Gaussian 09 GINC-KIMIK2131 CBGUSER 000033152 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08440000000002 0 1 AuxInfo=1/0/N:10,8,9,5,7,4,3,6,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s1s5;s3;s2;s9;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21350.inp" -scrdir="/scratch/" chk=000033152.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033152 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 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 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 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 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 10 6 7 6 9 4 5 8 11 6 12 13 7 14 15 16 17 18 19 20 21 10 22 23 24 25 26 1.4289 1.4269 1.4245 1.42 1.5345 1.5317 1.5264 1.098 1.5291 1.0963 1.0976 1.5226 1.0956 1.0975 1.0966 1.0948 1.0959 1.0952 1.0951 1.095 1.5138 1.0958 1.0949 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 4 5 5 8 3 3 3 6 6 12 3 3 3 7 7 14 1 1 1 2 2 4 1 1 1 5 5 17 3 3 3 19 19 20 2 2 2 10 10 22 9 9 9 24 24 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 9 5 8 11 8 11 11 6 12 13 12 13 13 7 14 15 14 15 15 2 4 16 4 16 16 5 17 18 17 18 18 19 20 21 20 21 21 10 22 23 22 23 23 24 25 26 25 26 26 113.4206 111.412 109.5734 111.0892 108.6401 111.0867 108.4666 107.9011 111.3567 109.6087 108.897 110.1528 108.7808 107.9676 110.6202 110.5805 109.2038 109.9875 108.8923 107.482 112.5547 110.8561 107.3291 109.6494 108.1442 108.1491 111.1868 107.5201 110.0113 109.7008 111.082 107.1936 111.4113 110.7189 110.7163 107.9985 107.9958 107.8658 109.006 109.6833 111.1163 109.5473 108.6672 108.798 110.9791 110.5902 110.6341 108.822 108.8089 106.8912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 7 7 7 6 6 6 9 9 9 6 6 6 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 2 2 2 22 22 22 23 23 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 7 7 7 6 6 6 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 2 4 16 5 17 18 1 4 16 10 22 23 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 19 20 21 19 20 21 19 20 21 1 2 16 1 2 16 1 2 16 1 17 18 1 17 18 1 17 18 24 25 26 24 25 26 24 25 26 -64.4932 58.7284 176.6366 -59.9505 179.9504 63.5355 -56.1058 -179.9986 62.2869 179.3935 -60.6691 59.6634 51.7355 173.8766 -68.2137 174.8546 -63.0043 54.9053 -66.6059 55.5351 173.4448 -52.3015 -174.4014 67.5266 -175.422 62.4781 -55.5939 66.1477 -55.9522 -174.0241 -61.1113 59.0985 178.6842 61.1337 -178.6565 -59.0708 179.9047 -59.8856 59.7001 -54.3671 70.5137 -171.7748 -176.1931 -51.3123 66.3992 65.6509 -169.4683 -51.7568 56.1364 174.9348 -66.7357 178.5834 -62.6182 55.7113 -63.8786 54.9198 173.2493 179.6267 -59.4984 58.7389 59.6053 -179.5198 -61.2826 -59.1375 61.7374 179.9746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4139 LenP2D= 14492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.49D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00416 0.00583 0.00585 0.00673 0.01197 0.01348 0.01430 0.02637 0.02950 0.03833 0.04447 0.04612 0.04884 0.04993 0.05163 0.05425 0.05484 0.05511 0.05567 0.05731 0.05761 0.05779 0.06137 0.07021 0.08023 0.08134 0.08339 0.08931 0.09039 0.11039 0.11623 0.11858 0.13600 0.13939 0.14674 0.15915 0.15997 0.16000 0.16014 0.16076 0.16192 0.17217 0.18993 0.20554 0.22484 0.23034 0.28112 0.28281 0.28628 0.29092 0.29878 0.30674 0.33403 0.33909 0.33993 0.34013 0.34053 0.34140 0.34142 0.34171 0.34195 0.34231 0.34233 0.34235 0.34252 0.34281 0.34577 0.34663 0.36532 0.40094 0.41529 0.43764 RFO step: Lambda=-8.28106385D-07. 1 2 3 0.00261882 0.00000316 0.00000000 0.00000199 0.00000055 0.00000055 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 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 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 D64 D65 D66 2.77231 2.80177 2.76045 2.79232 2.92728 2.92908 2.91453 2.09545 2.90293 2.08888 2.09386 2.90740 2.09471 2.09542 2.09628 2.08335 2.09671 2.09294 2.09051 2.09067 2.88766 2.10213 2.09394 2.08908 2.08620 2.08575 1.96540 1.98128 1.90166 1.94138 1.87834 1.95258 1.88568 1.90191 1.95532 1.93394 1.90845 1.89535 1.88496 1.88382 1.93254 1.92687 1.90934 1.90782 1.91035 1.87600 1.95195 1.96242 1.79732 1.86490 1.92368 1.96521 1.94724 1.82013 1.90493 1.95816 1.92321 1.90706 1.93423 1.94169 1.94147 1.88075 1.88061 1.88252 1.87254 1.90488 1.91120 1.94156 1.94963 1.88372 1.92661 1.92891 1.93126 1.89285 1.89452 1.88860 -1.14295 0.95533 3.07510 -0.98948 -3.10690 1.14005 -1.11516 3.01364 0.87309 -3.12382 -1.01818 1.04037 0.92562 3.04534 -1.16347 3.08608 -1.07737 0.99700 -1.11496 1.00477 3.07913 -0.95429 -3.06956 1.15259 -3.10810 1.05982 -1.00122 1.08160 -1.03366 -3.09470 -1.07047 1.02166 3.12090 1.06076 -3.13030 -1.03106 -3.13848 -1.04635 1.05289 -0.93441 1.21348 -2.95532 -3.07619 -0.92830 1.18609 1.16838 -2.96692 -0.85253 0.99485 3.03000 -1.12410 3.12133 -1.12671 1.00238 -1.11143 0.92371 3.05280 3.13914 -1.05009 1.04157 1.05688 -3.13234 -1.04068 -1.04938 1.04459 3.13625 -0.00002 0.00007 -0.00022 0.00029 -0.00002 -0.00003 -0.00005 0.00001 0.00001 0.00002 0.00000 -0.00010 -0.00001 0.00003 0.00000 0.00002 -0.00005 0.00000 0.00001 0.00000 -0.00004 -0.00009 -0.00007 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00007 0.00001 0.00006 -0.00003 0.00000 0.00005 -0.00004 0.00001 0.00002 -0.00005 0.00000 0.00001 -0.00007 0.00004 0.00013 -0.00003 -0.00009 -0.00005 0.00004 -0.00001 -0.00004 0.00009 -0.00003 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00002 -0.00001 -0.00003 0.00005 0.00001 0.00002 0.00005 -0.00001 -0.00002 -0.00005 -0.00003 0.00010 -0.00002 -0.00009 -0.00004 -0.00002 0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00006 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00006 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00003 0.00022 0.00054 -0.00031 0.00074 0.00026 -0.00011 -0.00008 -0.00009 -0.00040 0.00004 -0.00031 -0.00032 -0.00013 -0.00011 -0.00007 -0.00013 -0.00030 -0.00011 -0.00012 -0.00015 -0.00030 -0.00037 -0.00036 -0.00027 -0.00003 0.00000 -0.00065 -0.00081 -0.00010 0.00024 0.00005 -0.00001 -0.00002 -0.00017 0.00031 -0.00022 -0.00019 0.00042 -0.00019 -0.00016 0.00034 -0.00010 -0.00009 0.00032 -0.00024 -0.00024 -0.00021 -0.00028 0.00063 0.00016 -0.00004 -0.00027 -0.00026 -0.00023 -0.00027 -0.00013 0.00080 0.00003 0.00016 0.00001 0.00014 -0.00010 -0.00012 -0.00011 -0.00038 -0.00035 -0.00041 0.00020 0.00005 0.00084 0.00002 0.00023 0.00023 -0.00013 -0.00009 -0.00027 0.00140 0.00125 0.00118 -0.00116 -0.00071 -0.00050 -0.00057 -0.00019 0.00006 -0.00018 -0.00035 0.00022 -0.00067 -0.00007 -0.00051 -0.00060 0.00001 -0.00044 -0.00063 -0.00002 -0.00047 0.00075 0.00019 0.00060 0.00053 -0.00003 0.00038 0.00075 0.00019 0.00060 -0.00002 -0.00003 -0.00007 0.00002 0.00001 -0.00003 -0.00012 -0.00013 -0.00017 -0.00052 -0.00085 -0.00096 -0.00075 -0.00108 -0.00118 -0.00068 -0.00101 -0.00112 0.00035 -0.00020 0.00032 0.00066 0.00011 0.00063 0.00041 -0.00014 0.00038 0.00020 0.00020 0.00016 0.00074 0.00074 0.00070 -0.00051 -0.00051 -0.00055 -0.00017 0.00000 -0.00037 0.00059 -0.00016 0.00013 -0.00021 0.00008 0.00022 0.00004 0.00023 -0.00026 0.00007 0.00017 0.00002 0.00016 -0.00002 0.00007 0.00012 0.00009 0.00001 -0.00012 -0.00001 0.00020 0.00008 0.00005 -0.00063 0.00029 -0.00005 -0.00040 0.00025 -0.00018 0.00049 -0.00007 -0.00005 -0.00021 -0.00021 0.00057 -0.00010 0.00001 0.00023 -0.00002 0.00007 0.00016 -0.00036 -0.00009 0.00065 -0.00055 -0.00040 0.00112 -0.00004 -0.00084 -0.00042 0.00044 -0.00008 0.00002 0.00018 -0.00014 0.00020 0.00002 -0.00037 0.00007 0.00009 0.00000 0.00030 -0.00030 -0.00017 -0.00007 -0.00007 0.00030 0.00023 -0.00009 0.00013 0.00003 -0.00001 -0.00031 0.00057 0.00210 0.00054 -0.00175 -0.00182 -0.00185 0.00166 0.00117 0.00152 -0.00128 -0.00137 -0.00128 -0.00041 0.00014 -0.00011 -0.00093 -0.00039 -0.00063 -0.00110 -0.00055 -0.00080 0.00066 0.00032 0.00040 0.00132 0.00098 0.00106 0.00119 0.00086 0.00094 -0.00012 0.00011 -0.00012 -0.00059 -0.00036 -0.00060 -0.00015 0.00009 -0.00015 -0.00111 0.00013 0.00032 -0.00121 0.00003 0.00022 -0.00148 -0.00023 -0.00004 0.00037 0.00066 0.00063 0.00059 0.00089 0.00085 0.00037 0.00066 0.00063 0.00015 0.00028 -0.00008 0.00038 0.00051 0.00015 0.00009 0.00022 -0.00013 0.00004 0.00053 -0.00067 0.00133 0.00010 0.00002 -0.00029 -0.00001 -0.00019 0.00008 -0.00007 -0.00058 -0.00006 0.00007 -0.00005 0.00003 -0.00032 -0.00004 0.00000 -0.00006 -0.00029 -0.00048 -0.00037 -0.00007 0.00006 0.00005 -0.00128 -0.00052 -0.00015 -0.00016 0.00030 -0.00019 0.00047 -0.00024 0.00026 -0.00043 -0.00040 0.00100 -0.00029 -0.00015 0.00056 -0.00012 -0.00003 0.00048 -0.00060 -0.00033 0.00044 -0.00084 0.00023 0.00128 -0.00008 -0.00111 -0.00069 0.00021 -0.00035 -0.00011 0.00098 -0.00011 0.00036 0.00003 -0.00023 -0.00003 -0.00003 -0.00011 -0.00008 -0.00066 -0.00057 0.00013 -0.00002 0.00114 0.00025 0.00014 0.00036 -0.00010 -0.00010 -0.00057 0.00197 0.00335 0.00172 -0.00290 -0.00253 -0.00235 0.00109 0.00098 0.00158 -0.00146 -0.00172 -0.00106 -0.00108 0.00007 -0.00062 -0.00153 -0.00038 -0.00107 -0.00173 -0.00057 -0.00126 0.00141 0.00051 0.00100 0.00184 0.00095 0.00144 0.00195 0.00105 0.00154 -0.00014 0.00008 -0.00019 -0.00058 -0.00036 -0.00063 -0.00027 -0.00005 -0.00032 -0.00163 -0.00072 -0.00064 -0.00195 -0.00105 -0.00096 -0.00216 -0.00125 -0.00116 0.00072 0.00046 0.00095 0.00125 0.00099 0.00148 0.00078 0.00052 0.00101 0.00035 0.00047 0.00008 0.00112 0.00125 0.00085 -0.00041 -0.00029 -0.00068 2.77235 2.80231 2.75977 2.79364 2.92738 2.92910 2.91424 2.09543 2.90274 2.08896 2.09378 2.90683 2.09465 2.09548 2.09622 2.08338 2.09639 2.09290 2.09051 2.09062 2.88737 2.10165 2.09357 2.08901 2.08625 2.08580 1.96411 1.98076 1.90152 1.94122 1.87864 1.95239 1.88615 1.90167 1.95557 1.93351 1.90806 1.89634 1.88468 1.88368 1.93311 1.92675 1.90931 1.90830 1.90975 1.87567 1.95239 1.96158 1.79754 1.86618 1.92360 1.96410 1.94656 1.82034 1.90458 1.95805 1.92420 1.90695 1.93459 1.94172 1.94124 1.88072 1.88059 1.88241 1.87246 1.90423 1.91063 1.94169 1.94962 1.88486 1.92686 1.92905 1.93161 1.89275 1.89442 1.88803 -1.14098 0.95868 3.07682 -0.99238 -3.10943 1.13770 -1.11407 3.01462 0.87466 -3.12527 -1.01990 1.03931 0.92453 3.04541 -1.16409 3.08455 -1.07775 0.99592 -1.11669 1.00419 3.07787 -0.95289 -3.06904 1.15360 -3.10626 1.06077 -0.99978 1.08355 -1.03261 -3.09315 -1.07060 1.02175 3.12071 1.06018 -3.13065 -1.03169 -3.13875 -1.04640 1.05257 -0.93604 1.21275 -2.95596 -3.07814 -0.92934 1.18513 1.16622 -2.96817 -0.85369 0.99557 3.03046 -1.12315 3.12258 -1.12571 1.00386 -1.11065 0.92424 3.05381 3.13948 -1.04961 1.04166 1.05800 -3.13110 -1.03983 -1.04979 1.04430 3.13557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000285 0.000046 0.008986 0.002619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.548991e-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 R24 R25 R26 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 10 6 7 6 9 4 5 8 11 6 12 13 7 14 15 16 17 18 19 20 21 10 22 23 24 25 26 1.467 1.4826 1.4608 1.4776 1.549 1.55 1.5423 1.1089 1.5362 1.1054 1.108 1.5385 1.1085 1.1088 1.1093 1.1025 1.1095 1.1075 1.1062 1.1063 1.5281 1.1124 1.1081 1.1055 1.104 1.1037 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = -0.0001|-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 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 6 6 4 4 4 5 5 8 3 3 3 6 6 12 3 3 3 7 7 14 1 1 1 2 2 4 1 1 1 5 5 17 3 3 3 19 19 20 2 2 2 10 10 22 9 9 9 24 24 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 9 5 8 11 8 11 11 6 12 13 12 13 13 7 14 15 14 15 15 2 4 16 4 16 16 5 17 18 17 18 18 19 20 21 20 21 21 10 22 23 22 23 23 24 25 26 25 26 26 112.6089 113.5189 108.9573 111.2326 107.6209 111.8746 108.0416 108.9715 112.0315 110.8067 109.3464 108.5955 108.0004 107.9351 110.7266 110.4014 109.3971 109.31 109.455 107.4866 111.8382 112.4382 102.9787 106.8508 110.2189 112.598 111.5689 104.2857 109.1443 112.1943 110.1919 109.2663 110.823 111.2507 111.2382 107.7588 107.7511 107.8602 107.2884 109.1417 109.5036 111.243 111.7057 107.9295 110.3868 110.5184 110.6528 108.4525 108.5479 108.2089 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 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 D64 D65 7 7 7 6 6 6 9 9 9 6 6 6 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 2 2 2 22 22 22 23 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 6 6 6 7 7 7 6 6 6 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 2 4 16 5 17 18 1 4 16 10 22 23 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 19 20 21 19 20 21 19 20 21 1 2 16 1 2 16 1 2 16 1 17 18 1 17 18 1 17 18 24 25 26 24 25 26 24 25 -65.4863 54.7363 176.1902 -56.6929 -178.0124 65.3199 -63.8941 172.6686 50.0243 -178.9815 -58.3371 59.6087 53.0338 174.4853 -66.6621 176.8196 -61.7289 57.1237 -63.8826 57.5688 176.4214 -54.6771 -175.8726 66.0386 -178.0811 60.7234 -57.3655 61.9713 -59.2242 -177.313 -61.3332 58.5371 178.8146 60.777 -179.3528 -59.0753 -179.8217 -59.9515 60.326 -53.5378 69.5271 -169.3275 -176.2524 -53.1875 67.9578 66.9432 -169.9918 -48.8465 57.0009 173.6062 -64.406 178.8391 -64.5555 57.4323 -63.6804 52.9249 174.9127 179.8592 -60.1655 59.6778 60.5548 -179.4699 -59.6266 -60.1248 59.8505 -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 = 0.0001|-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|-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 = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:10,8,9,5,7,4,3,6,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s1s5;s3;s2;s9;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 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2.145930 2.719759 5.193393 6.359758 3.053824 3.805259 2.639778 1.768440 0.000000 2.043972 2.050553 3.460948 2.141301 3.847489 1.096609 3.307863 4.651443 2.602105 3.986746 3.816908 2.518201 2.402359 4.886315 4.059308 0.000000 2.043361 3.872048 3.459942 3.856682 2.154245 3.309114 1.094821 4.663713 4.134701 5.219295 3.789553 4.884402 4.099257 2.506339 2.441222 4.082857 0.000000 2.075383 2.614731 2.824083 3.306928 2.172441 2.681888 1.095855 4.245589 2.993723 3.791835 2.651926 4.097500 3.999001 2.483798 3.065173 3.670375 1.763190 0.000000 4.442287 5.013299 2.179443 2.796636 2.795001 4.183413 4.174863 1.095195 6.312046 7.301516 3.063736 3.180521 2.531442 3.181995 2.539992 4.800999 4.832379 4.784731 0.000000 4.910214 4.598723 2.170707 2.770147 3.477654 4.215170 4.674386 1.095103 6.008232 6.707431 2.476998 2.584792 3.040605 3.788580 3.737990 4.873058 5.571286 4.934157 1.771972 0.000000 4.909198 5.094412 2.170619 3.480152 2.768064 4.692040 4.200659 1.095029 6.383344 7.084741 2.475713 3.778904 3.731443 2.593036 3.050314 5.564684 4.879072 4.467088 1.771882 1.770345 0.000000 3.141052 2.065332 4.931839 4.016766 5.176072 2.610582 4.116082 6.341974 1.095840 2.145365 4.795273 4.198055 4.638187 5.995815 5.713482 2.379581 4.764363 3.897239 6.763653 6.519760 7.073657 0.000000 2.447879 2.082163 4.439449 4.034999 4.252623 2.623671 2.926405 5.962130 1.094860 2.133387 4.233134 4.545735 4.725947 4.878238 4.913127 2.998366 3.401257 2.489312 6.443165 6.380909 6.479891 1.781238 0.000000 4.816865 3.345728 6.181757 5.753177 6.351891 4.499552 5.200881 7.619007 2.161754 1.093645 5.638485 5.859482 6.614222 6.846592 7.160663 4.682816 5.744936 4.475029 8.290071 7.775410 8.098139 2.490819 2.473987 0.000000 4.361842 2.651881 4.983796 4.919638 5.248544 3.982061 4.346907 6.342706 2.157966 1.095073 4.243057 5.019390 5.920471 5.573728 6.205652 4.541547 5.036214 3.435527 7.148514 6.496156 6.675981 3.060612 2.485848 1.779893 0.000000 4.790419 2.646623 5.434307 4.918405 6.023790 3.984868 5.221720 6.710277 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1.01654 1.02853 1.05033 1.07122 1.08592 1.09044 1.10087 1.11373 1.14013 1.15145 1.17347 1.19165 1.20860 1.22112 1.25276 1.29478 1.30342 1.41208 1.47259 1.71446 1.85748 22.45805 22.52479 22.56611 22.58724 22.64029 22.65899 22.67850 22.69630 41.53989 41.58469 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 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 -18.75838 -18.75677 -9.98217 -9.93006 -9.92888 -9.89269 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13228 0.85946 0.93993 0.88309 1.29319 1.05584 1.10772 0.44055 0.23296 0.27594 1.13229 0.85942 0.93840 0.90671 1.00784 1.21592 1.23031 0.16755 0.41536 0.38075 1.17428 0.81418 0.72397 0.52729 0.87905 0.86822 0.88880 0.03816 0.03242 0.09682 1.17423 0.81414 0.72593 0.62282 0.87766 0.91946 0.89424 0.08841 0.19939 0.14238 1.17424 0.81420 0.72634 0.60073 0.88085 0.87948 0.92713 0.10368 0.09455 0.21845 1.17448 0.81397 0.76127 0.50410 0.88191 0.74177 0.88957 0.05168 0.07234 0.14437 1.17431 0.81416 0.74350 0.59885 0.89031 0.95493 0.77907 0.10090 0.19273 0.09651 1.17423 0.81427 0.72672 0.68932 0.88321 0.91686 0.92265 0.15307 0.21822 0.23213 1.17431 0.81422 0.74672 0.56999 0.75866 0.92010 0.94810 0.01477 0.13298 0.12663 1.17419 0.81432 0.72772 0.66729 0.90752 0.92127 0.90540 0.18364 0.20865 0.18551 0.51963 0.24188 0.51508 0.26805 0.51486 0.27948 0.51718 0.27997 0.51625 0.27742 0.52557 0.25412 0.52123 0.26035 0.51998 0.27794 0.51504 0.27628 0.51538 0.26780 0.51542 0.26992 0.52277 0.29067 0.52052 0.26282 0.51316 0.27966 0.51312 0.26348 0.51324 0.26133 0.2139 -0.0199 -0.5391 0.5803 -58.3867 -64.6602 -61.4533 -0.0615 -0.4074 -3.8169 3.1134 -3.1602 0.0468 -0.0615 -0.4074 -3.8169 -19.1729 4.8114 7.0760 3.2546 5.4108 3.5108 -0.0670 -0.9100 -3.1062 1.1287 -1642.4976 -432.1029 -277.7375 11.6947 -4.9086 11.0678 -6.0966 -13.0391 1.3815 -358.9942 -320.0112 -130.5015 0.3278 -0.8640 4.6256 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 0 128.08440000000002 AuxInfo=1/0/N:10,8,9,5,7,4,3,6,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s1s5;s3;s2;s9;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.424950 0.000000 2.958652 3.011182 0.000000 2.496469 2.407199 1.549050 0.000000 2.498485 3.585476 1.550004 2.522317 0.000000 1.467041 1.460765 2.558242 1.536164 2.928629 0.000000 1.482635 2.971593 2.541171 2.920167 1.538531 2.454137 0.000000 4.379334 4.409250 1.542301 2.551214 2.561746 3.922426 3.919193 0.000000 2.967540 1.477631 4.408249 3.765258 4.698545 2.457623 3.678612 5.858881 0.000000 4.340569 2.420842 5.218732 4.811569 5.656557 3.762228 4.733859 6.575489 1.528086 0.000000 3.321145 2.679434 1.108862 2.160805 2.167188 2.806423 2.774863 2.172609 4.040722 4.558383 0.000000 3.430325 2.577340 2.199525 1.105387 3.494473 2.159779 3.908930 2.824626 3.942453 4.777071 2.489932 0.000000 2.788596 3.356477 2.182766 1.108023 2.807560 2.153949 3.347156 2.766219 4.576652 5.764340 3.079912 1.789950 0.000000 3.447143 4.354850 2.197518 3.494828 1.108471 3.934877 2.173403 2.824684 5.421107 6.191981 2.503536 4.356111 3.829551 0.000000 2.780760 4.313006 2.184874 2.803443 1.108846 3.330320 2.175554 2.782512 5.397302 6.512115 3.086076 3.831075 2.633399 1.787991 0.000000 2.028238 2.117653 3.531353 2.213588 3.889465 1.109302 3.349749 4.748936 2.651500 4.060766 3.857343 2.588432 2.459909 4.945334 4.083717 0.000000 2.054336 3.937884 3.514616 3.898998 2.205436 3.353174 1.102460 4.753012 4.395283 5.471055 3.811708 4.936256 4.134755 2.570657 2.500139 4.078726 0.000000 2.123263 2.676003 2.825407 3.336825 2.185537 2.749146 1.109534 4.257689 3.246408 4.012102 2.601643 4.135487 4.033467 2.498226 3.097475 3.721368 1.803803 0.000000 4.558891 5.014688 2.195395 2.820891 2.829209 4.228056 4.237496 1.107534 6.429901 7.320407 3.101001 3.208370 2.578737 3.201013 2.594380 4.899518 4.929827 4.814581 0.000000 5.012192 4.565704 2.199835 2.804480 3.528755 4.252882 4.735056 1.106248 6.042650 6.623376 2.527280 2.626364 3.105749 3.835928 3.805352 4.981751 5.663816 4.952073 1.788244 0.000000 5.020473 5.089372 2.199743 3.520763 2.821534 4.748811 4.255410 1.106336 6.495896 7.086039 2.529562 3.833435 3.793196 2.632644 3.131240 5.669560 4.982160 4.479547 1.788227 1.788430 0.000000 3.346484 2.121036 5.007048 4.049817 5.363413 2.702375 4.381841 6.392720 1.112399 2.191863 4.796655 4.119691 4.696280 6.207760 5.906934 2.418331 5.048469 4.157452 6.846253 6.504978 7.153959 0.000000 2.629217 2.122376 4.618856 4.142015 4.534290 2.716023 3.246156 6.146205 1.108064 2.194377 4.334484 4.574429 4.850350 5.198626 5.196577 2.968274 3.730080 2.823138 6.654674 6.511403 6.701568 1.795591 0.000000 5.031262 3.394374 6.251418 5.794953 6.564599 4.611131 5.490508 7.645005 2.175801 1.105493 5.620788 5.792833 6.689180 7.091303 7.389368 4.759204 6.090162 4.767183 8.360412 7.719135 8.150118 2.541149 2.543070 0.000000 4.473085 2.673986 5.013965 4.944770 5.371549 4.055525 4.507911 6.340699 2.176321 1.103967 4.204699 4.991493 5.966761 5.723270 6.336799 4.605483 5.229175 3.601578 7.178416 6.447744 6.689648 3.108281 2.542544 1.792605 0.000000 4.924782 2.671893 5.370899 4.866134 6.083216 4.044194 5.378629 6.577708 2.177846 1.103733 4.677315 4.578555 5.840259 6.648464 6.926744 4.270526 6.232670 4.715705 7.353872 6.440344 7.140078 2.538336 3.109473 1.793490 1.788430 0.000000 2.1791698 0.7776774 0.6949134 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4134 LenP2D= 14402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.62D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -464.024918217712 -464.099996527456 -0.075078309744 -464.264915897576 -0.164919370120 -464.266809121476 -0.001893223900 -464.269381297438 -0.002572175963 -464.269436773999 -0.000055476561 -464.269444557332 -0.000007783332 -464.269445518076 -0.000000960744 -464.269279604774 0.000165913301 -464.269279944705 -0.000000339931 -464.269279939302 0.000000005404 -464.269279950732 -0.000000011430 -464.269279951232 -0.000000000500 -464.269279951308 -0.000000000076 -464.269279951311 -0.000000000003 -464.269279951 15 4.626267422285e+02 -2.277157984583e+03 7.533983309930e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 4160749568 MDV= 4122145816 LenX= 4122145816 LenY= 4122127951 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.41422423e-02 -7.82194192e-03 -2.12103312e-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 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 -0.013283805 0.016432904 0.024821110 0.016237255 -0.017032968 -0.016777204 0.004648601 -0.001567704 -0.000892672 -0.000498584 -0.003273753 -0.008615116 -0.000313748 -0.001167174 -0.001124853 0.016787284 -0.016716798 0.017649752 0.011937481 0.009323132 -0.018937162 -0.000020279 -0.002446134 -0.001637505 -0.026962769 0.006366112 -0.006856730 0.001076992 -0.007140400 -0.003416896 -0.005646148 -0.002006814 -0.004288068 -0.002773658 -0.005567375 0.002104057 0.001525095 0.002620838 0.005645567 0.002999488 0.001742541 -0.007039662 0.004527397 0.003131167 0.004927817 -0.004765064 0.008854399 0.009265923 -0.002469173 0.006332515 0.003743625 -0.004339219 -0.004774811 -0.008123231 0.004265866 0.002922061 0.005622818 0.000785264 -0.007417960 0.001046536 0.004425787 0.000854953 -0.006011913 -0.003864336 0.002419248 0.011057183 0.002092808 0.009191168 0.002013490 -0.006099681 0.003257645 0.000156281 0.001850769 0.001683429 -0.006129048 -0.002123623 -0.006020221 0.001795901 0.026962769 0.008405618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -464.279185572472 -464.279207560986 -0.000021988513 -464.279205919602 0.000001641384 -464.279209042418 -0.000003122816 -464.279209081243 -0.000000038825 -464.279209084124 -0.000000002881 -464.279209084783 -0.000000000659 -464.279209084795 -0.000000000013 -464.279209084802 -0.000000000007 -464.279209085 9 4.619218307059e+02 -2.255063872214e+03 7.429284103026e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 4160749568 MDV= 4122145816 LenX= 4122145816 LenY= 4122127951 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= 8778 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 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 -18.756642 -18.754641 -9.983076 -9.935588 -9.932289 -9.898227 -9.889291 -9.889086 -9.883102 -9.879648 -0.953037 -0.896953 -0.731988 -0.695203 -0.662578 -0.628019 -0.567502 -0.553126 -0.532975 -0.487993 -0.442969 -0.433098 -0.411732 -0.404934 -0.393550 -0.385575 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13242 0.85933 0.94858 0.89752 1.27082 1.03954 1.09573 0.44387 0.25367 0.30272 1.13241 0.85934 0.94322 0.92333 0.97829 1.22942 1.20158 0.18887 0.43995 0.38999 1.17433 0.81420 0.72352 0.54295 0.87478 0.85717 0.88110 0.04135 0.02278 0.09678 1.17427 0.81416 0.72547 0.63252 0.87389 0.91108 0.88870 0.08648 0.18734 0.14481 1.17429 0.81423 0.72542 0.61561 0.87380 0.86953 0.92037 0.10741 0.09102 0.21172 1.17460 0.81396 0.76295 0.53176 0.86520 0.73302 0.86940 0.05529 0.07578 0.14054 1.17442 0.81415 0.74396 0.62028 0.86994 0.94254 0.76821 0.10433 0.18402 0.10444 1.17426 0.81430 0.72473 0.70302 0.87808 0.90779 0.91616 0.16111 0.21469 0.23185 1.17443 0.81422 0.74681 0.59396 0.71799 0.92639 0.93336 0.02022 0.14554 0.12504 1.17423 0.81435 0.72693 0.67853 0.90369 0.91406 0.89746 0.18792 0.20530 0.18123 0.51451 0.25407 0.51098 0.27416 0.51083 0.29007 0.51175 0.29101 0.51162 0.28611 0.51896 0.27149 0.51718 0.26955 0.51310 0.28644 0.51016 0.28415 0.51071 0.27406 0.51077 0.27698 0.51544 0.29783 0.51409 0.26991 0.50839 0.28771 0.50916 0.26663 0.50921 0.26484 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 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 -0.244199 -0.286413 -0.028966 -0.438715 -0.403397 -0.022489 -0.326288 -0.725998 -0.197950 -0.683707 0.231420 0.214862 0.199091 0.197232 0.202274 0.209544 0.213270 0.200458 0.205687 0.215230 0.212255 0.186734 0.216005 0.203902 0.224216 0.225942 0.00000 2.53773062e-02 -9.58444312e-02 -1.91543259e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0645 -0.2436 -0.4869 0.5482 -57.3197 -64.8059 -61.3664 0.4209 -0.6413 -3.8266 3.8443 -3.6419 -0.2024 0.4209 -0.6413 -3.8266 -22.9411 0.2825 7.6553 2.6334 3.2327 3.4509 -1.0976 -1.8440 -3.7445 0.7018 -1660.2395 -469.6457 -285.0012 2.0564 -0.3330 1.6243 -15.7615 -9.3567 -6.6958 -371.2533 -325.4801 -139.9667 -1.5778 0.2301 -0.0596 0 -464.2792091 4.516E-9 1.033E-4 2.8581618,-2.7076604,-0.1505014,0.3129229,-0.4768052,-2.8449624 C01 [X(C8H16O2)] 0.0253773 -0.0958444 -0.1915433 @ 0.000121858 -0.000047757 0.000208416 0.000348327 -0.000045105 0.000220118 0.000026810 -0.000032303 -0.000075103 -0.000037913 0.000087977 0.000108338 -0.000145018 0.000028812 0.000029382 -0.000238453 -0.000012160 -0.000420524 0.000051753 -0.000105421 -0.000092927 -0.000042371 0.000062784 0.000026331 -0.000365596 0.000228228 0.000096170 0.000010708 0.000097419 0.000117537 0.000028958 -0.000026739 -0.000028733 0.000070871 -0.000051465 -0.000036789 0.000010458 -0.000003752 -0.000018723 0.000019173 0.000010358 0.000025516 0.000008329 0.000032464 0.000025613 0.000054211 -0.000093207 0.000022339 -0.000006192 0.000027889 -0.000017836 -0.000011153 0.000052723 0.000071793 0.000017803 -0.000011996 -0.000030413 0.000005969 -0.000007151 -0.000039325 -0.000017883 0.000020763 -0.000030676 0.000062768 -0.000076931 -0.000075921 0.000029937 -0.000079201 -0.000015855 -0.000001409 -0.000007307 0.000004617 0.000001248 -0.000021208 -0.000023973 -0.000003195 -0.000027717 -0.000049373 128.08440000000002 AuxInfo=1/0/N:10,8,9,5,7,4,3,6,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s1s5;s3;s2;s9;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000033152 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:10,8,9,5,7,4,3,6,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s1s5;s3;s2;s9;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23594.inp" -scrdir="/scratch/" chk=000033152-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 000033152 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 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 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 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 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| 0.000601 0.000137 0.023282 0.007183 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.295571e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 585.9344328281 132 304 132 40 40 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 26 26 26 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 0 128.08440000000002 AuxInfo=1/0/N:10,8,9,5,7,4,3,6,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s1s5;s3;s2;s9;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.424950 0.000000 2.958652 3.011181 0.000000 2.496469 2.407199 1.549050 0.000000 2.498485 3.585476 1.550005 2.522317 0.000000 1.467040 1.460765 2.558241 1.536164 2.928629 0.000000 1.482636 2.971593 2.541170 2.920167 1.538530 2.454137 0.000000 4.379335 4.409251 1.542301 2.551215 2.561747 3.922427 3.919193 0.000000 2.967539 1.477630 4.408248 3.765258 4.698544 2.457623 3.678612 5.858880 0.000000 4.340569 2.420842 5.218731 4.811568 5.656557 3.762227 4.733859 6.575489 1.528086 0.000000 3.321146 2.679434 1.108863 2.160805 2.167188 2.806423 2.774863 2.172610 4.040721 4.558382 0.000000 3.430325 2.577340 2.199525 1.105387 3.494473 2.159779 3.908930 2.824626 3.942452 4.777070 2.489932 0.000000 2.788596 3.356476 2.182766 1.108022 2.807560 2.153949 3.347156 2.766219 4.576651 5.764340 3.079912 1.789951 0.000000 3.447143 4.354850 2.197519 3.494829 1.108471 3.934877 2.173402 2.824685 5.421107 6.191981 2.503537 4.356112 3.829551 0.000000 2.780760 4.313006 2.184874 2.803443 1.108846 3.330320 2.175553 2.782512 5.397301 6.512114 3.086076 3.831075 2.633398 1.787991 0.000000 2.028238 2.117653 3.531353 2.213588 3.889465 1.109303 3.349749 4.748937 2.651500 4.060766 3.857344 2.588433 2.459909 4.945335 4.083717 0.000000 2.054337 3.937883 3.514616 3.898999 2.205436 3.353174 1.102460 4.753013 4.395282 5.471054 3.811708 4.936256 4.134755 2.570657 2.500139 4.078726 0.000000 2.123263 2.676003 2.825407 3.336826 2.185536 2.749146 1.109534 4.257689 3.246408 4.012102 2.601643 4.135488 4.033467 2.498225 3.097475 3.721369 1.803803 0.000000 4.558891 5.014689 2.195395 2.820892 2.829209 4.228056 4.237496 1.107534 6.429901 7.320407 3.101002 3.208371 2.578737 3.201014 2.594380 4.899519 4.929828 4.814581 0.000000 5.012192 4.565703 2.199835 2.804481 3.528756 4.252883 4.735056 1.106248 6.042649 6.623376 2.527280 2.626364 3.105750 3.835928 3.805352 4.981751 5.663816 4.952072 1.788245 0.000000 5.020473 5.089372 2.199744 3.520764 2.821534 4.748811 4.255409 1.106336 6.495895 7.086039 2.529562 3.833436 3.793196 2.632645 3.131240 5.669560 4.982160 4.479547 1.788227 1.788430 0.000000 3.346484 2.121036 5.007048 4.049817 5.363413 2.702374 4.381841 6.392720 1.112400 2.191863 4.796655 4.119691 4.696280 6.207760 5.906934 2.418330 5.048469 4.157452 6.846253 6.504978 7.153959 0.000000 2.629216 2.122376 4.618856 4.142014 4.534289 2.716023 3.246156 6.146205 1.108064 2.194377 4.334483 4.574428 4.850350 5.198625 5.196577 2.968274 3.730080 2.823138 6.654674 6.511403 6.701568 1.795590 0.000000 5.031262 3.394374 6.251418 5.794953 6.564599 4.611131 5.490508 7.645005 2.175802 1.105493 5.620787 5.792833 6.689180 7.091303 7.389367 4.759204 6.090162 4.767183 8.360412 7.719135 8.150118 2.541149 2.543070 0.000000 4.473085 2.673987 5.013965 4.944770 5.371549 4.055525 4.507911 6.340699 2.176321 1.103967 4.204699 4.991494 5.966761 5.723270 6.336798 4.605484 5.229175 3.601579 7.178416 6.447744 6.689648 3.108281 2.542544 1.792605 0.000000 4.924782 2.671894 5.370899 4.866134 6.083216 4.044193 5.378629 6.577708 2.177846 1.103733 4.677315 4.578555 5.840258 6.648464 6.926744 4.270526 6.232670 4.715705 7.353873 6.440343 7.140078 2.538336 3.109474 1.793490 1.788430 0.000000 C8H16O2 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 0 128.08440000000002 AuxInfo=1/0/N:10,8,9,5,7,4,3,6,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s1s5;s3;s2;s9;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1791698 0.7776774 0.6949135 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= 4278 NPrTT= 21168 LenC2= 4134 LenP2D= 14402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.62D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -464.049733800604 -464.115893746968 -0.066159946364 -464.272621832874 -0.156728085906 -464.275834418407 -0.003212585533 -464.279187974421 -0.003353556014 -464.279274754711 -0.000086780290 -464.279285316300 -0.000010561588 -464.279287167411 -0.000001851111 -464.279134795007 0.000152372404 -464.279135198119 -0.000000403112 -464.279135195134 0.000000002985 -464.279135205589 -0.000000010455 -464.279135206321 -0.000000000733 -464.279135206470 -0.000000000148 -464.279135206462 0.000000000008 -464.279135206 15 4.619221702928e+02 -2.255064276089e+03 7.429285377613e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714870. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 7.75D+01 1.98D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 1.26D+01 5.12D-01. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 3.82D-02 2.33D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 6.75D-06 2.58D-04. 32 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 2.75D-10 1.84D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 1.18D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 347 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.051 0.093 86.328 -0.425 -2.624 82.413 142.104 2.870 138.049 -0.342 -0.281 136.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT837.800S Tue May 2 21:49:52 2017 -18.75664 -18.75463 -9.98307 -9.93559 -9.93228 -9.89822 -9.88928 -9.88908 -9.88310 -9.87965 -0.95303 -0.89695 -0.73199 -0.69520 -0.66258 -0.62801 -0.56750 -0.55313 -0.53297 -0.48799 -0.44297 -0.43308 -0.41172 -0.40493 -0.39355 -0.38557 -0.36142 -0.34827 -0.34020 -0.33022 -0.32392 -0.31425 -0.30947 -0.30596 -0.28796 -0.27752 -0.26897 -0.23852 -0.21060 -0.20494 0.06781 0.07390 0.08655 0.09841 0.11150 0.11478 0.11953 0.12543 0.13737 0.14187 0.15044 0.15620 0.16252 0.17325 0.17945 0.18114 0.18821 0.19113 0.19599 0.19810 0.20338 0.21379 0.21969 0.23076 0.24183 0.24935 0.26799 0.28283 0.28494 0.29225 0.30436 0.32090 0.32182 0.33467 0.33873 0.35418 0.35999 0.37730 0.38700 0.39948 0.41766 0.44726 0.45587 0.46986 0.48349 0.50439 0.52793 0.55175 0.60577 0.63255 0.70288 0.81058 0.81770 0.85676 0.86677 0.87647 0.91604 0.92724 0.95477 0.96607 0.98876 1.00855 1.02230 1.04569 1.06311 1.07846 1.08336 1.08811 1.10758 1.12826 1.13973 1.16465 1.18623 1.20021 1.21378 1.23944 1.27194 1.30289 1.39731 1.46055 1.69657 1.83158 22.44197 22.51371 22.56285 22.58388 22.62681 22.64900 22.67277 22.68294 41.52948 41.57194 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 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 -0.244274 -0.286524 -0.028846 -0.439000 -0.403268 -0.022070 -0.326340 -0.725998 -0.197910 -0.683739 0.231370 0.214877 0.199098 0.197211 0.202236 0.209524 0.213276 0.200430 0.205678 0.215214 0.212246 0.186724 0.216003 0.203907 0.224222 0.225951 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.244274 -0.286524 0.202524 -0.025024 -0.003821 0.187454 0.087366 -0.092859 0.204817 -0.029659 0.00000 2.35345132e-02 -1.06752089e-01 -1.85919687e-01 1.06051089e+02 9.32153982e-02 8.63284316e+01 -4.24979499e-01 -2.62443866e+00 8.24130599e+01 -35.3115 -8.4167 -0.0007 -0.0005 0.0007 8.2487 49.5076 76.5367 87.2284 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 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 49.4227 76.3028 87.0394 149.3209 206.3412 216.8868 239.4378 261.7109 289.3360 317.7602 364.3327 403.3092 430.2381 514.0789 560.1088 686.1602 759.5937 787.2810 798.7120 810.0689 865.3978 889.0690 940.8684 954.4955 968.9772 983.3869 1027.6998 1046.3564 1083.3867 1094.2521 1108.1377 1133.8459 1141.0108 1164.8393 1174.2951 1237.5639 1246.5789 1259.0667 1284.4695 1302.9437 1306.7420 1328.3921 1350.0916 1354.9436 1364.8048 1372.8168 1388.6687 1395.1180 1440.7237 1451.8047 1460.3804 1461.9702 1475.7593 1476.8496 1480.3667 1495.0344 2941.2649 2964.9703 2972.2987 2974.3486 2979.9614 2986.4368 2991.8309 2999.6092 3012.6850 3035.8388 3055.9515 3064.0189 3066.1895 3079.5596 3089.2104 3098.6332 2.3091 2.7768 2.4735 3.1963 2.0825 1.2072 1.4114 1.6654 2.4045 3.1682 3.4150 3.2609 1.9326 2.7850 4.5771 3.4265 3.8996 2.1324 2.2737 1.1064 2.4335 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