-01 9.24414761e+01 -3.42539568e-01 7.85304353e+01 9.83515388e-01 2.45414693e-01 6.77270056e+01 -6.0257 0.0006 0.0011 0.0011 13.4382 20.4537 50.3221 82.2532 98.0952 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 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|A|A|A|A|A|A|A|A|A|A|A|A 49.6420 82.1132 98.0474 125.6526 170.4318 216.2808 240.6285 283.8726 306.1125 326.6565 381.5668 422.6733 431.2215 448.5405 467.4837 498.0005 503.1749 567.4224 714.7212 767.6713 821.2998 843.9954 853.7054 880.7787 938.3254 955.2690 984.8014 1019.0703 1037.1859 1042.5763 1057.2465 1060.3119 1093.0637 1161.8149 1166.7876 1172.8760 1193.7827 1250.2987 1255.4253 1259.9359 1279.3689 1285.8029 1309.0919 1326.6152 1353.8405 1360.2175 1362.4058 1375.1876 1394.8950 1461.5441 1464.7029 2942.9149 3003.2579 3018.4741 3027.4983 3042.6441 3085.2854 3097.8719 3111.7953 3521.4909 3531.4228 3544.1470 3579.1579 6.2682 5.4842 3.3462 3.9533 5.0723 4.3285 4.7490 2.1205 1.5784 4.5547 4.2005 1.9359 1.2553 2.6073 1.3197 1.1356 3.7474 3.9895 5.1428 4.5554 4.4448 3.2364 2.9020 2.6090 2.8669 3.8238 4.4622 3.4957 2.4551 2.4296 2.0109 2.0265 2.8482 1.1710 1.2004 1.3656 1.3900 1.2025 1.3655 1.2831 1.2336 1.3257 1.2809 1.3135 1.2594 1.3183 1.3598 1.3957 1.3509 1.0886 1.0813 1.0698 1.0640 1.0846 1.0861 1.0878 1.0887 1.0934 1.1025 1.0650 1.0655 1.0653 1.0666 0.0091 0.0218 0.0190 0.0368 0.0868 0.1193 0.1620 0.1007 0.0871 0.2863 0.3603 0.2038 0.1375 0.3091 0.1699 0.1659 0.5590 0.7568 1.5478 1.5817 1.7665 1.3583 1.2461 1.1925 1.4872 2.0559 2.5498 2.1389 1.5561 1.5560 1.3244 1.3423 2.0050 0.9313 0.9628 1.1068 1.1671 1.1075 1.2680 1.2000 1.1896 1.2914 1.2933 1.3619 1.3601 1.4370 1.4870 1.5552 1.5487 1.3700 1.3668 5.4592 5.6545 5.8223 5.8652 5.9334 6.1060 6.1822 6.2902 7.7811 7.8287 7.8838 8.0501 1.2129 3.3480 2.9996 2.9693 6.6283 1.7123 15.0576 47.3639 99.8094 10.9921 7.4347 22.5444 86.4405 52.4732 180.0508 164.8964 3.1236 16.4336 34.7320 11.6996 10.9859 1.8612 46.7925 38.9725 22.8514 101.8854 19.3697 48.2848 107.4221 35.6263 29.5533 73.3912 8.2038 24.6055 20.0764 21.1795 4.7864 68.2919 8.6633 31.1539 7.3190 1.2882 8.7039 3.1600 6.9700 11.6039 81.9696 10.1663 19.7962 9.5100 1.8161 64.8783 34.0192 6.8223 6.7250 60.1306 25.6133 21.4356 15.1734 16.4754 8.9341 20.5247 11.8212 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.03 0.19 0.09 0.11 0.26 -0.16 0.00 -0.24 -0.02 -0.02 0.07 -0.03 0.02 -0.27 0.00 -0.01 0.12 -0.02 -0.02 0.11 0.04 -0.01 -0.11 -0.03 -0.03 0.03 0.15 -0.03 -0.02 0.03 0.02 -0.12 0.06 0.01 0.11 -0.17 -0.10 0.15 0.13 -0.01 -0.22 -0.11 -0.10 0.01 0.16 -0.02 -0.15 0.33 -0.06 0.04 -0.01 0.00 -0.14 0.15 0.06 -0.11 0.07 0.09 0.29 -0.19 0.02 -0.15 -0.05 -0.04 0.17 -0.01 0.02 -0.21 -0.07 0.00 -0.21 0.08 -0.05 0.03 0.07 -0.02 0.06 0.08 -0.08 0.31 -0.08 0.16 -0.12 -0.03 -0.11 -0.05 0.06 -0.04 0.03 0.01 0.07 0.05 0.00 -0.13 0.05 -0.07 0.14 -0.10 -0.08 0.05 -0.08 -0.10 -0.21 -0.07 0.14 -0.06 0.06 0.01 0.15 0.17 0.04 -0.32 -0.01 -0.11 0.19 -0.15 -0.10 0.24 -0.08 -0.22 0.00 -0.19 -0.02 0.17 -0.06 0.12 -0.03 0.05 0.04 -0.10 -0.07 0.24 -0.17 0.14 0.06 0.17 0.03 -0.02 -0.04 0.03 0.08 -0.08 -0.04 -0.03 0.13 -0.02 0.00 -0.05 -0.11 -0.06 0.24 -0.07 0.00 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