Gaussian 09 GINC-KIMIK2020 CBGUSER 000083755 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.0838 0 1 AuxInfo=1/0/N:8,9,10,11,7,5,4,6,1,2,3/E:(2,3,4)(9,10,11)/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;s5;s7;s1;s2;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25715.inp" -scrdir="/scratch/" chk=000083755.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 000083755 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 9 6 10 6 11 5 6 12 13 7 14 15 8 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.444 1.4231 1.4454 1.4216 1.4452 1.4215 1.5348 1.5529 1.097 1.097 1.531 1.0961 1.0963 1.5208 1.0965 1.0965 1.0944 1.0946 1.0946 1.0934 1.0935 1.0934 1.0932 1.093 1.0937 1.0938 1.0928 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 6 5 5 5 6 6 12 4 4 4 7 7 14 1 1 1 2 2 3 5 5 5 8 8 16 7 7 7 18 18 19 1 1 1 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 1 2 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 10 11 6 12 13 12 13 13 7 14 15 14 15 15 2 3 4 3 4 4 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 113.9845 116.2311 116.2184 113.5652 109.1924 109.2618 110.0655 109.793 104.5727 113.1567 109.7755 109.7303 108.8465 108.526 106.5851 111.836 111.7892 106.6545 106.6096 109.9337 110.0469 113.5353 109.3239 109.2936 108.7165 108.895 106.8603 110.3533 110.8614 110.8815 108.1789 108.175 108.2938 111.1255 108.015 111.1076 108.2315 109.9989 108.252 111.781 110.8596 107.8741 110.2731 108.2633 107.6339 107.8696 110.8967 111.7637 107.6486 108.2493 110.2574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 10 10 10 6 6 6 11 11 11 6 6 6 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 6 6 6 9 9 9 6 6 6 10 10 10 6 6 6 11 11 11 5 5 5 5 5 5 5 5 5 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 2 3 4 21 22 23 1 3 4 24 25 26 1 2 4 27 28 29 7 14 15 7 14 15 7 14 15 1 2 3 1 2 3 1 2 3 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 20 -59.7867 59.6734 179.999 -61.4456 179.9772 61.3853 -58.2752 179.2572 60.0026 48.9951 -74.4797 167.9064 58.3222 -179.1808 -59.9998 -168.1792 74.171 -49.2981 -176.958 61.2299 -55.5905 59.8009 -62.0112 -178.8316 -54.0184 -175.8305 67.3492 179.9966 58.5657 -58.5643 -57.2418 -178.6727 64.1973 57.3494 -64.0815 178.7885 178.638 57.0623 -59.5788 -59.0303 179.3939 62.7528 56.5943 -64.9814 178.3775 179.9394 60.106 -60.2193 -58.1464 -177.9798 61.6949 57.9345 -61.8989 177.7758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5006 LenP2D= 16986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.74D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00353 0.00491 0.00605 0.01118 0.01271 0.01335 0.01399 0.01463 0.01755 0.03483 0.03556 0.03740 0.04733 0.04792 0.04865 0.05538 0.05613 0.06793 0.07774 0.08305 0.08343 0.08418 0.09774 0.10031 0.10083 0.10678 0.10712 0.10727 0.11853 0.12216 0.12279 0.12617 0.14883 0.15520 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16024 0.16067 0.16297 0.16507 0.18863 0.20018 0.21730 0.21889 0.22105 0.23620 0.25735 0.25802 0.28893 0.29407 0.30052 0.30301 0.32230 0.33388 0.34026 0.34068 0.34098 0.34112 0.34154 0.34252 0.34290 0.34316 0.34383 0.34390 0.34424 0.34433 0.34442 0.34448 0.34480 0.34517 0.35664 0.38501 0.38964 0.40211 0.42229 0.42659 RFO step: Lambda=-5.52865230D-07. 1 2 3 0.00184338 0.00000132 0.00000000 0.00000077 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.76691 2.79283 2.74667 2.77721 2.74679 2.77719 2.91524 2.90834 2.08940 2.08948 2.91953 2.09331 2.09330 2.91725 2.09687 2.09684 2.08891 2.09038 2.09032 2.08716 2.08003 2.08725 2.09088 2.09333 2.08017 2.08015 2.09332 2.09095 1.98988 1.99635 1.99627 1.97265 1.92659 1.92655 1.89162 1.89122 1.85068 1.96049 1.91189 1.91142 1.91598 1.91634 1.84411 1.94361 1.94361 1.84523 1.75487 1.98972 1.98981 1.96694 1.90865 1.90865 1.91170 1.91187 1.85252 1.94677 1.93642 1.93627 1.88248 1.88254 1.87662 1.93721 1.83332 1.93733 1.93037 1.89571 1.92992 1.94639 1.94824 1.83347 1.90825 1.92142 1.90466 1.83346 1.94820 1.94658 1.90465 1.92140 1.90814 -0.96971 0.97365 -3.13957 -1.04985 -3.13662 1.06027 -1.07440 -3.13522 1.01157 0.85182 -1.28842 2.93283 1.07702 3.13784 -1.00900 -2.93432 1.28697 -0.85324 -3.13938 1.00976 -1.00520 1.02210 -1.11195 -3.12691 -1.01821 3.13092 1.11596 -3.14150 1.00095 -1.00072 -1.00020 -3.14094 1.14058 1.00072 -1.14002 3.14150 -3.14146 1.01108 -1.01059 -1.00973 -3.14038 1.12114 1.01034 -1.12031 3.14121 -3.14146 1.04254 -1.04228 -1.01253 -3.11172 1.08664 1.01268 -1.08651 3.11185 -0.00002 -0.00008 -0.00002 -0.00008 -0.00005 -0.00008 0.00007 0.00006 0.00005 0.00004 0.00008 0.00004 0.00004 0.00006 0.00007 0.00007 0.00010 0.00007 0.00007 0.00008 0.00011 0.00008 0.00010 0.00013 0.00009 0.00009 0.00013 0.00010 0.00010 0.00004 -0.00002 0.00004 0.00001 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00005 -0.00003 -0.00005 -0.00012 0.00005 0.00011 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00005 -0.00009 0.00000 0.00003 0.00002 0.00000 -0.00005 0.00003 -0.00005 -0.00004 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 -0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00016 -0.00038 0.00016 -0.00030 0.00014 -0.00031 0.00012 -0.00006 0.00003 0.00005 0.00014 0.00011 0.00007 0.00017 0.00014 0.00013 0.00015 0.00014 0.00014 0.00023 0.00013 0.00023 0.00030 0.00035 0.00010 0.00010 0.00036 0.00030 0.00038 0.00009 -0.00001 0.00009 0.00028 -0.00002 -0.00038 -0.00037 0.00041 -0.00006 0.00007 -0.00016 -0.00003 0.00021 -0.00004 0.00001 -0.00007 -0.00027 -0.00043 0.00037 0.00041 -0.00013 -0.00001 0.00001 0.00008 0.00004 0.00002 0.00019 -0.00013 -0.00011 0.00002 0.00005 -0.00003 0.00009 -0.00003 0.00010 0.00018 -0.00050 0.00020 0.00015 0.00020 0.00014 -0.00062 0.00004 0.00013 0.00015 0.00022 0.00014 0.00013 0.00004 -0.00064 0.00010 -0.00046 -0.00018 -0.00022 -0.00046 -0.00073 -0.00081 -0.00050 -0.00090 -0.00039 0.00016 -0.00018 0.00024 -0.00001 0.00036 -0.00048 -0.00084 -0.00027 0.00147 0.00150 0.00160 0.00169 0.00172 0.00182 0.00104 0.00107 0.00116 -0.00117 -0.00121 -0.00120 -0.00102 -0.00107 -0.00106 -0.00094 -0.00098 -0.00097 0.00035 0.00034 0.00032 0.00038 0.00037 0.00035 0.00044 0.00043 0.00041 -0.00014 -0.00021 -0.00002 -0.00018 -0.00025 -0.00006 -0.00009 -0.00016 0.00002 -0.00025 -0.00003 -0.00021 -0.00008 -0.00024 -0.00007 0.00008 0.00021 0.00010 0.00008 0.00012 0.00000 0.00002 0.00003 0.00006 0.00007 0.00011 0.00003 0.00005 0.00002 0.00018 0.00002 -0.00001 0.00002 0.00014 0.00015 0.00003 0.00000 0.00004 0.00006 0.00007 -0.00001 -0.00012 0.00006 0.00012 0.00011 -0.00017 0.00002 -0.00009 0.00013 0.00003 -0.00007 -0.00002 0.00018 -0.00015 0.00012 -0.00020 -0.00002 0.00005 0.00011 0.00004 0.00005 -0.00006 -0.00014 0.00000 -0.00004 0.00004 0.00002 -0.00001 -0.00002 0.00001 -0.00020 0.00007 -0.00007 -0.00004 0.00031 -0.00009 -0.00004 -0.00019 0.00010 0.00015 -0.00001 -0.00001 0.00012 -0.00020 -0.00012 0.00000 -0.00007 0.00026 -0.00086 -0.00108 -0.00103 0.00118 0.00128 0.00138 -0.00064 -0.00044 -0.00036 -0.00033 -0.00036 -0.00031 -0.00071 -0.00067 -0.00079 0.00134 0.00138 0.00127 -0.00088 -0.00087 -0.00087 -0.00096 -0.00095 -0.00094 -0.00071 -0.00070 -0.00069 0.00019 -0.00012 0.00012 0.00012 -0.00018 0.00005 0.00004 -0.00026 -0.00003 -0.00058 -0.00060 -0.00065 -0.00066 -0.00068 -0.00072 -0.00071 -0.00073 -0.00078 -0.00002 0.00000 -0.00005 0.00006 0.00008 0.00003 -0.00006 -0.00004 -0.00009 -0.00009 -0.00041 -0.00005 -0.00038 -0.00010 -0.00038 0.00020 0.00014 0.00013 0.00012 0.00026 0.00011 0.00009 0.00020 0.00020 0.00020 0.00026 0.00018 0.00019 0.00025 0.00031 0.00025 0.00029 0.00037 0.00025 0.00025 0.00039 0.00030 0.00042 0.00015 0.00006 0.00009 0.00016 0.00003 -0.00025 -0.00026 0.00023 -0.00004 -0.00002 -0.00002 0.00000 0.00014 -0.00006 0.00019 -0.00022 -0.00015 -0.00062 0.00035 0.00046 -0.00001 0.00002 0.00006 0.00002 -0.00010 0.00002 0.00015 -0.00009 -0.00008 0.00001 0.00003 -0.00002 -0.00011 0.00004 0.00003 0.00014 -0.00019 0.00011 0.00011 0.00001 0.00024 -0.00047 0.00002 0.00012 0.00027 0.00002 0.00002 0.00013 -0.00003 -0.00038 -0.00076 -0.00154 -0.00121 0.00096 0.00082 0.00065 -0.00145 -0.00093 -0.00126 -0.00072 -0.00020 -0.00049 -0.00047 -0.00068 -0.00043 0.00086 0.00054 0.00100 0.00059 0.00063 0.00072 0.00074 0.00078 0.00087 0.00033 0.00037 0.00047 -0.00098 -0.00133 -0.00109 -0.00090 -0.00125 -0.00101 -0.00089 -0.00124 -0.00100 -0.00023 -0.00026 -0.00033 -0.00028 -0.00031 -0.00038 -0.00027 -0.00030 -0.00037 -0.00015 -0.00020 -0.00007 -0.00012 -0.00017 -0.00004 -0.00015 -0.00020 -0.00007 2.76682 2.79242 2.74662 2.77683 2.74669 2.77680 2.91544 2.90848 2.08953 2.08960 2.91980 2.09342 2.09339 2.91745 2.09707 2.09703 2.08917 2.09055 2.09051 2.08741 2.08033 2.08750 2.09117 2.09371 2.08041 2.08040 2.09371 2.09124 1.99030 1.99650 1.99633 1.97274 1.92675 1.92658 1.89136 1.89096 1.85091 1.96046 1.91187 1.91139 1.91598 1.91648 1.84405 1.94380 1.94338 1.84508 1.75425 1.99007 1.99027 1.96693 1.90867 1.90871 1.91172 1.91177 1.85254 1.94692 1.93633 1.93619 1.88249 1.88257 1.87661 1.93709 1.83337 1.93735 1.93051 1.89551 1.93002 1.94650 1.94825 1.83372 1.90777 1.92144 1.90478 1.83374 1.94823 1.94660 1.90477 1.92137 1.90775 -0.97047 0.97211 -3.14078 -1.04889 -3.13580 1.06092 -1.07586 -3.13615 1.01030 0.85110 -1.28862 2.93234 1.07656 3.13716 -1.00943 -2.93346 1.28751 -0.85224 -3.13879 1.01038 -1.00448 1.02284 -1.11117 -3.12603 -1.01788 3.13129 1.11643 3.14070 0.99961 -1.00181 -1.00110 3.14100 1.13957 0.99982 -1.14126 3.14050 3.14150 1.01082 -1.01092 -1.01001 -3.14069 1.12076 1.01007 -1.12061 3.14084 3.14157 1.04233 -1.04236 -1.01265 -3.11189 1.08660 1.01253 -1.08671 3.11178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000045 0.007644 0.001844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.813614e-07 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 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 9 6 10 6 11 5 6 12 13 7 14 15 8 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4642 1.4779 1.4535 1.4696 1.4535 1.4696 1.5427 1.539 1.1057 1.1057 1.545 1.1077 1.1077 1.5437 1.1096 1.1096 1.1054 1.1062 1.1062 1.1045 1.1007 1.1045 1.1064 1.1077 1.1008 1.1008 1.1077 1.1065 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 6 5 5 5 6 6 12 4 4 4 7 7 14 1 1 1 2 2 3 5 5 5 8 8 16 7 7 7 18 18 19 1 1 1 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 1 2 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 10 11 6 12 13 12 13 13 7 14 15 14 15 15 2 3 4 3 4 4 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 114.0115 114.3823 114.3781 113.0248 110.3853 110.3831 108.3817 108.3589 106.036 112.328 109.5431 109.5162 109.7776 109.7981 105.6599 111.3608 111.3605 105.7237 100.5468 114.0026 114.0075 112.6974 109.3573 109.3574 109.5324 109.5422 106.1415 111.5416 110.9484 110.9403 107.8582 107.8618 107.5226 110.9938 105.0417 111.0006 110.6018 108.6159 110.576 111.5201 111.6257 105.0503 109.3344 110.0891 109.129 105.0498 111.6238 111.5307 109.1282 110.0881 109.3282 -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 = -0.0001|-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|-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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 9 9 9 6 6 6 10 10 10 6 6 6 11 11 11 6 6 6 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 6 6 6 9 9 9 6 6 6 10 10 10 6 6 6 11 11 11 5 5 5 5 5 5 5 5 5 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 2 3 4 21 22 23 1 3 4 24 25 26 1 2 4 27 28 29 7 14 15 7 14 15 7 14 15 1 2 3 1 2 3 1 2 3 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 -55.5601 55.786 -179.8841 -60.1519 -179.715 60.749 -61.5588 -179.6347 57.9584 48.8057 -73.821 168.0387 61.7089 179.785 -57.8116 -168.1243 73.7378 -48.8872 -179.8731 57.8547 -57.5938 58.5621 -63.7101 -179.1586 -58.3393 179.3885 63.94 180.0051 57.35 -57.3371 -57.3074 180.0375 65.3504 57.3367 -65.3183 179.9945 180.0076 57.9304 -57.9026 -57.8532 -179.9304 64.2366 57.8882 -64.189 179.978 180.0077 59.733 -59.7185 -58.0139 -178.2886 62.2599 58.0222 -62.2525 -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 = -0.0001|-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|-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|-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 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:8,9,10,11,7,5,4,6,1,2,3/E:(2,3,4)(9,10,11)/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;s5;s7;s1;s2;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.393120 0.000000 2.392288 2.317744 0.000000 2.404590 2.455838 2.457369 0.000000 3.800503 2.983858 2.985928 1.534809 0.000000 1.444023 1.445394 1.445188 1.552899 2.583190 0.000000 4.962109 4.380941 4.422584 2.558822 1.530971 3.951446 0.000000 6.303177 5.338753 5.387915 3.922629 2.552687 5.134709 1.520814 0.000000 1.423092 2.879086 2.877066 3.723119 4.976584 2.404380 6.265620 7.523835 0.000000 2.905432 1.421553 3.641402 2.944856 3.540814 2.434401 4.631330 5.625645 3.449885 0.000000 2.904533 3.641323 1.421529 2.946665 3.543146 2.434037 4.711942 5.721286 3.447454 4.849001 0.000000 2.631189 3.402008 2.750634 1.096956 2.160070 2.187168 2.797320 4.220158 3.982795 3.941672 2.673397 0.000000 2.627897 2.743780 3.400878 1.097018 2.161007 2.183728 2.754035 4.178115 3.978928 2.665258 3.942798 1.735604 0.000000 4.131173 3.364721 2.672415 2.166863 1.096056 2.838976 2.151588 2.782663 5.169011 4.247409 3.047455 2.504016 3.067351 0.000000 4.104249 2.621919 3.291205 2.166480 1.096315 2.794688 2.147643 2.758955 5.126799 3.041019 4.185487 3.067338 2.540213 1.757619 0.000000 5.051371 4.510415 4.986767 2.776880 2.158067 4.214076 1.096521 2.141368 6.391016 4.417993 5.382348 3.113708 2.519197 3.057156 2.503747 0.000000 5.095342 4.987732 4.609440 2.796008 2.157699 4.257970 1.096549 2.143684 6.444591 5.332916 4.564041 2.586532 3.073899 2.492923 3.054081 1.761323 0.000000 7.119204 6.308030 6.369107 4.715540 3.495392 6.050061 2.160668 1.094440 8.403361 6.472548 6.594896 4.883868 4.830024 3.779087 3.761131 2.466606 2.467999 0.000000 6.553553 5.603534 5.268556 4.252302 2.818763 5.314043 2.167150 1.094568 7.699734 6.132984 5.475027 4.446995 4.747713 2.602988 3.117818 3.060482 2.501244 1.772952 0.000000 6.518457 5.180616 5.604638 4.239197 2.819946 5.278675 2.167411 1.094580 7.654148 5.350472 6.178772 4.774320 4.405255 3.152807 2.578704 2.497515 3.062295 1.772917 1.774352 0.000000 2.083836 3.286254 2.575464 4.094152 5.196535 2.697119 6.559246 7.732226 1.093415 4.180860 2.961587 4.246725 4.594418 5.156732 5.403794 6.853982 6.677487 8.656587 7.754000 7.907446 0.000000 2.045335 3.861372 3.859855 4.448638 5.828144 3.328684 7.004075 8.345325 1.093478 4.190267 4.188541 4.554844 4.551237 6.078898 6.046276 7.042516 7.093912 9.162376 8.569165 8.525491 1.771826 0.000000 2.083583 2.576901 3.282910 4.093593 5.195767 2.696371 6.538165 7.706319 1.093370 2.964497 4.177517 4.597329 4.241639 5.460935 5.112896 6.594678 6.885070 8.622633 7.933793 7.681067 1.791297 1.772019 0.000000 2.541056 2.090257 3.988030 3.216382 4.177717 2.658156 5.182569 6.345184 3.006815 1.093197 5.032892 4.030971 2.755367 4.912011 3.892954 4.872752 5.737894 7.122426 6.889862 6.181937 3.938558 3.508824 2.567644 0.000000 3.469042 2.078916 4.068800 2.740456 3.072977 2.831252 3.889202 4.835451 4.305061 1.092972 5.175327 3.769969 2.247032 3.965675 2.517269 3.521774 4.679224 5.599279 5.479453 4.523540 5.024232 5.010873 3.973246 1.793788 0.000000 3.809611 2.042432 4.353348 3.972871 4.360814 3.338463 5.448650 6.262706 4.053552 1.093747 5.667314 4.997870 3.726285 5.000018 3.659623 5.225637 6.246706 7.126307 6.759094 5.821606 4.733066 4.784781 3.312229 1.772223 1.764978 0.000000 3.810448 4.353590 2.042357 3.973815 4.361189 3.338506 5.536334 6.372563 4.053624 5.667693 1.093752 3.733500 4.998289 3.669828 4.924503 6.301694 5.383929 7.269232 5.966514 6.812521 3.312250 4.785948 4.731574 5.907016 6.063438 6.377462 0.000000 3.465131 4.067395 2.079238 2.739866 3.075079 2.828898 3.992090 4.956146 4.300646 5.173489 1.092830 2.250608 3.770063 2.490654 3.915946 4.761439 3.688206 5.752344 4.660636 5.555002 3.969047 5.006527 5.019609 5.427405 5.275330 6.062308 1.765032 0.000000 2.541487 3.989087 2.090082 3.221367 4.182630 2.659503 5.260084 6.435431 3.003408 5.034442 1.093267 2.767509 4.035470 3.893698 4.864921 5.786810 5.014982 7.240049 6.297963 6.932348 2.561835 3.506217 3.934575 4.978892 5.432158 5.907089 1.772128 1.793558 0.000000 1.6322523 0.6225364 0.5157161 -9.93274 -9.92594 -9.88872 -9.88242 -9.87977 -9.87295 -1.00516 -0.93299 -0.92523 -0.72553 -0.68942 -0.65285 -0.62906 -0.61378 -0.57305 -0.51860 -0.50848 -0.46786 -0.46685 -0.43565 -0.42637 -0.40344 -0.39090 -0.38393 -0.37826 -0.37698 -0.37006 -0.35956 -0.35316 -0.33372 -0.30639 -0.30563 -0.28763 -0.28449 -0.28297 -0.27219 -0.24111 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H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 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0.93490 0.20041 0.09012 0.19194 0.51712 0.25172 0.51699 0.25419 0.51747 0.27365 0.51679 0.27290 0.51976 0.28657 0.51977 0.28513 0.51589 0.26684 0.51528 0.27129 0.51527 0.27137 0.51770 0.24985 0.51792 0.25417 0.51770 0.24977 0.51678 0.25125 0.52077 0.26378 0.51682 0.24639 0.51680 0.24647 0.52085 0.26417 0.51681 0.25120 0.0885 0.0068 1.6659 1.6683 -64.3916 -59.4766 -76.4054 -0.0846 0.5691 -0.0670 2.3663 7.2813 -9.6476 -0.0846 0.5691 -0.0670 45.8740 -0.0989 -1.5660 13.9641 0.0128 3.3879 -0.9341 0.0170 -5.1539 0.1019 -2079.1412 -653.7348 -268.7974 0.9571 -1.5529 -0.7848 -0.1697 -2.7892 -0.2744 -467.0835 -407.2546 -159.0053 0.7055 -6.4628 0.0244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:8,9,10,11,7,5,4,6,1,2,3/E:(2,3,4)(9,10,11)/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;s5;s7;s1;s2;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409719 0.000000 2.409768 2.235794 0.000000 2.394532 2.510192 2.510315 0.000000 3.801552 3.036042 3.036052 1.542678 0.000000 1.464185 1.453475 1.453539 1.539026 2.570158 0.000000 4.957588 4.474037 4.475674 2.564693 1.544951 3.944437 0.000000 6.319111 5.439262 5.440489 3.945155 2.571106 5.141194 1.543741 0.000000 1.477904 2.884760 2.886851 3.765717 5.026771 2.467616 6.317026 7.593077 0.000000 2.939174 1.469634 3.615321 2.997884 3.583282 2.456839 4.729725 5.732782 3.479814 0.000000 2.940576 3.615275 1.469623 2.996588 3.580716 2.456826 4.730240 5.732136 3.486010 4.879955 0.000000 2.590114 3.434447 2.801369 1.105664 2.188752 2.159701 2.809887 4.249712 3.992331 3.996133 2.709952 0.000000 2.590023 2.800664 3.434385 1.105706 2.188756 2.159434 2.808123 4.248608 3.990935 2.710566 3.995343 1.766496 0.000000 4.120390 3.347231 2.692816 2.179497 1.107730 2.801558 2.184514 2.804018 5.192845 4.244598 3.061119 2.547158 3.100043 0.000000 4.118787 2.690085 3.343334 2.179149 1.107728 2.799102 2.184778 2.804614 5.189579 3.063626 4.239050 3.099759 2.548275 1.765378 0.000000 5.060024 4.644896 5.055933 2.791067 2.180496 4.228074 1.109616 2.181697 6.460527 4.553094 5.422824 3.129261 2.577658 3.098069 2.542985 0.000000 5.060690 5.055543 4.649019 2.790841 2.180484 4.229238 1.109598 2.181811 6.462544 5.422157 4.556555 2.579368 3.126127 2.542993 3.098239 1.773991 0.000000 7.157490 6.438963 6.440866 4.762983 3.535610 6.079008 2.204131 1.105403 8.495270 6.618845 6.619669 4.937121 4.935395 3.821772 3.822249 2.529204 2.529399 0.000000 6.554486 5.663145 5.299903 4.269240 2.835934 5.302075 2.197234 1.106180 7.745900 6.207952 5.459825 4.473405 4.812285 2.616522 3.162320 3.107678 2.548078 1.787598 0.000000 6.553642 5.297267 5.661959 4.269096 2.835683 5.300822 2.197110 1.106152 7.743869 5.460345 6.204977 4.813139 4.473126 3.161379 2.616903 2.547851 3.107657 1.787617 1.784381 0.000000 2.138615 3.256972 2.574031 4.136074 5.241859 2.752689 6.601503 7.786096 1.104477 4.193356 2.984956 4.257359 4.611833 5.171952 5.464797 6.916730 6.686058 8.729674 7.782013 7.981890 0.000000 2.059149 3.871342 3.869658 4.451833 5.845223 3.365834 7.011561 8.376636 1.100703 4.218964 4.218220 4.518661 4.519705 6.081064 6.080062 7.062268 7.062436 9.213620 8.582706 8.582227 1.812997 0.000000 2.138735 2.577339 3.268431 4.137430 5.245208 2.757352 6.602173 7.788228 1.104524 2.976791 4.206741 4.614086 4.253866 5.474552 5.172177 6.681876 6.919163 8.730440 7.988340 7.782161 1.794072 1.812753 0.000000 2.562651 2.139399 3.972746 3.226531 4.184378 2.673090 5.226155 6.406918 3.044729 1.106448 5.068255 4.041446 2.734796 4.894424 3.885079 4.939501 5.770427 7.220755 6.930097 6.250679 3.969970 3.539926 2.603750 0.000000 3.525883 2.141700 4.074023 2.817742 3.117741 2.862398 4.005363 4.944423 4.366774 1.107745 5.237847 3.867204 2.337742 3.971635 2.506434 3.679622 4.803653 5.754152 5.558635 4.615675 5.069228 5.065518 4.010951 1.806354 0.000000 3.822872 2.052238 4.277702 4.030694 4.420998 3.344302 5.586434 6.416002 4.035128 1.100777 5.653342 5.050999 3.792093 4.993221 3.713019 5.416959 6.367105 7.325031 6.864211 5.987626 4.684695 4.781939 3.269697 1.809039 1.799439 0.000000 3.824377 4.277964 2.052215 4.029500 4.418362 3.344435 5.586986 6.415248 4.042197 5.653534 1.100768 3.791499 5.050247 3.710608 4.987072 6.367604 5.420923 7.325957 5.987173 6.860613 3.278319 4.781219 4.701189 5.904341 6.089302 6.301218 0.000000 3.526937 4.072668 2.141663 2.815517 3.113460 2.861671 4.005245 4.942712 4.372053 5.236991 1.107739 2.337007 3.865510 2.500542 3.964818 4.804296 3.683136 5.754446 4.613435 5.554514 4.018736 5.064891 5.080108 5.493448 5.369613 6.088225 1.799418 0.000000 2.565129 3.973850 2.139545 3.225428 4.182113 2.673770 5.226355 6.406023 3.053135 5.069052 1.106481 2.733435 4.041176 3.882374 4.890159 5.771420 4.941631 7.221123 6.249377 6.927653 2.618467 3.540004 3.983091 5.013773 5.494699 5.905064 1.809048 1.806307 0.000000 1.6045917 0.6091314 0.5100944 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4987 LenP2D= 16916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.80D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -540.296985176576 -540.376483500155 -0.079498323579 -540.570693829427 -0.194210329272 -540.575773518346 -0.005079688920 -540.579030808453 -0.003257290107 -540.579244272193 -0.000213463740 -540.579252644491 -0.000008372298 -540.579254267122 -0.000001622631 -540.579461467382 -0.000207200260 -540.579461625860 -0.000000158478 -540.579461614493 0.000000011367 -540.579461640750 -0.000000026257 -540.579461641957 -0.000000001207 -540.579461641987 -0.000000000030 -540.579461641983 0.000000000003 -540.579461642 15 5.385137534986e+02 -2.686147754096e+03 8.957259737246e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.48193613e-02 2.66969060e-03 6.55416246e-01 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 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018683810 -0.000278281 0.016154126 0.011850133 -0.029328832 -0.027521068 0.010280627 0.029578500 -0.027751919 0.001046341 -0.000078065 0.003692146 0.001305490 0.000885470 -0.000884188 -0.030947347 -0.000848853 0.018126168 0.004505818 -0.000368615 0.003724593 -0.002163573 -0.000301576 -0.001280765 0.023192991 0.000453237 -0.005018673 -0.000620033 0.013910203 0.006704071 0.000133873 -0.013802213 0.006770538 0.002852444 -0.005652764 0.002651471 0.002348012 0.005855479 0.002486538 0.001229832 -0.005185499 -0.005728228 0.001775420 0.004638446 -0.005930465 0.000781112 0.006099558 0.006301790 0.000176956 -0.005658683 0.006679826 -0.007141853 0.000194017 0.002349368 -0.001221111 -0.005399100 -0.005136213 -0.000867128 0.005189476 -0.005337378 0.002309522 -0.004710463 -0.007680379 0.001076377 0.000063120 0.007076135 0.002155315 0.004804216 -0.007695921 0.003689884 0.001387129 0.009193583 -0.008437523 0.003821437 0.006099949 0.002008023 0.000909301 -0.006682864 0.001964244 -0.000851694 -0.006687003 -0.008365076 -0.004067485 0.006152571 0.003765040 -0.001257464 0.009172190 0.030947347 0.009475962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -540.589452279961 -540.589578157942 -0.000125877982 -540.589577052939 0.000001105003 -540.589926919207 -0.000349866268 -540.589927132393 -0.000000213186 -540.589927110645 0.000000021748 -540.589927152215 -0.000000041570 -540.589927153326 -0.000000001111 -540.589927153442 -0.000000000116 -540.589927153447 -0.000000000005 -540.589927153460 -0.000000000013 -540.589927153 11 5.379274095157e+02 -2.672280907894e+03 8.892933640601e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 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 V V V V V V V V V V V -18.765318 -18.764592 -18.764578 -10.038520 -9.935281 -9.935236 -9.928287 -9.894668 -9.889139 -9.886003 -9.878513 -0.989298 -0.911941 -0.904660 -0.722132 -0.680373 -0.648804 -0.622653 -0.607482 -0.572879 -0.517321 -0.502703 -0.456733 -0.455538 -0.429147 -0.417384 -0.395591 -0.384594 -0.377384 -0.374766 -0.367242 -0.356807 -0.355734 -0.352461 -0.334566 -0.308162 -0.308062 -0.287333 -0.285754 -0.284768 -0.273583 -0.246703 -0.222815 -0.215889 -0.212434 0.047423 0.062164 0.073961 0.080939 0.095157 0.101305 0.108647 0.118045 0.121441 0.132373 0.143955 0.151779 0.153040 0.164907 0.165570 0.171529 0.171771 0.181521 0.183216 0.189884 0.193095 0.195373 0.205759 0.213304 0.224369 0.225529 0.228138 0.254419 0.269159 0.278592 0.279468 0.291635 0.297956 0.312970 0.317550 0.320762 0.322620 0.334698 0.339393 0.348760 0.350472 0.380915 0.398542 0.430177 0.445160 0.445704 0.485695 0.502877 0.512974 0.525516 0.541039 0.596083 0.688874 0.728573 0.750047 0.752178 0.831346 0.855020 0.863183 0.881819 0.898579 0.933478 0.936376 0.955278 0.964476 0.988047 1.024645 1.034938 1.060012 1.061687 1.076557 1.082789 1.091562 1.102563 1.111896 1.125415 1.141210 1.163850 1.165778 1.193129 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2.256988 2.082642 2.041525 1.586749 2.702400 1.993711 1.914466 2.260271 1.601254 1.805752 2.400397 2.388831 2.699614 2.444151 2.739876 3.015770 2.918670 2.983785 2.946366 2.832164 2.907346 3.067362 2.938365 2.907353 2.528806 2.945292 2.537892 2.649850 2.639919 2.649969 2.771923 2.609996 2.648264 2.585257 2.581464 2.627323 2.629690 2.736351 2.921632 2.647752 2.798736 2.963247 3.095786 2.813037 2.886614 5.412952 5.432222 5.299526 57.397275 57.393674 57.392225 57.406028 57.402167 57.401898 57.385766 57.374387 105.843802 105.838861 105.847508 5.379274095157D+02 PT899.500S 2017-06-15T04:04:14.000+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 24 25 26 27 28 29 O O O C C C C C C C C H H H H H H H H H H H H H H H H H H -0.260016 -0.236403 -0.236915 -0.524510 -0.329382 0.320490 -0.348175 -0.697563 -0.547790 -0.556472 -0.556051 0.231158 0.228818 0.208880 0.210307 0.193676 0.195106 0.217271 0.213427 0.213353 0.232454 0.227910 0.232532 0.231969 0.215444 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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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13241 0.85929 0.94327 0.92151 0.94282 1.33075 1.13462 0.14745 0.48875 0.38873 1.13240 0.85930 0.94676 0.91331 1.34555 0.93485 1.13079 0.48487 0.13423 0.37052 1.13240 0.85930 0.94677 0.91324 1.34521 0.93456 1.13139 0.48492 0.13376 0.37094 1.17424 0.81417 0.72350 0.63850 0.85407 0.93432 0.89375 0.04854 0.24513 0.16915 1.17429 0.81426 0.72301 0.61152 0.84746 0.92826 0.88324 0.02689 0.20322 0.11090 1.17474 0.81385 0.77169 0.41035 0.85984 0.74955 0.75708 0.03602 -0.00473 0.11736 1.17431 0.81429 0.72413 0.60670 0.85454 0.91507 0.88010 0.04480 0.18831 0.13839 1.17426 0.81436 0.72477 0.68518 0.88454 0.91753 0.89764 0.16905 0.23552 0.19287 1.17435 0.81426 0.74596 0.67865 0.71989 0.97062 0.94092 0.08619 0.21591 0.17712 1.17435 0.81433 0.74516 0.68207 0.96110 0.74028 0.93407 0.20343 0.09298 0.19795 1.17435 0.81433 0.74516 0.68202 0.96150 0.74205 0.93189 0.20371 0.09383 0.19672 0.51255 0.25797 0.51253 0.25813 0.51235 0.28089 0.51232 0.28067 0.51432 0.29395 0.51432 0.29392 0.51150 0.27334 0.51080 0.27707 0.51081 0.27703 0.51212 0.25339 0.51437 0.26276 0.51223 0.25374 0.51079 0.25645 0.51427 0.27266 0.51365 0.25044 0.51366 0.25047 0.51428 0.27270 0.51077 0.25643 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 24 25 26 27 28 29 O O O C C C C C C C C H H H H H H H H H H H H H H H H H H -0.289606 -0.252591 -0.252499 -0.495363 -0.323056 0.314253 -0.340629 -0.695739 -0.523876 -0.545720 -0.545560 0.229471 0.229337 0.206761 0.207016 0.191737 0.191757 0.215159 0.212136 0.212164 0.234494 0.222875 0.234036 0.232766 0.213074 0.235912 0.235877 0.213020 0.232793 0.00000 -2.71405501e-02 4.55023809e-03 6.45043680e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0690 0.0116 1.6395 1.6410 -64.5932 -59.4034 -76.3088 -0.0314 0.6443 -0.0864 2.1753 7.3651 -9.5404 -0.0314 0.6443 -0.0864 45.8663 -0.1474 -2.1146 14.5788 0.0425 2.5891 -0.6869 -0.1520 -5.9251 -0.0074 -2111.3755 -660.9212 -284.2022 -6.4959 5.9503 -7.2949 0.7416 2.0038 1.0062 -473.8207 -414.0568 -159.4387 0.5024 -6.8062 -2.4134 0 -540.5899272 2.776E-9 5.897E-5 1.6172697,5.4757569,-7.0930267,-0.0233287,0.4790214,-0.0642219 C01 [X(C8H18O3)] -0.0271406 0.0045502 0.6450437 @ 0.000070900 -0.000000251 -0.000107217 0.000020756 -0.000016279 -0.000009914 0.000026099 0.000033960 0.000005128 -0.000031062 -0.000008026 0.000063670 -0.000011180 0.000037298 -0.000029367 -0.000043565 -0.000015128 0.000102194 0.000009848 0.000003744 -0.000023550 0.000014663 -0.000002319 0.000004444 -0.000095775 -0.000021074 0.000106260 0.000055911 -0.000149819 -0.000156157 0.000069785 0.000149701 -0.000143359 0.000023264 -0.000058985 0.000006682 0.000016475 0.000041036 0.000011652 0.000004915 -0.000023475 -0.000030646 0.000020943 0.000025201 -0.000034005 -0.000004087 0.000058606 0.000041215 -0.000018281 -0.000061230 0.000033988 -0.000090775 0.000000283 0.000031222 0.000007903 -0.000049024 -0.000050767 0.000009533 0.000060673 -0.000050260 -0.000019102 -0.000059293 -0.000061184 0.000053292 -0.000009195 0.000110641 0.000003856 0.000059929 -0.000045763 0.000020232 0.000007853 0.000110941 -0.000109692 0.000018600 0.000066946 0.000039318 0.000056722 -0.000052723 0.000045851 -0.000059629 -0.000053095 -0.000121154 -0.000018217 0.000053803 0.000031127 -0.000001661 0.000099224 144.0838 AuxInfo=1/0/N:8,9,10,11,7,5,4,6,1,2,3/E:(2,3,4)(9,10,11)/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;s5;s7;s1;s2;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000083755 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:8,9,10,11,7,5,4,6,1,2,3/E:(2,3,4)(9,10,11)/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;s5;s7;s1;s2;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26228.inp" -scrdir="/scratch/" chk=000083755-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 000083755 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000162 0.000059 0.014394 0.003370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.364765e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 704.4702166834 146 336 146 45 45 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 29 29 29 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 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:8,9,10,11,7,5,4,6,1,2,3/E:(2,3,4)(9,10,11)/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;s5;s7;s1;s2;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409718 0.000000 2.409768 2.235794 0.000000 2.394532 2.510193 2.510315 0.000000 3.801551 3.036042 3.036051 1.542678 0.000000 1.464184 1.453475 1.453539 1.539026 2.570158 0.000000 4.957587 4.474037 4.475674 2.564693 1.544952 3.944438 0.000000 6.319110 5.439262 5.440489 3.945156 2.571106 5.141194 1.543741 0.000000 1.477904 2.884760 2.886850 3.765716 5.026770 2.467615 6.317026 7.593076 0.000000 2.939174 1.469634 3.615322 2.997884 3.583282 2.456839 4.729725 5.732782 3.479815 0.000000 2.940575 3.615274 1.469623 2.996588 3.580715 2.456825 4.730241 5.732136 3.486010 4.879955 0.000000 2.590114 3.434447 2.801370 1.105663 2.188751 2.159701 2.809887 4.249712 3.992331 3.996133 2.709953 0.000000 2.590023 2.800664 3.434385 1.105706 2.188755 2.159434 2.808123 4.248608 3.990935 2.710566 3.995343 1.766496 0.000000 4.120389 3.347231 2.692817 2.179497 1.107730 2.801558 2.184515 2.804019 5.192845 4.244598 3.061119 2.547158 3.100042 0.000000 4.118787 2.690085 3.343334 2.179150 1.107728 2.799103 2.184777 2.804613 5.189579 3.063627 4.239050 3.099759 2.548275 1.765378 0.000000 5.060024 4.644896 5.055933 2.791066 2.180496 4.228074 1.109615 2.181697 6.460526 4.553094 5.422824 3.129260 2.577657 3.098069 2.542984 0.000000 5.060689 5.055543 4.649019 2.790840 2.180484 4.229238 1.109598 2.181811 6.462544 5.422157 4.556555 2.579367 3.126127 2.542993 3.098238 1.773991 0.000000 7.157490 6.438963 6.440867 4.762984 3.535611 6.079008 2.204132 1.105404 8.495270 6.618845 6.619670 4.937121 4.935395 3.821772 3.822249 2.529204 2.529400 0.000000 6.554485 5.663145 5.299903 4.269239 2.835934 5.302075 2.197234 1.106180 7.745899 6.207952 5.459824 4.473404 4.812284 2.616522 3.162320 3.107678 2.548078 1.787599 0.000000 6.553642 5.297267 5.661959 4.269096 2.835683 5.300822 2.197109 1.106151 7.743869 5.460345 6.204977 4.813139 4.473125 3.161379 2.616903 2.547851 3.107657 1.787618 1.784381 0.000000 2.138615 3.256972 2.574031 4.136075 5.241859 2.752689 6.601503 7.786097 1.104477 4.193356 2.984956 4.257360 4.611833 5.171953 5.464797 6.916730 6.686059 8.729675 7.782012 7.981890 0.000000 2.059150 3.871342 3.869657 4.451833 5.845223 3.365833 7.011561 8.376636 1.100703 4.218965 4.218220 4.518661 4.519705 6.081064 6.080063 7.062268 7.062436 9.213621 8.582706 8.582227 1.812996 0.000000 2.138736 2.577338 3.268431 4.137431 5.245208 2.757352 6.602173 7.788228 1.104525 2.976792 4.206742 4.614087 4.253867 5.474552 5.172177 6.681876 6.919163 8.730440 7.988340 7.782161 1.794073 1.812753 0.000000 2.562650 2.139399 3.972746 3.226532 4.184378 2.673090 5.226155 6.406918 3.044728 1.106448 5.068255 4.041446 2.734796 4.894424 3.885080 4.939501 5.770427 7.220756 6.930097 6.250679 3.969970 3.539926 2.603750 0.000000 3.525882 2.141701 4.074023 2.817742 3.117741 2.862399 4.005363 4.944423 4.366773 1.107745 5.237847 3.867203 2.337741 3.971635 2.506435 3.679622 4.803653 5.754152 5.558635 4.615675 5.069228 5.065518 4.010951 1.806354 0.000000 3.822871 2.052237 4.277702 4.030694 4.420997 3.344302 5.586434 6.416001 4.035129 1.100776 5.653342 5.050998 3.792092 4.993221 3.713019 5.416959 6.367104 7.325031 6.864210 5.987626 4.684695 4.781939 3.269696 1.809039 1.799439 0.000000 3.824377 4.277964 2.052215 4.029500 4.418361 3.344434 5.586986 6.415247 4.042197 5.653534 1.100768 3.791500 5.050247 3.710608 4.987071 6.367603 5.420922 7.325957 5.987172 6.860612 3.278320 4.781219 4.701189 5.904341 6.089302 6.301218 0.000000 3.526937 4.072668 2.141664 2.815518 3.113461 2.861672 4.005246 4.942713 4.372053 5.236992 1.107739 2.337007 3.865510 2.500543 3.964819 4.804296 3.683136 5.754447 4.613435 5.554514 4.018736 5.064891 5.080108 5.493448 5.369613 6.088225 1.799418 0.000000 2.565129 3.973850 2.139545 3.225428 4.182113 2.673769 5.226356 6.406023 3.053134 5.069052 1.106480 2.733436 4.041176 3.882374 4.890159 5.771420 4.941631 7.221123 6.249376 6.927652 2.618467 3.540004 3.983091 5.013772 5.494699 5.905064 1.809048 1.806306 0.000000 C8H18O3 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 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:8,9,10,11,7,5,4,6,1,2,3/E:(2,3,4)(9,10,11)/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;s5;s7;s1;s2;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6045917 0.6091315 0.5100944 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= 5253 NPrTT= 25936 LenC2= 4987 LenP2D= 16916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.80D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -540.326520567654 -540.397600292997 -0.071079725342 -540.579292003116 -0.181691710119 -540.585123164461 -0.005831161345 -540.589252123743 -0.004128959282 -540.589561185506 -0.000309061763 -540.589573765056 -0.000012579550 -540.589575788511 -0.000002023455 -540.589928307836 -0.000352519326 -540.589928512768 -0.000000204931 -540.589928499225 0.000000013542 -540.589928536146 -0.000000036920 -540.589928538121 -0.000000001975 -540.589928538155 -0.000000000034 -540.589928538161 -0.000000000006 -540.589928538 15 5.379274077059e+02 -2.672280916833e+03 8.892933639052e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179159. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.05D-15 1.11D-09 XBig12= 8.22D+01 2.60D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.05D-15 1.11D-09 XBig12= 2.18D+01 7.63D-01. 87 vectors produced by pass 2 Test12= 5.05D-15 1.11D-09 XBig12= 4.95D-02 3.51D-02. 87 vectors produced by pass 3 Test12= 5.05D-15 1.11D-09 XBig12= 9.08D-06 3.12D-04. 39 vectors produced by pass 4 Test12= 5.05D-15 1.11D-09 XBig12= 3.98D-10 2.17D-06. 3 vectors produced by pass 5 Test12= 5.05D-15 1.11D-09 XBig12= 1.65D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 390 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.898 0.010 100.177 -2.042 0.003 81.620 144.354 0.030 153.793 -1.625 0.007 143.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1107.700S 2017-06-15T04:08:58.000+02:00 -18.76532 -18.76459 -18.76458 -10.03852 -9.93528 -9.93524 -9.92829 -9.89467 -9.88914 -9.88600 -9.87851 -0.98930 -0.91194 -0.90466 -0.72213 -0.68037 -0.64880 -0.62265 -0.60748 -0.57288 -0.51732 -0.50270 -0.45673 -0.45554 -0.42915 -0.41738 -0.39559 -0.38459 -0.37738 -0.37477 -0.36724 -0.35681 -0.35573 -0.35246 -0.33457 -0.30816 -0.30806 -0.28733 -0.28575 -0.28477 -0.27358 -0.24670 -0.22282 -0.21589 -0.21243 0.04742 0.06216 0.07396 0.08094 0.09516 0.10130 0.10865 0.11804 0.12144 0.13237 0.14396 0.15178 0.15304 0.16491 0.16557 0.17153 0.17177 0.18152 0.18322 0.18988 0.19309 0.19537 0.20576 0.21330 0.22437 0.22553 0.22814 0.25442 0.26916 0.27859 0.27947 0.29164 0.29796 0.31297 0.31755 0.32076 0.32262 0.33470 0.33939 0.34876 0.35047 0.38092 0.39854 0.43018 0.44516 0.44570 0.48570 0.50288 0.51297 0.52552 0.54104 0.59608 0.68887 0.72857 0.75005 0.75218 0.83135 0.85502 0.86318 0.88182 0.89858 0.93348 0.93638 0.95528 0.96448 0.98805 1.02464 1.03494 1.06001 1.06169 1.07656 1.08279 1.09156 1.10256 1.11190 1.12542 1.14121 1.16385 1.16578 1.19313 1.21058 1.21561 1.22765 1.24763 1.34856 1.35452 1.46089 1.70097 1.76186 1.85657 22.42050 22.51934 22.54597 22.54812 22.58162 22.62200 22.66021 22.68132 41.55721 41.57722 41.60146 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 24 25 26 27 28 29 O O O C C C C C C C C H H H H H H H H H H H H H H H H H H -0.289607 -0.252580 -0.252512 -0.495373 -0.323051 0.314255 -0.340630 -0.695739 -0.523873 -0.545735 -0.545544 0.229473 0.229340 0.206763 0.207014 0.191736 0.191759 0.215159 0.212136 0.212165 0.234491 0.222874 0.234036 0.232770 0.213077 0.235917 0.235872 0.213017 0.232789 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 C C C C C C C C -0.289607 -0.252580 -0.252512 -0.036560 0.090725 0.314255 0.042865 -0.056278 0.167529 0.136029 0.136133 0.00000 2.66232440e-02 -1.34736560e-03 6.45079982e-01 1.11898220e+02 1.02461275e-02 1.00176946e+02 -2.04197779e+00 3.44750050e-03 8.16198275e+01 -70.9001 -0.0009 -0.0008 -0.0005 11.9227 15.6604 23.6016 51.5686 70.7376 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -70.6449 51.5639 70.5343 95.3186 130.7747 131.5782 149.1367 154.9147 171.6055 212.1351 215.6746 222.6476 260.9359 287.0930 325.8107 331.9335 369.0975 433.7916 467.6515 555.4545 617.1119 727.3735 735.5014 784.5988 862.3434 867.3108 923.6098 946.5202 972.6516 999.5967 1028.3236 1038.3401 1082.3473 1114.3308 1114.5770 1117.1323 1119.0577 1129.0013 1144.3998 1157.9271 1174.4251 1203.1564 1220.6363 1270.2828 1281.7050 1293.4214 1339.3464 1365.9352 1391.6500 1419.1622 1430.0186 1434.6522 1446.0245 1457.7200 1464.9948 1468.3058 1473.0478 1476.2548 1480.1680 1482.3497 1487.7510 1489.8193 1501.2508 2961.1745 2962.4729 2963.2806 2975.3201 2985.8038 2991.3677 3004.6477 3013.2152 3039.7051 3048.4310 3050.0589 3066.2356 3073.8822 3074.0460 3078.8366 3113.0115 3113.1723 3121.7524 1.0554 2.5107 1.7169 3.4594 2.6678 2.5758 2.4290 1.4626 1.4630 1.7221 2.0339 1.1053 3.4944 3.5837 3.5989 2.7121 3.6046 4.1471 3.6116 4.2108 5.0748 4.6311 1.0816 1.3934 1.8570 3.0456 2.4814 1.7969 7.9738 2.7134 5.5273 5.1064 2.4189 1.4916 1.2588 2.3595 1.2544 1.3915 1.4216 1.4470 1.9818 3.2310 1.4544 1.3235 1.1694 1.0815 1.4785 1.6192 1.2228 1.1257 1.1300 1.1375 1.0558 1.0628 1.0592 1.0635 1.0565 1.0420 1.0638 1.0492 1.0606 1.0733 1.0737 1.0327 1.0591 1.0328 1.0362 1.0297 1.0600 1.0997 1.0600 1.1009 1.1019 1.1020 1.1017 1.1007 1.0997 1.1034 1.1004 1.1003 1.1036 0.0031 0.0039 0.0050 0.0185 0.0269 0.0263 0.0318 0.0207 0.0254 0.0457 0.0557 0.0323 0.1402 0.1740 0.2251 0.1761 0.2893 0.4598 0.4654 0.7654 1.1387 1.4436 0.3447 0.5054 0.8136 1.3498 1.2472 0.9485 4.4445 1.5974 3.4437 3.2438 1.6696 1.0912 0.9213 1.7349 0.9255 1.0450 1.0969 1.1431 1.6105 2.7557 1.2767 1.2583 1.1319 1.0660 1.5626 1.7800 1.3953 1.3358 1.3614 1.3794 1.3007 1.3306 1.3394 1.3508 1.3507 1.3379 1.3732 1.3584 1.3832 1.4035 1.4257 5.3351 5.4765 5.3435 5.4046 5.4087 5.5885 5.8492 5.6703 5.9931 6.0331 6.0402 6.1028 6.1278 6.1225 6.1623 6.2828 6.2832 6.3365 0.0007 0.0015 0.0005 0.6178 8.8173 0.0824 1.4006 3.2834 1.2669 2.7668 7.9807 0.0516 17.8604 7.5971 9.1173 10.3300 3.7054 0.1029 4.5022 0.9361 4.3912 7.1365 4.0205 11.6127 10.1099 65.9277 34.7243 7.8229 149.9337 244.5449 20.7711 2.1380 4.3385 24.0678 0.1178 18.8818 3.0307 19.9785 41.6093 3.4188 39.6223 38.4085 46.2772 25.2318 12.3858 10.5844 16.9184 1.9328 14.7483 12.5695 13.1960 0.0821 3.7032 6.3705 0.2021 13.0802 9.5740 13.3678 4.6738 8.6455 13.3428 8.9374 10.6466 91.1778 33.7458 21.7899 34.6133 49.7074 22.1548 9.1701 29.8416 4.4657 1.6237 99.7199 4.0278 98.9738 61.6182 52.6957 10.8672 34.5518 22.2771 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.01 0.01 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