Gaussian 09 GINC-KIMIK2022 CBGUSER 000231327 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:9,7,5,3,4,12,6,11,13,8,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.1/rA:29OO1CCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6;s7;s1s8;s10;s11;s1s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13859.inp" -scrdir="/scratch/" chk=000231327.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000231327 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 12 12 12 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 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 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 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 R29 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 12 12 13 10 13 8 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 26 11 12 27 13 28 29 1.4109 1.3915 1.2113 1.5329 1.5346 1.1072 1.1072 1.5313 1.1091 1.1091 1.5351 1.1072 1.1072 1.5081 1.1118 1.1118 1.527 1.1076 1.1076 1.4819 1.096 1.0957 1.096 1.3749 1.4391 1.0767 1.3729 1.0735 1.0685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 10 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 2 2 6 7 7 7 24 24 25 1 1 8 10 10 12 11 11 13 1 1 12 1 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 6 10 10 24 25 26 25 26 26 8 11 11 12 27 27 13 28 28 12 29 29 105.571 111.1808 110.0247 110.0255 109.815 109.8151 105.8421 111.494 110.4153 110.4159 109.6263 109.6261 105.066 111.4896 109.9817 109.9819 109.7988 109.7988 105.6244 112.1396 110.6287 110.6288 109.276 109.2763 104.6117 111.6629 109.8834 109.8833 109.6926 109.6927 105.8606 124.6184 120.1403 115.2414 111.6212 111.2049 111.6213 107.4172 107.3273 107.4171 116.2749 110.0163 133.7088 106.8909 127.1211 125.9879 106.6459 125.3704 127.9837 110.8759 113.1598 135.9644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 13 13 10 10 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 20 20 21 21 5 5 5 22 22 22 23 23 23 2 2 6 6 1 1 8 8 10 10 27 27 11 11 28 28 1 1 1 1 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 10 10 13 13 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 11 12 29 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 2 10 2 10 2 10 24 25 26 24 25 26 24 25 26 1 11 1 11 12 27 12 27 13 28 13 28 1 29 1 29 -179.9989 -0.0001 0.0005 -179.999 179.9883 -57.8879 57.8643 -58.1305 63.9933 179.7455 58.1065 -179.7697 -64.0175 -179.9985 57.9627 -57.9596 57.9985 -64.0403 -179.9626 -57.9944 179.9668 64.0445 179.9993 -57.7262 57.7243 57.4217 179.6961 -64.8534 -57.4223 64.8522 -179.6973 179.9986 58.0457 -58.0485 -57.8571 -179.81 64.0958 57.854 -64.0989 179.8069 0.0069 -179.9941 -123.0337 56.9652 123.048 -56.953 60.0583 -179.9985 -60.0554 -177.879 -57.9358 62.0074 -62.0043 57.9389 177.8821 -179.9779 0.0236 0.023 -179.9754 -0.0003 179.9988 179.9982 -0.0026 0.0006 -179.9995 -179.9986 0.0014 -0.0007 179.9987 179.9994 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 174 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= 6105 NPrTT= 30702 LenC2= 5316 LenP2D= 17603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.80D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.00309 0.00330 0.00351 0.00408 0.00659 0.00791 0.01006 0.01640 0.01820 0.01903 0.02084 0.02163 0.02308 0.03408 0.03460 0.03484 0.03498 0.03931 0.04771 0.04790 0.04807 0.04852 0.05315 0.05489 0.05562 0.08325 0.08367 0.08396 0.08435 0.09728 0.12198 0.12233 0.12248 0.12284 0.12496 0.12978 0.16000 0.16000 0.16003 0.16029 0.16095 0.21647 0.21881 0.21901 0.21907 0.22109 0.22533 0.23050 0.24990 0.25088 0.28535 0.28970 0.29099 0.29237 0.29610 0.29876 0.31853 0.32413 0.32437 0.32622 0.32693 0.32823 0.32856 0.32873 0.32893 0.32899 0.32902 0.34087 0.34125 0.34206 0.35175 0.36444 0.36862 0.37521 0.39141 0.42466 0.44003 0.47716 0.51052 0.82448 RFO step: Lambda=-3.87434111D-06. 1 2 3 0.00133390 0.00000152 0.00000000 0.00000086 0.00000027 0.00000027 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 R29 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 A52 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 D67 D68 D69 D70 D71 2.68793 2.64441 2.39835 2.91827 2.91998 2.09918 2.09919 2.90716 2.09198 2.09196 2.92048 2.09812 2.09809 2.88863 2.09734 2.09733 2.91783 2.09672 2.09672 2.78650 2.09138 2.08970 2.09137 2.63364 2.72201 2.05569 2.62526 2.05636 2.05440 1.85987 1.97031 1.91282 1.91279 1.90512 1.90517 1.85398 1.96228 1.91858 1.91867 1.90751 1.90757 1.84555 1.97826 1.90741 1.90747 1.90648 1.90663 1.85343 1.97869 1.93696 1.93693 1.88756 1.88764 1.82905 1.97153 1.90568 1.90561 1.91135 1.91136 1.85465 2.14724 2.08383 2.05211 1.93682 1.94597 1.93683 1.88187 1.87776 1.88186 2.07444 1.90063 2.30811 1.87580 2.17931 2.22807 1.86510 2.21597 2.20212 1.92337 2.02140 2.33842 3.14151 -0.00003 0.00003 -3.14158 -3.14117 -1.01197 1.01267 -1.01366 1.11553 3.14018 1.01447 -3.13951 -1.11487 3.14113 1.01036 -1.01105 1.00929 -1.12147 3.14030 -1.01023 -3.14099 1.12078 3.14116 -1.01366 1.01271 1.00569 3.13406 -1.12276 -1.00640 1.12197 -3.13485 -3.14146 1.01054 -1.01032 -1.01018 -3.14136 1.12096 1.01024 -1.12094 3.14139 0.00073 -3.14122 -2.15497 0.98627 2.15643 -0.98552 1.04318 3.14133 -1.04370 -3.11201 -1.01386 1.08429 -1.08473 1.01342 3.11157 3.14151 -0.00015 0.00026 -3.14140 0.00002 3.14153 -3.14151 0.00000 0.00000 3.14159 -3.14151 0.00008 -0.00002 3.14159 3.14158 0.00000 -0.00005 -0.00069 -0.00051 0.00013 0.00011 -0.00010 -0.00010 0.00021 -0.00002 -0.00002 0.00008 -0.00009 -0.00009 -0.00019 0.00002 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0.00000 0.00007 0.00003 0.00004 0.00000 2.68785 2.64272 2.39832 2.91872 2.92033 2.09888 2.09888 2.90775 2.09189 2.09187 2.92074 2.09783 2.09781 2.88788 2.09744 2.09742 2.91812 2.09652 2.09651 2.78587 2.09087 2.08940 2.09086 2.63419 2.72086 2.05541 2.62560 2.05598 2.05377 1.85888 1.97088 1.91272 1.91269 1.90508 1.90512 1.85363 1.96294 1.91852 1.91861 1.90761 1.90766 1.84471 1.97875 1.90743 1.90749 1.90643 1.90658 1.85293 1.97981 1.93598 1.93595 1.88853 1.88868 1.82779 1.97205 1.90567 1.90561 1.91128 1.91130 1.85419 2.14607 2.08335 2.05377 1.93689 1.94679 1.93689 1.88147 1.87753 1.88147 2.07415 1.90099 2.30805 1.87582 2.17754 2.22983 1.86424 2.21741 2.20154 1.92485 2.02071 2.33763 3.14158 0.00010 -0.00010 3.14152 -3.14123 -1.01148 1.01208 -1.01345 1.11629 3.13986 1.01415 -3.13929 -1.11573 3.14113 1.01007 -1.01076 1.00906 -1.12200 3.14035 -1.00999 -3.14105 1.12130 3.14108 -1.01240 1.01120 1.00516 3.13486 -1.12472 -1.00604 1.12366 -3.13592 -3.14150 1.01024 -1.01007 -1.00988 -3.14133 1.12154 1.00989 -1.12156 3.14132 0.00002 -3.14039 -2.15588 0.98690 2.15599 -0.98442 1.04312 3.14136 -1.04357 -3.11177 -1.01352 1.08473 -1.08511 1.01314 3.11139 -3.14088 0.00057 -0.00042 3.14102 -0.00007 3.14149 -3.14152 0.00004 0.00001 -3.14155 -3.14155 0.00007 0.00006 -3.14156 -3.14157 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000691 0.000119 0.003943 0.001333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.040941e-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 R27 R28 R29 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 12 12 13 10 13 8 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 26 11 12 27 13 28 29 1.4224 1.3994 1.2691 1.5443 1.5452 1.1108 1.1108 1.5384 1.107 1.107 1.5455 1.1103 1.1103 1.5286 1.1099 1.1099 1.544 1.1095 1.1095 1.4746 1.1067 1.1058 1.1067 1.3937 1.4404 1.0878 1.3892 1.0882 1.0871 -DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002 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 A52 10 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 2 2 6 7 7 7 24 24 25 1 1 8 10 10 12 11 11 13 1 1 12 1 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 6 10 10 24 25 26 25 26 26 8 11 11 12 27 27 13 28 28 12 29 29 106.5629 112.8903 109.5967 109.5946 109.1553 109.1581 106.2253 112.4304 109.9264 109.9316 109.2921 109.2957 105.7421 113.346 109.2867 109.2902 109.2331 109.2421 106.1936 113.3707 110.9798 110.9777 108.1493 108.1539 104.7971 112.9605 109.1874 109.1831 109.5121 109.5129 106.2633 123.028 119.3948 117.5772 110.9717 111.4956 110.9724 107.8229 107.5877 107.8229 118.8565 108.8984 132.2452 107.4754 124.8655 127.6591 106.8622 126.9657 126.1721 110.2012 115.8174 133.9814 -DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002 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 D67 D68 D69 D70 13 13 10 10 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 20 20 21 21 5 5 5 22 22 22 23 23 23 2 2 6 6 1 1 8 8 10 10 27 27 11 11 28 1 1 1 1 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 10 10 13 13 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 11 12 29 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 2 10 2 10 2 10 24 25 26 24 25 26 24 25 26 1 11 1 11 12 27 12 27 13 28 13 28 1 29 1 179.9955 -0.0015 0.0015 180.0009 -179.9758 -57.9817 58.0219 -58.0786 63.9154 179.919 58.125 -179.881 -63.8774 179.9734 57.8896 -57.9287 57.8281 -64.2557 179.926 -57.8819 -179.9656 64.2161 179.975 -58.0782 58.0239 57.6217 179.5685 -64.3294 -57.6625 64.2843 -179.6137 -179.9926 57.8998 -57.8871 -57.879 -179.9866 64.2265 57.8827 -64.2249 179.9882 0.0415 -179.9788 -123.4706 56.5091 123.5543 -56.4661 59.77 179.9849 -59.7998 -178.3048 -58.0899 62.1254 -62.1503 58.0646 178.2799 -180.0048 -0.0087 0.0148 180.0109 0.0009 179.9965 -179.9955 0.0001 0.0 -180.0 -179.9955 0.0045 -0.0009 -180.0001 -180.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:9,7,5,3,4,12,6,11,13,8,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.1/rA:29OO1CCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6;s7;s1s8;s10;s11;s1s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.566252 0.000000 5.114836 4.325130 0.000000 4.278674 2.805217 1.532929 0.000000 6.581918 5.208373 1.534554 2.530732 0.000000 2.751331 2.411908 2.532800 1.531336 3.894814 0.000000 7.595231 6.665099 2.537225 3.897913 1.535145 5.070005 0.000000 2.457180 1.211340 3.879861 2.521895 5.052590 1.508084 6.379202 0.000000 9.010280 7.697021 3.897015 5.064355 2.533624 6.390285 1.527042 7.586195 0.000000 1.410915 2.337938 5.057474 3.872174 6.371291 2.525122 7.594395 1.481874 8.890979 0.000000 2.282306 3.040615 6.398496 5.135526 7.660609 3.874980 8.930978 2.627143 10.191282 1.374874 0.000000 2.276510 4.381184 7.191128 6.108704 8.573785 4.682196 9.718010 3.732128 11.071031 2.260728 1.439058 0.000000 1.391487 4.569730 6.501650 5.652590 7.973278 4.132311 8.968085 3.616661 10.394644 2.231799 2.255560 1.372875 0.000000 5.063955 4.764121 1.107164 2.176698 2.175440 2.768310 2.767735 4.174507 4.189363 5.190238 6.541594 7.207045 6.412159 0.000000 5.063948 4.764064 1.107164 2.176708 2.175442 2.768131 2.767704 4.174399 4.189329 5.190104 6.541365 7.206856 6.412087 1.766603 0.000000 4.737077 2.730923 2.183153 1.109121 2.769230 2.171657 4.199585 2.753721 5.191253 4.150757 5.301113 6.377819 6.059528 2.549398 3.100037 0.000000 4.737357 2.730851 2.183163 1.109123 2.769054 2.171656 4.199457 2.753723 5.191041 4.150816 5.301033 6.377858 6.059743 3.100037 2.549581 1.760629 0.000000 6.890738 5.173292 2.177639 2.762779 1.107249 4.189033 2.175814 5.175498 2.765202 6.547720 7.776898 8.771277 8.269260 2.540646 3.093801 2.537895 3.089609 0.000000 6.890723 5.173196 2.177642 2.762758 1.107249 4.188898 2.175814 5.175380 2.765178 6.547591 7.776678 8.771103 8.269194 3.093802 2.540679 3.089860 2.537679 1.764199 0.000000 2.633575 3.131461 2.775939 2.186466 4.203720 1.111769 5.202830 2.148797 6.587871 2.765760 4.092288 4.688252 3.968912 3.098638 2.547910 3.101210 2.553375 4.744622 4.405212 0.000000 2.633065 3.131537 2.775927 2.186469 4.203835 1.111771 5.202929 2.148803 6.588036 2.765676 4.092397 4.688201 3.968580 2.548094 3.098321 2.553389 3.101212 4.405536 4.744604 1.759456 0.000000 7.561846 6.958775 2.769510 4.194084 2.177160 5.192499 1.107598 6.563358 2.167605 7.684164 9.034655 9.730399 8.904114 3.092403 2.537770 4.742359 4.401973 3.093587 2.540097 5.085679 5.382805 0.000000 7.561891 6.958858 2.769530 4.194112 2.177159 5.192632 1.107597 6.563470 2.167605 7.684298 9.034867 9.730584 8.904207 2.537825 3.092387 4.402032 4.742271 2.540075 3.093586 5.382919 5.085918 1.767510 0.000000 9.276685 7.721974 4.227557 5.228001 2.803661 6.614656 2.183243 7.713781 1.096034 9.061548 10.323861 11.266687 10.661639 4.420508 4.760272 5.119149 5.414063 2.581288 3.127008 6.982339 6.756384 3.091651 2.537152 0.000000 9.769245 8.697632 4.708322 5.999035 3.491991 7.238636 2.177774 8.509810 1.095667 9.760117 11.086783 11.895031 11.138094 4.868112 4.868060 6.175829 6.175638 3.775271 3.775241 7.358024 7.358181 2.504835 2.504855 1.766548 0.000000 9.276633 7.721869 4.227529 5.227953 2.803640 6.614532 2.183244 7.713661 1.096034 9.061412 10.323652 11.266508 10.661547 4.760278 4.420465 5.414287 5.118883 3.127010 2.581237 6.756044 6.982377 2.537173 3.091652 1.765826 1.766547 0.000000 3.325532 3.040914 6.935496 5.548845 8.070021 4.486921 9.430855 3.056066 10.598777 2.199207 1.076749 2.247511 3.295084 7.161685 7.161393 5.582516 5.582291 8.098354 8.098062 4.817819 4.818089 9.598960 9.599225 10.667617 11.547879 10.667351 0.000000 3.317302 5.277816 8.263397 7.160988 9.638394 5.750271 10.791250 4.741696 12.140340 3.294183 2.238727 1.073534 2.202580 8.272774 8.272548 7.396358 7.396351 9.818601 9.818391 5.745729 5.745738 10.798983 10.799203 12.326335 12.968122 12.326123 2.693201 0.000000 2.060969 5.525449 6.923561 6.271340 8.439418 4.741940 9.293873 4.488330 10.768794 3.206420 3.319650 2.266237 1.068548 6.734615 6.734616 6.747908 6.748221 8.801092 8.801090 4.439711 4.439227 9.154700 9.154739 11.089447 11.434394 11.089405 4.345204 2.803662 0.000000 2.7986269 0.2287440 0.2131385 -9.92330 -9.92293 -9.89638 -9.88318 -9.88218 -9.88177 -9.87936 -9.87092 -1.03915 -0.97955 -0.75165 -0.73304 -0.71558 -0.69397 -0.65000 -0.59659 -0.55751 -0.55519 -0.51871 -0.51151 -0.50269 -0.45592 -0.43238 -0.42696 -0.41612 -0.39706 -0.39217 -0.38004 -0.37311 -0.36468 -0.36461 -0.34659 -0.33779 -0.33153 -0.32712 -0.30288 -0.29906 -0.28295 -0.27745 -0.26992 -0.26648 -0.26334 -0.22520 -0.20525 -0.08822 -0.01487 0.04162 0.07127 0.08576 0.09412 0.10198 0.10977 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85925 0.95907 0.89277 1.12659 1.08673 1.21018 0.26057 0.24479 0.45172 1.13245 0.85922 0.97428 0.84451 1.34745 1.09323 0.96419 0.42928 0.18903 0.33720 1.17428 0.81421 0.72363 0.61333 0.86896 0.87977 0.91432 0.04779 0.13943 0.19172 1.17426 0.81422 0.72177 0.62042 0.85205 0.88885 0.92700 0.03955 0.10910 0.23144 1.17430 0.81422 0.72525 0.60627 0.86453 0.87920 0.91644 0.04065 0.13151 0.20474 1.17422 0.81412 0.72477 0.64265 0.87683 0.90104 0.91909 0.06871 0.13686 0.25247 1.17429 0.81427 0.72475 0.59951 0.86169 0.88218 0.91648 0.04432 0.14401 0.19835 1.17453 0.81378 0.79155 0.30257 0.93317 0.88817 0.68884 0.08610 0.04469 0.15994 1.17423 0.81433 0.72645 0.67295 0.88657 0.91037 0.92191 0.15968 0.20786 0.23547 1.17444 0.81378 0.77405 0.39119 0.96817 0.70866 0.86913 -0.06348 -0.08809 0.23789 1.17434 0.81411 0.75415 0.53564 0.89937 0.96172 0.77642 0.03769 0.18234 0.22993 1.17434 0.81421 0.75583 0.47452 0.95734 0.88378 0.80263 0.17699 -0.03242 0.26041 1.17445 0.81408 0.77877 0.44539 0.72736 0.99159 0.83463 0.03969 0.13816 0.22919 0.51507 0.29534 0.51507 0.29535 0.51179 0.27199 0.51179 0.27199 0.51453 0.29198 0.51453 0.29199 0.50537 0.24742 0.50537 0.24741 0.51509 0.28911 0.51509 0.28911 0.51505 0.27116 0.51578 0.26645 0.51505 0.27116 0.51246 0.20049 0.51557 0.21774 0.51840 0.21100 -1.7025 -2.5961 -0.0296 3.1047 -64.4120 -82.5865 -79.4803 3.2856 0.0234 -0.0481 11.0810 -7.0936 -3.9874 3.2856 0.0234 -0.0481 -166.7259 -20.3622 -0.4911 -33.7232 -7.2056 -0.1285 -10.3009 2.2737 -0.4730 -0.2514 -5819.2016 -518.6072 -120.6876 24.5321 2.1557 52.5837 -2.5692 2.7455 -2.1952 -1040.3375 -1087.3287 -103.0194 0.4912 1.2734 3.0018 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 0 164.11649999999997 AuxInfo=1/0/N:9,7,5,3,4,12,6,11,13,8,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.1/rA:29OO1CCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6;s7;s1s8;s10;s11;s1s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644191 0.000000 5.278006 4.386569 0.000000 4.402942 2.851928 1.544285 0.000000 6.758672 5.291914 1.545186 2.574632 0.000000 2.870757 2.462148 2.562124 1.538404 3.944931 0.000000 7.805230 6.767436 2.582376 3.960162 1.545451 5.144499 0.000000 2.494393 1.269150 3.935391 2.562999 5.137503 1.528600 6.482430 0.000000 9.237237 7.816975 3.960564 5.150304 2.575702 6.485319 1.544049 7.713204 0.000000 1.422394 2.371105 5.129825 3.918536 6.462887 2.568634 7.711848 1.474555 9.026957 0.000000 2.291203 3.035352 6.475367 5.179238 7.750176 3.927495 9.051343 2.622939 10.324558 1.393660 0.000000 2.287088 4.394896 7.319712 6.190910 8.710234 4.772687 9.894959 3.743988 11.258003 2.285340 1.440425 0.000000 1.399361 4.631403 6.676021 5.777711 8.157680 4.255472 9.194253 3.653390 10.634107 2.261910 2.272813 1.389226 0.000000 5.229790 4.826405 1.110840 2.183917 2.178992 2.795146 2.808905 4.224417 4.247849 5.263697 6.626179 7.348118 6.596369 0.000000 5.230771 4.826542 1.110844 2.183894 2.179032 2.795481 2.809372 4.224887 4.248251 5.264426 6.626902 7.349038 6.597420 1.776941 0.000000 4.843981 2.768080 2.185318 1.107030 2.811065 2.171988 4.255307 2.791612 5.274637 4.187229 5.329393 6.438685 6.164103 2.546300 3.101552 0.000000 4.844530 2.768190 2.185377 1.107019 2.811456 2.172025 4.255873 2.791978 5.275337 4.187715 5.329896 6.439270 6.164710 3.101605 2.546088 1.765214 0.000000 7.057048 5.250664 2.180277 2.801839 1.110275 4.233796 2.179814 5.258378 2.802336 6.632904 7.855689 8.892391 8.439417 2.534967 3.095297 2.581765 3.130838 0.000000 7.058020 5.251320 2.180314 2.802198 1.110264 4.234305 2.179923 5.259171 2.802502 6.633847 7.856707 8.893491 8.440490 3.095290 2.534788 3.130810 2.582591 1.775656 0.000000 2.749183 3.172856 2.814761 2.195708 4.258679 1.109866 5.287555 2.150662 6.691639 2.799523 4.145575 4.786833 4.098301 3.135519 2.590039 3.102928 2.554064 4.791931 4.454605 0.000000 2.748435 3.173335 2.814302 2.195675 4.258110 1.109858 5.286645 2.150715 6.690705 2.799285 4.145470 4.786468 4.097637 2.589175 3.135381 2.554282 3.102927 4.453731 4.791875 1.758630 0.000000 7.770828 7.057955 2.809528 4.248381 2.178672 5.262193 1.109535 6.659531 2.181646 7.799347 9.157582 9.913929 9.134754 3.131065 2.579209 4.788527 4.449846 3.094117 2.534130 5.169232 5.461925 0.000000 7.769749 7.057260 2.809361 4.247968 2.178617 5.261592 1.109536 6.658700 2.181656 7.798337 9.156493 9.912730 9.133562 2.578522 3.131566 4.448885 4.788659 2.533949 3.094151 5.462370 5.167687 1.775294 0.000000 9.492793 7.831315 4.282972 5.307158 2.842375 6.702169 2.198202 7.834121 1.106711 9.187932 10.443518 11.437107 10.886685 4.470592 4.812710 5.197532 5.493087 2.615769 3.164496 7.077669 6.851353 3.108329 2.547838 0.000000 10.005523 8.826952 4.780241 6.091400 3.539107 7.340402 2.204144 8.642594 1.105823 9.904413 11.232164 12.097741 11.391674 4.935801 4.936422 6.265445 6.266258 3.818871 3.819164 7.469558 7.468431 2.529130 2.528983 1.787966 0.000000 9.493809 7.832208 4.283212 5.307700 2.842614 6.702807 2.198207 7.835042 1.106706 9.188978 10.444680 11.438318 10.887815 4.812555 4.470956 5.493026 5.198813 3.164725 2.616224 6.852725 7.077380 2.547670 3.108333 1.786000 1.787961 0.000000 3.337890 2.960905 6.947600 5.529173 8.089596 4.489586 9.480482 3.013444 10.656728 2.204304 1.087822 2.274389 3.330050 7.185851 7.186442 5.545541 5.545994 8.105498 8.106495 4.828101 4.828193 9.654052 9.652994 10.709884 11.619521 10.711077 0.000000 3.335766 5.303270 8.405985 7.256720 9.787855 5.855467 10.982317 4.772056 12.340222 3.339360 2.268054 1.088177 2.213268 8.428967 8.429904 7.470394 7.470993 9.951957 9.953103 5.859441 5.859110 10.997852 10.996600 12.508607 13.184770 12.509883 2.759417 0.000000 2.113093 5.631666 7.180432 6.465578 8.705110 4.927357 9.610214 4.570056 11.097888 3.267356 3.351521 2.282408 1.087142 7.004800 7.005959 6.917498 6.918127 9.049192 9.050277 4.637209 4.636384 9.478107 9.476884 11.402389 11.780716 11.403504 4.392721 2.788079 0.000000 2.8067140 0.2202948 0.2058440 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= 157 157 157 157 157 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 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= 6105 NPrTT= 30702 LenC2= 5282 LenP2D= 17455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.87D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 157 157 157 157 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.111141697784 -578.110512986050 0.000628711733 -578.336399924802 -0.225886938752 -578.358700890694 -0.022300965892 -578.422265435495 -0.063564544801 -578.424598133300 -0.002332697805 -578.425027847870 -0.000429714570 -578.425089221599 -0.000061373729 -578.425096061488 -0.000006839889 -578.425194202062 -0.000098140574 -578.425194067394 0.000000134668 -578.425194356670 -0.000000289277 -578.425194375331 -0.000000018661 -578.425194380969 -0.000000005638 -578.425194381254 -0.000000000285 -578.425194381282 -0.000000000028 -578.425194381291 -0.000000000009 -578.425194381 17 5.760770244887e+02 -2.822819126025e+03 9.308378521581e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.69802247e-01 -1.02138231e+00 -1.16452934e-02 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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002204930 0.000980543 0.000011475 0.011264088 0.080102477 0.000936304 -0.000648271 0.005523726 0.000074810 -0.002297585 0.000883405 0.000006462 0.000333046 -0.005633563 -0.000074116 0.009557342 -0.004811116 -0.000056196 0.000945047 0.000573772 0.000009028 -0.021816781 -0.070932473 -0.000821302 0.005545856 -0.002611608 -0.000038207 0.019401540 0.001972310 0.000009606 -0.010339814 -0.001680550 -0.000010979 -0.000493989 0.008646689 0.000099557 0.004590661 -0.008508972 -0.000102316 0.000244455 -0.000417072 0.002120562 0.000234709 -0.000358279 -0.002136376 0.000156539 -0.001445993 -0.000310885 0.000155835 -0.001453583 0.000279013 -0.000128707 -0.000129863 0.002024195 -0.000138289 -0.000075320 -0.002021748 -0.000765688 0.001252754 0.001332915 -0.000763266 0.001279118 -0.001306575 -0.000814777 0.000050393 -0.001261242 -0.000814937 0.000016877 0.001262629 -0.000112075 0.003661846 0.005697244 0.005922294 -0.003992520 -0.000051521 -0.000120240 0.003792218 -0.005607507 0.000839713 0.007971650 0.000092460 -0.010396748 -0.002025355 -0.000016375 -0.007335028 -0.012631514 -0.000140914 0.080102477 0.012459514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -578.432855583188 -578.432960471504 -0.000104888316 -578.432896957525 0.000063513979 -578.433013254336 -0.000116296811 -578.433016409922 -0.000003155586 -578.433109461322 -0.000093051400 -578.433109471004 -0.000000009682 -578.433109552706 -0.000000081701 -578.433109605454 -0.000000052749 -578.433109621241 -0.000000015786 -578.433109622034 -0.000000000793 -578.433109622070 -0.000000000036 -578.433109622078 -0.000000000008 -578.433109622 13 5.755039825726e+02 -2.803565869531e+03 9.215753486479e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 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 V V V V V V V V V V V V -18.847170 -18.752493 -9.993202 -9.976594 -9.969886 -9.928814 -9.928456 -9.902172 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.85925 0.95879 0.89486 1.11340 1.09228 1.20941 0.25669 0.26053 0.45174 1.13255 0.85914 0.97731 0.87287 1.34380 1.05377 0.96211 0.44699 0.21391 0.35306 1.17431 0.81422 0.72294 0.62143 0.86149 0.87744 0.91309 0.04781 0.14255 0.18620 1.17427 0.81423 0.72258 0.62147 0.84396 0.88807 0.93074 0.03801 0.10996 0.22636 1.17432 0.81423 0.72479 0.61268 0.85737 0.87732 0.91556 0.03983 0.13435 0.20130 1.17425 0.81414 0.72490 0.64833 0.86796 0.89654 0.92030 0.07091 0.14146 0.24368 1.17431 0.81428 0.72435 0.60740 0.85343 0.87930 0.91597 0.04515 0.14623 0.19589 1.17461 0.81381 0.78893 0.34924 0.92379 0.86798 0.67614 0.07729 0.02807 0.17679 1.17427 0.81436 0.72496 0.68436 0.87837 0.90392 0.91609 0.15950 0.20618 0.23381 1.17446 0.81383 0.77286 0.39825 0.96052 0.70338 0.87025 -0.07733 -0.07222 0.24041 1.17437 0.81413 0.75533 0.54173 0.89020 0.96118 0.76706 0.03466 0.17961 0.22827 1.17437 0.81423 0.75546 0.48593 0.95004 0.87983 0.79772 0.16922 -0.03414 0.26177 1.17449 0.81411 0.77790 0.46080 0.71847 0.98577 0.82702 0.03743 0.13080 0.23159 0.51351 0.30146 0.51351 0.30142 0.51207 0.27227 0.51207 0.27221 0.51323 0.29720 0.51324 0.29715 0.50620 0.24861 0.50620 0.24862 0.51413 0.29217 0.51413 0.29219 0.51080 0.27894 0.51139 0.27404 0.51081 0.27893 0.50726 0.20823 0.50934 0.23109 0.50926 0.22555 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.229380 -0.215502 -0.361462 -0.369657 -0.351751 -0.502477 -0.356319 0.123346 -0.695818 0.215592 -0.346534 -0.254428 -0.158385 0.185023 0.185065 0.215665 0.215720 0.189569 0.189615 0.245192 0.245176 0.193698 0.193683 0.210260 0.214569 0.210268 0.284513 0.259567 0.265191 0.00000 -7.34523953e-01 -1.08827301e+00 -1.18551989e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8670 -2.7661 -0.0301 3.3373 -62.5097 -83.0308 -79.7447 3.9079 0.0195 -0.0484 12.5853 -7.9357 -4.6496 3.9079 0.0195 -0.0484 -171.5696 -18.5672 -0.4945 -33.8639 -11.3717 -0.1266 -8.3413 2.5419 -0.4445 -0.2781 -5965.2840 -516.8281 -121.5223 35.4284 2.0774 48.6176 -2.4825 2.9051 -2.1415 -1071.6671 -1128.9094 -103.2172 0.5923 1.3159 0.6845 0 -578.4331096 4.845E-9 1.942E-4 9.3568796,-5.9000143,-3.4568654,2.905404,0.0145183,-0.035952 C01 [X(C11H16O2)] -0.734524 -1.088273 -0.0118552 @ -0.000450345 -0.000409264 0.000001962 0.000012296 -0.000520647 0.000008237 0.000038777 -0.000013507 -0.000000132 0.000063255 -0.000211433 -0.000001318 0.000008586 -0.000025885 0.000000371 -0.000555868 0.000625928 0.000024790 0.000010186 0.000067606 0.000001217 0.000078892 0.000051805 -0.000041233 0.000070375 0.000010987 0.000000277 -0.000041747 0.000068745 0.000007550 -0.000661684 -0.000222743 0.000000664 -0.000210998 0.000439590 0.000006450 0.000870671 0.000232729 -0.000001139 0.000001602 0.000042271 -0.000091322 0.000002241 0.000039841 0.000092456 0.000015888 0.000047599 -0.000060745 0.000016781 0.000045430 0.000061125 0.000000849 -0.000019518 -0.000096885 0.000001405 -0.000021343 0.000095523 0.000129134 -0.000116238 0.000042295 0.000133245 -0.000120583 -0.000047625 0.000003613 0.000008270 0.000073271 0.000003846 0.000010419 -0.000073460 0.000021188 -0.000089507 -0.000136657 0.000004481 0.000140601 0.000001608 0.000020639 -0.000092187 0.000134760 0.000211907 -0.000048139 -0.000001250 0.000110988 -0.000116191 -0.000001412 0.000089795 0.000195362 0.000000620 164.11649999999997 AuxInfo=1/0/N:9,7,5,3,4,12,6,11,13,8,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.1/rA:29OO1CCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6;s7;s1s8;s10;s11;s1s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000231327 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:9,7,5,3,4,12,6,11,13,8,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.1/rA:29OO1CCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6;s7;s1s8;s10;s11;s1s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14270.inp" -scrdir="/scratch/" chk=000231327-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 000231327 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 12 12 12 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 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 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 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| 0.000872 0.000194 0.003289 0.001625 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.843759e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 728.0534055380 162 376 162 49 49 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 0 164.11649999999997 AuxInfo=1/0/N:9,7,5,3,4,12,6,11,13,8,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.1/rA:29OO1CCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6;s7;s1s8;s10;s11;s1s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644191 0.000000 5.278007 4.386570 0.000000 4.402942 2.851927 1.544285 0.000000 6.758673 5.291914 1.545186 2.574633 0.000000 2.870757 2.462149 2.562124 1.538404 3.944932 0.000000 7.805231 6.767437 2.582376 3.960162 1.545451 5.144500 0.000000 2.494393 1.269150 3.935392 2.562998 5.137503 1.528600 6.482431 0.000000 9.237238 7.816975 3.960564 5.150305 2.575702 6.485319 1.544049 7.713205 0.000000 1.422393 2.371106 5.129825 3.918535 6.462888 2.568634 7.711848 1.474555 9.026957 0.000000 2.291202 3.035352 6.475367 5.179238 7.750176 3.927495 9.051343 2.622939 10.324558 1.393660 0.000000 2.287088 4.394897 7.319713 6.190910 8.710235 4.772687 9.894959 3.743989 11.258003 2.285340 1.440425 0.000000 1.399360 4.631403 6.676022 5.777711 8.157680 4.255472 9.194254 3.653390 10.634107 2.261909 2.272813 1.389226 0.000000 5.229791 4.826405 1.110840 2.183918 2.178993 2.795146 2.808906 4.224417 4.247850 5.263697 6.626179 7.348118 6.596369 0.000000 5.230771 4.826542 1.110844 2.183894 2.179032 2.795481 2.809373 4.224887 4.248252 5.264426 6.626901 7.349038 6.597419 1.776941 0.000000 4.843981 2.768080 2.185319 1.107031 2.811065 2.171988 4.255307 2.791611 5.274637 4.187228 5.329393 6.438685 6.164102 2.546300 3.101552 0.000000 4.844530 2.768190 2.185377 1.107019 2.811456 2.172026 4.255873 2.791979 5.275337 4.187715 5.329897 6.439270 6.164710 3.101605 2.546088 1.765215 0.000000 7.057048 5.250663 2.180276 2.801840 1.110274 4.233796 2.179814 5.258378 2.802336 6.632904 7.855689 8.892391 8.439416 2.534967 3.095296 2.581766 3.130838 0.000000 7.058020 5.251320 2.180314 2.802198 1.110264 4.234305 2.179923 5.259171 2.802502 6.633847 7.856707 8.893491 8.440490 3.095290 2.534788 3.130810 2.582591 1.775655 0.000000 2.749183 3.172857 2.814762 2.195708 4.258680 1.109866 5.287556 2.150662 6.691640 2.799523 4.145575 4.786833 4.098301 3.135520 2.590039 3.102928 2.554064 4.791930 4.454605 0.000000 2.748436 3.173335 2.814302 2.195674 4.258110 1.109858 5.286645 2.150715 6.690705 2.799285 4.145470 4.786469 4.097638 2.589174 3.135380 2.554281 3.102927 4.453730 4.791875 1.758631 0.000000 7.770828 7.057955 2.809527 4.248381 2.178672 5.262192 1.109536 6.659531 2.181646 7.799347 9.157582 9.913929 9.134753 3.131065 2.579209 4.788527 4.449845 3.094116 2.534130 5.169232 5.461924 0.000000 7.769749 7.057260 2.809361 4.247968 2.178616 5.261592 1.109535 6.658700 2.181657 7.798337 9.156493 9.912730 9.133562 2.578522 3.131566 4.448885 4.788659 2.533948 3.094151 5.462370 5.167686 1.775293 0.000000 9.492793 7.831314 4.282971 5.307158 2.842374 6.702169 2.198202 7.834121 1.106711 9.187932 10.443518 11.437107 10.886685 4.470592 4.812710 5.197532 5.493086 2.615769 3.164495 7.077669 6.851352 3.108329 2.547839 0.000000 10.005524 8.826953 4.780242 6.091401 3.539107 7.340403 2.204144 8.642595 1.105824 9.904414 11.232164 12.097741 11.391674 4.935801 4.936423 6.265446 6.266258 3.818871 3.819165 7.469559 7.468431 2.529130 2.528984 1.787967 0.000000 9.493809 7.832208 4.283212 5.307701 2.842614 6.702808 2.198207 7.835043 1.106706 9.188978 10.444680 11.438319 10.887815 4.812556 4.470956 5.493027 5.198813 3.164725 2.616224 6.852725 7.077380 2.547670 3.108334 1.786000 1.787962 0.000000 3.337890 2.960905 6.947601 5.529172 8.089596 4.489586 9.480482 3.013444 10.656728 2.204304 1.087822 2.274389 3.330050 7.185851 7.186442 5.545540 5.545994 8.105498 8.106495 4.828101 4.828193 9.654052 9.652994 10.709884 11.619522 10.711077 0.000000 3.335765 5.303270 8.405985 7.256719 9.787855 5.855466 10.982317 4.772056 12.340222 3.339359 2.268054 1.088177 2.213267 8.428966 8.429904 7.470393 7.470993 9.951957 9.953103 5.859441 5.859110 10.997851 10.996600 12.508607 13.184770 12.509883 2.759417 0.000000 2.113092 5.631667 7.180432 6.465577 8.705110 4.927357 9.610214 4.570056 11.097888 3.267356 3.351521 2.282409 1.087143 7.004800 7.005958 6.917497 6.918128 9.049192 9.050276 4.637209 4.636384 9.478107 9.476883 11.402389 11.780716 11.403503 4.392721 2.788079 0.000000 C11H16O2 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 0 164.11649999999997 AuxInfo=1/0/N:9,7,5,3,4,12,6,11,13,8,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.1/rA:29OO1CCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6;s7;s1s8;s10;s11;s1s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8067137 0.2202948 0.2058440 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= 6105 NPrTT= 30702 LenC2= 5282 LenP2D= 17455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.87D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.125456134062 -578.075890963727 0.049565170335 -578.320243192801 -0.244352229075 -578.323516954896 -0.003273762095 -578.400601958305 -0.077085003409 -578.431701973932 -0.031100015627 -578.432701088801 -0.000999114869 -578.433001762648 -0.000300673847 -578.433016717475 -0.000014954827 -578.433108086012 -0.000091368537 -578.433106875120 0.000001210891 -578.433108390908 -0.000001515787 -578.433108370628 0.000000020280 -578.433108412268 -0.000000041641 -578.433108414134 -0.000000001865 -578.433108414209 -0.000000000075 -578.433108414227 -0.000000000019 -578.433108414231 -0.000000000003 -578.433108414 18 5.755039829535e+02 -2.803565816821e+03 9.215753199155e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340067. 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= 13203 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= 6.15D-15 1.11D-09 XBig12= 2.61D+02 1.21D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.15D-15 1.11D-09 XBig12= 1.08D+02 2.58D+00. 87 vectors produced by pass 2 Test12= 6.15D-15 1.11D-09 XBig12= 6.24D-01 1.16D-01. 86 vectors produced by pass 3 Test12= 6.15D-15 1.11D-09 XBig12= 3.28D-04 2.41D-03. 47 vectors produced by pass 4 Test12= 6.15D-15 1.11D-09 XBig12= 4.81D-08 1.98D-05. 4 vectors produced by pass 5 Test12= 6.15D-15 1.11D-09 XBig12= 3.37D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 6.15D-15 1.11D-09 XBig12= 4.78D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 400 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.463 -11.143 121.650 -0.014 -0.005 77.948 257.944 -32.734 259.630 -0.039 -0.013 129.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1042.800S Wed Jan 3 13:55:37 2018 -18.84717 -18.75249 -9.99320 -9.97659 -9.96989 -9.92881 -9.92846 -9.90217 -9.88584 -9.88536 -9.88480 -9.88218 -9.87614 -1.03433 -0.94596 -0.74901 -0.72948 -0.71332 -0.69191 -0.64825 -0.59749 -0.55863 -0.55508 -0.51904 -0.50858 -0.50082 -0.45905 -0.42892 -0.42366 -0.41385 -0.39612 -0.38888 -0.37869 -0.37392 -0.36142 -0.35960 -0.34413 -0.33514 -0.32738 -0.32512 -0.30237 -0.29676 -0.27916 -0.27776 -0.26966 -0.26849 -0.26720 -0.22528 -0.20400 -0.09763 -0.02092 0.03443 0.06008 0.08477 0.09237 0.09896 0.10407 0.11086 0.11863 0.12672 0.13592 0.14326 0.14837 0.15301 0.15413 0.17244 0.17902 0.18223 0.18337 0.19702 0.19856 0.20439 0.22118 0.22467 0.22873 0.24177 0.24839 0.24863 0.25824 0.25971 0.26748 0.27486 0.28185 0.29279 0.29652 0.30827 0.31192 0.31278 0.31949 0.33003 0.34564 0.35302 0.35686 0.36200 0.36666 0.37650 0.38995 0.39840 0.42716 0.43581 0.43841 0.44777 0.46655 0.47479 0.49590 0.50348 0.52191 0.53052 0.54071 0.56418 0.57682 0.59642 0.63388 0.68787 0.72035 0.75274 0.76274 0.79075 0.81601 0.85100 0.85880 0.88696 0.89988 0.91706 0.93293 0.94670 0.95483 0.99830 0.99856 1.00317 1.04623 1.07777 1.08643 1.08941 1.09538 1.11295 1.13981 1.14862 1.15550 1.18009 1.19320 1.19422 1.22870 1.29784 1.34695 1.40735 1.52506 1.65414 1.71160 22.33709 22.41672 22.51829 22.53690 22.57883 22.61549 22.63854 22.66456 22.68655 22.69187 22.70588 41.48478 41.53988 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.229380 -0.215503 -0.361461 -0.369655 -0.351750 -0.502476 -0.356318 0.123348 -0.695818 0.215589 -0.346535 -0.254428 -0.158384 0.185023 0.185064 0.215664 0.215720 0.189568 0.189614 0.245191 0.245175 0.193698 0.193683 0.210260 0.214569 0.210269 0.284513 0.259567 0.265190 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.229380 -0.215503 0.008626 0.061729 0.027433 -0.012110 0.031063 0.123348 -0.060721 0.215589 -0.062021 0.005139 0.106806 0.00000 7.36166363e-01 -1.08722934e+00 -9.23206830e-06 1.76462711e+02 -1.11433508e+01 1.21650076e+02 -1.38272545e-02 -5.00990196e-03 7.79481852e+01 -0.0009 0.0004 0.0009 5.1123 8.2825 13.6401 24.8227 39.2572 51.5425 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 24.7609 39.0498 51.5380 69.1200 87.9564 117.1852 125.1793 141.5652 179.6710 201.9918 233.7977 239.8880 328.4315 419.1812 434.5614 497.0308 512.2701 589.0321 641.2045 719.5567 734.3056 742.6655 751.8823 791.9523 842.1483 863.2780 869.9514 876.2347 891.1335 906.2596 977.8102 980.6093 1008.1413 1013.6135 1041.8742 1061.2395 1072.3670 1084.3448 1097.9966 1119.8494 1133.7089 1190.2369 1190.8320 1220.5228 1238.2250 1251.4330 1278.3846 1289.3967 1293.2110 1294.4342 1333.9567 1356.8669 1361.3402 1367.6821 1389.0050 1426.0106 1458.5666 1461.4887 1463.9541 1471.5714 1476.6930 1480.4712 1487.9567 1558.6489 1580.0199 2947.4662 2954.7175 2965.4523 2966.6231 2969.3784 2985.0928 2992.4140 3001.2425 3009.1090 3028.0737 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2.7896 1.3846 1.3285 6.1023 1.3502 1.3589 1.3705 1.3394 1.3942 1.4147 9.5490 12.6365 5.4209 5.4467 5.4869 5.4985 5.3855 5.7638 5.5924 5.8415 5.8562 5.9653 6.0697 6.0972 6.0987 6.6810 6.8071 6.9576 0.0861 0.0157 0.8404 1.5678 3.3192 1.0678 1.2230 0.2076 1.5417 5.0932 0.0076 2.6300 2.9960 2.7513 2.4405 6.1599 0.5190 9.5581 0.2326 15.7628 0.0890 10.5684 84.9536 9.4427 18.9289 36.2407 1.2981 0.0760 6.6767 1.4773 1.4480 28.4106 39.0027 11.8388 10.2746 19.5548 0.3234 0.8129 0.0020 9.4001 14.9423 4.3717 0.0912 6.2395 0.0038 53.8954 0.0085 0.0021 41.4549 0.6100 16.2468 4.6945 1.5523 14.6441 10.7669 21.1109 96.0721 0.2386 0.9763 2.5659 12.3197 4.9252 21.3706 119.8906 83.7583 7.1504 9.3664 77.7498 33.5778 32.5219 2.5152 32.5745 2.7782 3.4325 38.1198 58.1148 107.0057 54.6213 1.8370 0.7632 0.4370 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.13 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 -0.17 0.00 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