Gaussian 09 GINC-KIMIK2028 CBGUSER 000289826 EM64L-G09RevD.01 13-Apr-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 184.14919999999995 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,7,15,8,4,5,9,2,3,1/E:(2,3)(4,5)(6,7)(10,11)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29O1C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;;s6s7;s4s8;s5s8;s4;s5;s8;s1s9;s6;s7;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10331.inp" -scrdir="/scratch/" chk=000289826.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 000289826 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 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 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 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 R30 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 3 4 6 5 7 10 12 11 13 9 16 9 17 10 11 14 15 18 19 20 21 22 23 24 25 26 27 28 29 1.216 1.4781 1.3785 1.4496 1.4369 1.3896 1.4235 1.5045 1.3666 1.5043 1.3844 1.0754 1.4397 1.0756 1.3713 1.4287 1.5072 1.4676 1.1 1.1005 1.1004 1.1004 1.099 1.1011 1.0971 1.1011 1.1 1.1 1.0975 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 10 3 3 11 2 2 9 3 3 9 10 10 11 6 6 7 4 4 8 5 5 8 4 4 4 20 20 21 5 5 5 23 23 24 8 8 8 26 26 27 1 1 9 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 4 6 6 5 7 7 10 12 12 11 13 13 9 16 16 9 17 17 11 14 14 7 15 15 8 18 18 8 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 9 29 29 129.4593 105.7549 124.7858 127.314 107.6112 125.0748 126.9227 119.2633 113.814 127.2873 115.5934 117.1193 109.0011 124.1489 126.85 109.062 128.2022 122.7357 128.9916 117.0324 113.976 108.5707 126.6998 124.7295 129.9658 114.1267 115.9075 130.0593 116.0834 113.8573 111.0408 111.0347 113.8166 107.222 106.6859 106.6882 111.108 113.4541 111.1132 106.9218 106.9846 106.9193 111.127 111.1319 113.4247 107.1718 106.8262 106.8248 123.5366 120.7032 115.7602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 2 2 12 12 2 2 2 10 10 10 3 3 13 13 3 3 3 11 11 11 2 2 16 16 3 3 17 17 11 11 14 14 10 10 14 14 10 10 10 11 11 11 6 6 7 7 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 5 7 5 7 10 12 10 12 9 16 9 16 11 13 11 13 9 17 9 17 8 18 8 18 20 21 22 20 21 22 8 19 8 19 23 24 25 23 24 25 7 15 7 15 6 15 6 15 4 18 4 18 5 19 5 19 26 27 28 26 27 28 1 29 1 29 -0.0171 179.9875 179.9903 -0.005 -0.0139 179.9938 179.9773 -0.0149 0.0061 -179.9913 -179.9869 0.0157 0.0328 -179.9715 -179.9726 0.0231 0.0022 -179.9968 -179.9932 0.0077 0.0132 -179.9846 -179.9942 0.008 -120.4716 120.3319 -0.0691 59.5352 -59.6614 179.9377 -0.0077 179.9927 179.9966 -0.0029 -59.546 179.9512 59.4477 120.4501 -0.0527 -120.5561 -0.0048 179.9931 179.9924 -0.0097 0.0016 -179.9964 -179.9993 0.0027 0.0155 -179.9867 -179.9929 0.0048 -0.0232 179.9764 179.9851 -0.0154 -120.3131 120.4329 0.059 59.6797 -59.5743 -179.9482 179.9993 -0.0003 -0.0031 179.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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= 7021 NPrTT= 35868 LenC2= 6522 LenP2D= 22065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.52D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00670 0.00706 0.00708 0.01195 0.01433 0.01557 0.01576 0.01579 0.01615 0.01641 0.01748 0.01830 0.01896 0.01983 0.02011 0.02056 0.02098 0.02210 0.02316 0.03562 0.06905 0.07017 0.07095 0.07186 0.07244 0.07348 0.09257 0.14446 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16130 0.16584 0.18265 0.22101 0.22904 0.23057 0.23687 0.24351 0.24884 0.25002 0.25006 0.25099 0.28980 0.31514 0.31744 0.31914 0.32133 0.32715 0.33460 0.33564 0.33593 0.33628 0.33640 0.33668 0.33687 0.33693 0.33833 0.33987 0.34055 0.34738 0.35917 0.36540 0.37083 0.38523 0.39815 0.40648 0.41044 0.44272 0.47110 0.49956 0.51054 0.54640 0.74302 RFO step: Lambda=-4.38597044D-06. 1 2 3 0.00127173 0.00000614 0.00000000 0.00000566 0.00000035 0.00000035 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 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.39160 2.85621 2.67923 2.70153 2.70308 2.67363 2.69292 2.88331 2.66294 2.87906 2.68920 2.06049 2.70580 2.05849 2.66786 2.69539 2.88492 2.77154 2.07833 2.07774 2.09043 2.09046 2.07436 2.08924 2.08182 2.08923 2.09079 2.09077 2.08257 2.11668 2.23882 1.85438 2.18998 2.24882 1.86777 2.16659 2.20479 2.08932 1.98908 2.20602 2.04234 2.03483 1.89978 2.21176 2.17165 1.89886 2.22075 2.16358 2.23191 2.04207 2.00921 1.90399 2.17272 2.20648 2.29293 1.99027 1.99999 2.28468 2.00587 1.99264 1.92311 1.92307 1.98091 1.86579 1.88341 1.88339 1.93579 1.94780 1.93581 1.88823 1.86507 1.88824 1.93442 1.93445 1.95684 1.86541 1.88464 1.88467 2.17961 2.09992 2.00357 0.00000 3.14157 -3.14149 0.00008 -0.00011 -3.14151 3.14136 -0.00004 -0.00021 3.14156 3.14148 0.00006 0.00010 -3.14156 -3.14147 0.00006 0.00008 3.14150 -3.14153 -0.00011 0.00007 -3.14152 3.14148 -0.00011 -2.11613 2.11242 -0.00183 1.02563 -1.02900 3.13993 -0.00003 3.14156 -3.14156 0.00002 -1.03503 3.14140 1.03461 2.10651 -0.00025 -2.10704 0.00027 -3.14127 -3.14150 0.00016 -0.00021 3.14132 3.14154 -0.00011 0.00006 -3.14153 3.14156 -0.00004 -0.00009 3.14151 -3.14158 0.00002 -2.10662 2.10824 0.00079 1.03489 -1.03343 -3.14089 -3.13446 -0.00697 0.00721 3.13469 -0.00006 0.00005 0.00011 0.00008 0.00004 0.00002 0.00013 0.00001 0.00005 -0.00001 -0.00006 0.00004 0.00003 0.00006 0.00002 0.00012 -0.00001 0.00016 0.00000 -0.00001 0.00004 0.00005 0.00000 0.00004 0.00005 0.00004 0.00004 0.00004 0.00005 0.00018 0.00001 -0.00004 0.00003 0.00002 0.00002 -0.00003 -0.00003 0.00015 -0.00012 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00007 0.00006 -0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00001 -0.00002 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00050 0.00049 -0.00051 0.00049 0.00076 0.00013 -0.00039 0.00008 0.00022 -0.00017 0.00034 0.00023 -0.00010 0.00036 -0.00017 0.00004 0.00032 -0.00002 -0.00012 0.00009 0.00036 -0.00045 0.00003 0.00009 -0.00008 -0.00009 -0.00004 -0.00010 -0.00014 -0.00010 -0.00008 -0.00008 -0.00016 -0.00013 0.00030 0.00012 -0.00042 -0.00009 -0.00021 0.00030 -0.00022 -0.00006 0.00028 -0.00022 0.00010 0.00012 0.00002 -0.00014 0.00011 0.00021 0.00026 -0.00047 -0.00016 0.00028 -0.00012 -0.00015 0.00035 -0.00020 0.00011 -0.00017 0.00006 0.00028 0.00000 -0.00028 -0.00021 -0.00020 -0.00007 0.00001 0.00025 0.00025 -0.00018 0.00002 -0.00018 0.00021 -0.00005 0.00021 -0.00007 -0.00007 -0.00007 -0.00010 0.00016 0.00017 -0.00015 -0.00046 0.00067 0.00000 -0.00001 -0.00007 -0.00008 0.00001 -0.00003 0.00009 0.00005 0.00022 0.00000 0.00015 -0.00007 -0.00002 -0.00003 0.00000 -0.00001 -0.00008 0.00009 -0.00010 0.00007 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00026 0.00014 -0.00001 0.00023 0.00010 0.00002 0.00001 0.00003 0.00002 0.00011 -0.00004 -0.00019 0.00010 -0.00005 -0.00020 -0.00028 -0.00032 -0.00006 -0.00011 0.00022 0.00027 0.00006 0.00010 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00010 0.00013 0.00001 -0.00009 0.00013 0.00002 -0.00662 0.00644 -0.00668 0.00639 -0.00090 -0.00010 0.00045 0.00011 -0.00011 0.00012 -0.00015 -0.00027 0.00007 -0.00045 0.00004 0.00002 -0.00022 0.00010 0.00006 0.00014 -0.00044 0.00072 -0.00004 -0.00012 0.00016 0.00016 0.00005 0.00016 0.00024 0.00017 0.00016 0.00016 0.00027 0.00038 -0.00025 -0.00021 0.00047 0.00007 0.00032 -0.00038 0.00020 0.00037 -0.00057 0.00024 -0.00020 -0.00004 -0.00004 0.00003 0.00000 -0.00032 -0.00019 0.00051 0.00016 -0.00025 0.00009 0.00025 -0.00029 0.00005 -0.00012 0.00015 -0.00003 -0.00029 0.00002 0.00026 0.00020 0.00019 0.00015 -0.00006 -0.00026 -0.00026 0.00022 -0.00014 0.00022 -0.00018 0.00004 -0.00018 0.00007 0.00007 0.00000 0.00012 -0.00013 -0.00013 0.00028 0.00077 -0.00103 0.00000 0.00002 0.00002 0.00004 0.00002 0.00003 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-0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00008 -0.00005 -0.00001 -0.00001 0.00004 -0.00012 0.00004 0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00007 0.00002 0.00003 0.00003 0.00013 0.00031 -0.00035 0.00000 0.00001 -0.00005 -0.00004 0.00003 0.00000 0.00008 0.00006 0.00018 -0.00003 0.00014 -0.00007 -0.00003 -0.00001 -0.00004 -0.00002 -0.00012 0.00007 -0.00011 0.00008 -0.00003 -0.00002 0.00000 0.00001 -0.00008 -0.00001 -0.00004 -0.00010 -0.00003 -0.00007 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00002 0.00005 -0.00026 -0.00033 -0.00006 -0.00013 0.00023 0.00030 0.00005 0.00012 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00732 0.00714 -0.00740 0.00706 2.39146 2.85624 2.67929 2.70171 2.70319 2.67358 2.69311 2.88327 2.66291 2.87897 2.68907 2.06055 2.70590 2.05857 2.66781 2.69562 2.88483 2.77181 2.07832 2.07771 2.09051 2.09054 2.07437 2.08931 2.08192 2.08930 2.09086 2.09085 2.08267 2.11692 2.23887 1.85430 2.19002 2.24879 1.86788 2.16651 2.20477 2.08963 1.98879 2.20604 2.04224 2.03491 1.89976 2.21166 2.17177 1.89875 2.22082 2.16362 2.23191 2.04209 2.00918 1.90409 2.17277 2.20633 2.29292 1.99025 2.00002 2.28467 2.00589 1.99262 1.92310 1.92306 1.98099 1.86574 1.88340 1.88338 1.93583 1.94768 1.93585 1.88825 1.86506 1.88826 1.93442 1.93445 1.95677 1.86543 1.88467 1.88470 2.17974 2.10023 2.00322 0.00000 3.14158 -3.14154 0.00004 -0.00008 -3.14151 3.14145 0.00002 -0.00003 3.14153 -3.14157 -0.00001 0.00007 -3.14157 -3.14151 0.00003 -0.00004 3.14157 3.14155 -0.00003 0.00004 -3.14154 3.14148 -0.00011 -2.11621 2.11242 -0.00187 1.02553 -1.02903 3.13987 -0.00001 3.14157 -3.14156 0.00002 -1.03504 3.14141 1.03465 2.10651 -0.00023 -2.10699 0.00001 3.14159 -3.14155 0.00003 0.00002 -3.14156 -3.14159 0.00001 0.00007 -3.14153 3.14158 -0.00002 -0.00009 3.14152 3.14159 0.00001 -2.10662 2.10823 0.00078 1.03490 -1.03344 -3.14088 3.14141 0.00017 -0.00019 -3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000512 0.000091 0.009074 0.001272 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.988419e-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 R30 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 3 4 6 5 7 10 12 11 13 9 16 9 17 10 11 14 15 18 19 20 21 22 23 24 25 26 27 28 29 1.2656 1.5114 1.4178 1.4296 1.4304 1.4148 1.425 1.5258 1.4092 1.5235 1.4231 1.0904 1.4318 1.0893 1.4118 1.4263 1.5266 1.4666 1.0998 1.0995 1.1062 1.1062 1.0977 1.1056 1.1017 1.1056 1.1064 1.1064 1.102 1.1201 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0002 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 3 3 4 2 2 5 2 2 10 3 3 11 2 2 9 3 3 9 10 10 11 6 6 7 4 4 8 5 5 8 4 4 4 20 20 21 5 5 5 23 23 24 8 8 8 26 26 27 1 1 9 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 4 6 6 5 7 7 10 12 12 11 13 13 9 16 16 9 17 17 11 14 14 7 15 15 8 18 18 8 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 9 29 29 128.2752 106.2484 125.4764 128.8478 107.0155 124.1367 126.3253 119.709 113.9657 126.3954 117.0176 116.587 108.8491 126.7246 124.4263 108.7964 127.2394 123.9641 127.8788 117.0019 115.1193 109.0906 124.4875 126.4219 131.375 114.0343 114.5907 130.9025 114.9277 114.1698 110.1859 110.1839 113.4977 106.9019 107.9112 107.9102 110.9124 111.6007 110.9137 108.1874 106.8604 108.188 110.8341 110.8356 112.1187 106.8801 107.9821 107.9835 124.8823 120.3165 114.7963 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 2 2 12 12 2 2 2 10 10 10 3 3 13 13 3 3 3 11 11 11 2 2 16 16 3 3 17 17 11 11 14 14 10 10 14 14 10 10 10 11 11 11 6 6 7 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 5 7 5 7 10 12 10 12 9 16 9 16 11 13 11 13 9 17 9 17 8 18 8 18 20 21 22 20 21 22 8 19 8 19 23 24 25 23 24 25 7 15 7 15 6 15 6 15 4 18 4 18 5 19 5 19 26 27 28 26 27 28 1 29 1 -0.0002 179.9988 -179.9943 0.0046 -0.0062 -179.9952 179.9869 -0.0021 -0.0121 179.998 -180.0065 0.0036 0.0056 -179.9979 -179.9932 0.0033 0.0046 179.9949 180.0036 -0.006 0.0038 -179.996 179.9934 -0.0065 -121.2454 121.0328 -0.1049 58.7643 -58.9575 179.9048 -0.0018 179.9979 -179.9984 0.0013 -59.3029 179.9887 59.2788 120.694 -0.0144 -120.7244 0.0153 180.0188 -179.9945 0.0089 -0.0123 -180.0158 -180.003 -0.0066 0.0037 -179.9965 179.9982 -0.002 -0.0049 179.9954 180.0006 0.0009 -120.7006 120.7935 0.045 59.2946 -59.2114 -179.9598 180.4089 -0.3995 0.413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0005 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 0 184.14919999999995 AuxInfo=1/0/N:14,12,13,10,11,6,7,15,8,4,5,9,2,3,1/E:(2,3)(4,5)(6,7)(10,11)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29O1C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;;s6s7;s4s8;s5s8;s4;s5;s8;s1s9;s6;s7;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.662068 0.000000 4.302513 1.478098 0.000000 5.997390 1.378530 2.583609 0.000000 5.455764 2.612353 1.436902 3.226176 0.000000 3.648464 1.449574 2.334433 2.506330 3.736782 0.000000 2.964448 2.314903 1.389636 3.661305 2.508116 2.293221 0.000000 7.432735 3.132862 3.156909 2.532669 2.534089 4.581012 4.545120 0.000000 2.367353 2.307533 2.304465 3.630173 3.694178 1.384430 1.439682 5.241065 0.000000 7.140841 2.506871 3.173057 1.423501 3.171041 3.845753 4.492376 1.371273 4.807041 0.000000 6.750276 3.162012 2.512236 3.184622 1.366559 4.530779 3.785828 1.428675 4.807962 2.527225 0.000000 6.587359 2.488244 3.917054 1.504467 4.718543 2.943472 4.755320 3.790841 4.302154 2.453407 4.650311 0.000000 5.499110 3.912723 2.489032 4.703687 1.504345 4.770260 2.893634 3.840335 4.313421 4.650823 2.450463 6.179033 0.000000 8.922683 4.617792 4.628393 3.840185 3.794932 6.059226 6.007601 1.507219 6.747984 2.455770 2.462285 4.853777 4.857587 0.000000 1.215996 3.736367 3.714718 5.002332 5.039964 2.549309 2.575646 6.708354 1.467598 6.243228 6.226701 5.451594 5.414498 8.215100 0.000000 4.128089 2.237806 3.372341 2.850005 4.737074 1.075373 3.337834 5.231667 2.204264 4.272422 5.399803 2.702260 5.833564 6.645183 2.923571 0.000000 2.800342 3.367601 2.221848 4.685779 2.899441 3.313297 1.075562 5.250446 2.214550 5.394864 4.263339 5.826204 2.700353 6.641104 2.873256 4.319530 0.000000 8.086825 3.425204 4.252917 2.125205 4.248618 4.629424 5.542169 2.099651 5.726345 1.100013 3.460713 2.508400 5.709593 2.561367 7.122023 4.855628 6.473002 0.000000 7.541510 4.251035 3.456458 4.255314 2.097849 5.593196 4.604996 2.126963 5.757388 3.432661 1.100478 5.693948 2.560276 2.513727 7.131557 6.487759 4.892939 4.222012 0.000000 7.289460 3.221185 4.577092 2.159398 5.262745 3.702120 5.458682 4.063405 5.034235 2.741661 5.053915 1.100378 6.730430 4.937983 6.156469 3.415056 6.514019 2.521317 6.040276 0.000000 7.287456 3.220319 4.576375 2.159328 5.262659 3.700485 5.457426 4.064162 5.032526 2.742498 5.054343 1.100387 6.730343 4.939105 6.154435 3.413212 6.512751 2.522783 6.040917 1.771633 0.000000 5.991904 2.629519 4.102610 2.192388 5.161865 2.490598 4.635665 4.688136 3.866569 3.419242 5.350906 1.099005 6.532248 5.864818 4.801479 1.894252 5.703865 3.598929 6.435196 1.764396 1.764430 0.000000 5.150260 4.206401 2.782722 5.124577 2.160656 4.869803 2.849428 4.511249 4.241405 5.216330 3.189126 6.545267 1.101072 5.564862 5.190389 5.930164 2.453900 6.282204 3.333976 7.233320 7.012836 6.798383 0.000000 6.569250 4.779719 3.444311 5.372102 2.186418 5.769867 3.985624 3.991650 5.396239 5.045792 2.572516 6.874919 1.097090 4.696323 6.511398 6.816515 3.769584 6.026698 2.195136 7.361706 7.362132 7.348273 1.766115 0.000000 5.149089 4.205663 2.782092 5.124123 2.160718 4.868733 2.848439 4.511845 4.240247 5.216429 3.189803 6.544606 1.101068 5.565901 5.189163 5.929016 2.452992 6.282378 3.335059 7.012784 7.232549 6.797139 1.770029 1.766084 0.000000 9.303986 5.180199 5.038643 4.510172 4.069891 6.612561 6.375960 2.162577 7.209392 3.192978 2.752433 5.559570 4.945412 1.099959 8.661536 7.245784 6.921663 3.332908 2.529946 5.506560 5.785570 6.545849 5.793310 4.642586 5.517319 0.000000 9.303240 5.180316 5.038178 4.510811 4.069179 6.612617 6.375277 2.162635 7.209015 3.193735 2.751734 5.560640 4.944410 1.099955 8.661048 7.246115 6.920684 3.334143 2.528831 5.785381 5.508933 6.547109 5.515066 4.641765 5.793233 1.770376 0.000000 9.539736 5.020565 5.316538 3.989918 4.686743 6.407698 6.705580 2.188955 7.270919 2.575708 3.423236 4.690804 5.863909 1.097530 8.731192 6.838317 7.438701 2.194887 3.601771 4.633557 4.634552 5.768859 6.546047 5.771216 6.547236 1.764483 1.764463 0.000000 2.017072 4.168451 4.483787 5.274345 5.880685 2.777206 3.521568 7.273236 2.186596 6.621839 6.971092 5.417296 6.408117 8.773151 1.104064 2.723579 3.950082 7.388153 7.939993 6.086357 6.084136 4.591186 6.215632 7.503441 6.214373 9.269576 9.269282 9.176914 0.000000 1.0453138 0.4089859 0.2955987 -9.91516 -9.91170 -9.90929 -9.90824 -9.90165 -9.90083 -9.90062 -9.89645 -9.89377 -9.88580 -0.96349 -0.81214 -0.77457 -0.75224 -0.72031 -0.65810 -0.64792 -0.63999 -0.62588 -0.57793 -0.56007 -0.53335 -0.49734 -0.48308 -0.46660 -0.42905 -0.41770 -0.39954 -0.39779 -0.38619 -0.38194 -0.38166 -0.37818 -0.36056 -0.35751 -0.35729 -0.35089 -0.33318 -0.32683 -0.32489 -0.32373 -0.31405 -0.29665 -0.28702 -0.25790 -0.21555 -0.19243 -0.18205 -0.10891 -0.06981 -0.04771 0.05447 0.06984 0.07576 0.08216 0.08947 0.09626 0.09681 0.11548 0.12030 0.12680 0.14017 0.14285 0.14697 0.15090 0.16218 0.16542 0.16980 0.17871 0.18327 0.18876 0.19674 0.21758 0.22696 0.23085 0.23679 0.24278 0.25051 0.25140 0.26042 0.27230 0.27663 0.28746 0.29250 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0.92183 0.70399 -0.11415 -0.10966 0.18872 1.17443 0.81372 0.76651 0.37096 0.94790 0.91775 0.70780 -0.11793 -0.17159 0.18423 1.17431 0.81391 0.74423 0.59188 0.90459 0.95079 0.77758 0.20525 0.19708 0.26682 1.17429 0.81390 0.74215 0.62142 0.91411 0.94388 0.78262 0.16266 0.19595 0.25530 1.17444 0.81385 0.76651 0.35818 0.91369 0.94361 0.71583 -0.13626 -0.33851 0.18052 1.17436 0.81389 0.75876 0.40448 0.92151 0.92253 0.77400 -0.11343 -0.24908 0.23503 1.17431 0.81388 0.74737 0.56206 0.91915 0.93058 0.79616 0.21363 0.19835 0.26250 1.17431 0.81389 0.74719 0.56402 0.93302 0.91683 0.79681 0.18302 0.22608 0.26690 1.17415 0.81425 0.72266 0.73782 0.94766 0.87610 0.92719 0.25090 0.15099 0.22486 1.17415 0.81425 0.72337 0.74063 0.94228 0.87640 0.93154 0.25174 0.16119 0.23090 1.17417 0.81425 0.72469 0.74414 0.87546 0.94359 0.92791 0.14963 0.25542 0.23141 1.17453 0.81388 0.79208 0.47067 0.92885 0.93001 0.67408 0.13755 0.16695 0.16791 0.52317 0.22839 0.51943 0.19158 0.51657 0.26788 0.51630 0.26746 0.50904 0.25028 0.50902 0.25027 0.51546 0.24343 0.50852 0.24585 0.51549 0.24567 0.50853 0.24583 0.50958 0.25274 0.50959 0.25275 0.51456 0.25796 0.52155 0.30884 -6.0108 1.6428 -0.0024 6.2313 -98.5691 -75.5344 -91.6867 7.5881 -0.0003 -0.0012 -9.9724 13.0624 -3.0900 7.5881 -0.0003 -0.0012 -126.2521 3.0525 -0.0186 -0.1095 36.3459 -0.0648 9.5641 -1.3216 -0.0056 0.0167 -3712.8999 -1373.0857 -117.3600 183.5828 -0.8052 -1.7087 0.1203 -0.6971 0.1321 -753.7643 -570.1406 -265.0405 0.1028 -0.2110 -5.4586 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 0 184.14919999999995 AuxInfo=1/0/N:14,12,13,10,11,6,7,15,8,4,5,9,2,3,1/E:(2,3)(4,5)(6,7)(10,11)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29O1C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;;s6s7;s4s8;s5s8;s4;s5;s8;s1s9;s6;s7;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.738703 0.000000 4.400198 1.511439 0.000000 6.112877 1.417787 2.636163 0.000000 5.541946 2.653813 1.430407 3.286900 0.000000 3.723745 1.429586 2.353150 2.531100 3.751177 0.000000 3.042682 2.353234 1.414825 3.733824 2.513793 2.325543 0.000000 7.564975 3.199118 3.192678 2.585223 2.579211 4.627884 4.605595 0.000000 2.423993 2.320206 2.314601 3.689524 3.691221 1.423064 1.431847 5.295940 0.000000 7.246609 2.536626 3.198408 1.425032 3.216221 3.860671 4.541580 1.411772 4.845407 0.000000 6.874086 3.214884 2.534530 3.229953 1.409167 4.562616 3.831617 1.426341 4.841181 2.549570 0.000000 6.723957 2.546038 3.997793 1.525782 4.801091 3.007956 4.858890 3.858562 4.404016 2.474888 4.713348 0.000000 5.610021 3.981388 2.519356 4.788207 1.523535 4.818260 2.922389 3.886699 4.334268 4.711366 2.495725 6.287398 0.000000 9.076989 4.699640 4.686447 3.896903 3.869366 6.122200 6.090035 1.526632 6.822401 2.506145 2.492744 4.916024 4.929305 0.000000 1.265582 3.733103 3.735944 5.040087 5.051789 2.557281 2.587441 6.762519 1.466634 6.269719 6.270421 5.520102 5.460016 8.289014 0.000000 4.147707 2.257611 3.417338 2.917954 4.784877 1.090366 3.370874 5.330194 2.229004 4.339806 5.472425 2.810710 5.903174 6.759828 2.886583 0.000000 2.907720 3.417516 2.248021 4.766210 2.894101 3.366589 1.089307 5.302743 2.231485 5.446318 4.300931 5.941156 2.704327 6.714892 2.924314 4.369153 0.000000 8.197899 3.459448 4.281459 2.125306 4.291035 4.655761 5.596482 2.120121 5.776723 1.099806 3.472105 2.523012 5.765033 2.587745 7.157123 4.939918 6.528375 0.000000 7.652771 4.300096 3.467192 4.302473 2.121479 5.619338 4.634429 2.127805 5.777119 3.465464 1.099493 5.759053 2.580440 2.552895 7.165332 6.555237 4.908528 4.245140 0.000000 7.435176 3.276223 4.649447 2.171761 5.333584 3.773434 5.559664 4.109811 5.141036 2.748330 5.097802 1.106209 6.825700 4.974184 6.235916 3.538211 6.625121 2.520263 6.086492 0.000000 7.430978 3.274974 4.648360 2.171748 5.333188 3.771206 5.557933 4.110987 5.138825 2.749725 5.098237 1.106226 6.825120 4.976087 6.233448 3.535644 6.623410 2.522839 6.087127 1.777354 0.000000 6.130054 2.675555 4.184928 2.206476 5.239507 2.566397 4.743883 4.752582 3.982073 3.434241 5.413428 1.097704 6.641859 5.926145 4.879886 2.012895 5.828581 3.610527 6.498017 1.782006 1.782008 0.000000 5.259430 4.276246 2.817991 5.213368 2.178512 4.922821 2.879008 4.562911 4.263818 5.280031 3.237251 6.659695 1.105579 5.640810 5.240650 5.998234 2.458368 6.342232 3.358162 7.335488 7.116229 6.915828 0.000000 6.694051 4.824217 3.454576 5.419227 2.184160 5.800559 4.014024 3.985521 5.413680 5.064829 2.570618 6.944191 1.101651 4.715521 6.561206 6.871653 3.786433 6.036366 2.172560 7.413588 7.413440 7.422823 1.787808 0.000000 5.261389 4.276110 2.817841 5.213308 2.178525 4.922653 2.878739 4.563103 4.263506 5.280107 3.237445 6.659643 1.105574 5.641082 5.240193 5.998078 2.457997 6.342330 3.358451 7.117318 7.334859 6.915269 1.775847 1.787810 0.000000 9.460826 5.264975 5.096970 4.572080 4.144001 6.678102 6.457636 2.180870 7.283083 3.246378 2.784257 5.627991 5.014305 1.106397 8.737758 7.361856 6.992700 3.365553 2.571206 5.549366 5.828944 6.613643 5.865482 4.661061 5.590129 0.000000 9.459357 5.265191 5.096786 4.572616 4.143506 6.678296 6.457374 2.180884 7.283080 3.246946 2.783678 5.628754 5.013500 1.106389 8.737809 7.362200 6.992270 3.366444 2.570146 5.827593 5.551926 6.614811 5.589116 4.660113 5.864862 1.777386 0.000000 9.665137 5.069424 5.351491 4.006761 4.743516 6.439887 6.765749 2.193642 7.321512 2.593401 3.440162 4.708999 5.926192 1.102048 8.775307 6.924328 7.494960 2.194223 3.639345 4.627259 4.629435 5.785518 6.612109 5.787176 6.612559 1.786469 1.786478 0.000000 2.070612 4.125216 4.486340 5.264097 5.877627 2.746623 3.531169 7.296246 2.187136 6.606956 6.990087 5.430288 6.449669 8.812951 1.120097 2.626624 4.008623 7.380531 7.953527 6.116924 6.112242 4.612848 6.265702 7.544533 6.267262 9.314872 9.313729 9.181131 0.000000 1.0153027 0.3988158 0.2878973 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 7021 NPrTT= 35868 LenC2= 6494 LenP2D= 21937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.73D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -615.953019541546 -616.052964013860 -0.099944472314 -616.133891713554 -0.080927699694 -613.530672119772 2.603219593783 -616.057046041735 -2.526373921964 -616.229434476431 -0.172388434696 -616.239397260119 -0.009962783688 -616.241350030719 -0.001952770600 -616.242055392569 -0.000705361850 -616.242128751451 -0.000073358882 -616.242130969223 -0.000002217772 -616.242097265407 0.000033703816 -616.242097185431 0.000000079976 -616.242097461213 -0.000000275782 -616.242097562669 -0.000000101456 -616.242097601480 -0.000000038811 -616.242097602941 -0.000000001462 -616.242097603104 -0.000000000162 -616.242097603121 -0.000000000017 -616.242097603118 0.000000000003 -616.242097603 20 6.138981830251e+02 -3.250982568859e+03 1.111810515513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36484599e+00 6.46324870e-01 -9.26138810e-04 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 6 6 6 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 0.045410339 -0.056575238 0.000015768 0.026521585 0.000803231 0.000008345 -0.014354901 -0.008252862 -0.000010700 -0.013078192 0.012518924 0.000008429 0.027832629 -0.005807554 0.000025100 -0.021550891 0.010527947 -0.000000639 0.011687953 0.000163475 0.000009115 -0.012231359 -0.019287541 -0.000014611 0.007731846 -0.014123824 -0.000000875 0.006137955 0.021678693 -0.000003148 -0.025430223 0.003795578 -0.000008814 0.005765396 0.011908098 0.000006488 0.002944359 -0.010311719 0.000006083 -0.009971733 0.000550668 -0.000008430 -0.041283893 0.042797184 -0.000010826 0.006143849 0.008854411 -0.000004891 0.003133048 -0.009587116 0.000003276 0.000221054 -0.000701837 0.000000348 0.000956194 0.000614444 -0.000000991 -0.003483905 0.000937153 0.002681879 -0.003470137 0.000945609 -0.002695893 -0.001144728 -0.000525726 -0.000002153 0.003072097 0.000047634 -0.002016969 -0.004862364 0.000038258 -0.000004711 0.003069657 0.000059165 0.002011783 -0.000986914 -0.003623274 0.002951988 -0.000973460 -0.003630193 -0.002943180 0.000315276 0.004249792 -0.000000802 0.001879463 0.011936619 -0.000000968 0.056575238 0.012903981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.252985892220 -616.253017574711 -0.000031682492 -616.253015540221 0.000002034490 -616.253018274725 -0.000002734504 -616.253018349259 -0.000000074534 -616.253018379522 -0.000000030263 -616.253018382467 -0.000000002945 -616.253018382581 -0.000000000113 -616.253018382612 -0.000000000031 -616.253018382629 -0.000000000016 -616.253018383 10 6.130908363982e+02 -3.227392249172e+03 1.100481649057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 V V V V V 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13257 0.85914 0.97901 0.86367 1.23481 1.18110 0.93772 0.36085 0.31172 0.35442 1.17438 0.81376 0.75278 0.47125 0.92065 0.88963 0.78286 -0.07277 -0.19469 0.22721 1.17435 0.81377 0.74951 0.48141 0.92347 0.88391 0.79380 -0.10238 -0.17947 0.22848 1.17449 0.81377 0.76426 0.43524 0.93404 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0.25380 0.50660 0.25376 0.51481 0.24285 0.50646 0.24807 0.51352 0.25138 0.50646 0.24810 0.50677 0.25624 0.50678 0.25626 0.51237 0.26221 0.51374 0.32127 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 C C C 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 -0.215010 0.234947 0.233151 0.285487 0.344661 -0.625093 -0.581598 0.556201 0.366446 -0.575945 -0.569551 -0.814099 -0.825187 -0.821685 -0.247351 0.244979 0.280876 0.207073 0.209776 0.239574 0.239638 0.242337 0.245478 0.235099 0.245441 0.236988 0.236961 0.225419 0.164989 0.00000 -2.58918604e+00 6.13582144e-01 9.32259659e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5811 1.5596 0.0024 6.7633 -101.3030 -74.6992 -92.3393 7.7771 0.0318 -0.0117 -11.8559 14.7480 -2.8921 7.7771 0.0318 -0.0117 -151.7558 3.2059 -0.0860 -0.9831 37.6957 0.0646 8.1954 -1.3765 -0.0315 -0.0286 -3903.3907 -1407.5240 -118.9505 198.4854 -0.0628 2.5419 0.0513 -0.7504 0.0685 -767.6639 -587.7886 -272.5574 -0.0958 -0.2243 -3.9991 0 -616.2530184 6.398E-9 1.969E-4 -8.8145436,10.9647829,-2.1502393,5.7820869,0.0236111,-0.0086628 C01 [X(C14H14O1)] -2.589186 0.6135821 0.0009323 @ -0.000034656 0.000046224 0.000519249 -0.000052327 -0.000057299 -0.000050980 0.000033322 0.000025189 -0.000022012 0.000152134 0.000117783 -0.000013136 -0.000004592 -0.000086400 -0.000006527 0.000128060 -0.000082292 0.000060484 0.000005319 -0.000031398 0.000044244 -0.000119820 0.000102970 -0.000001473 -0.000238172 0.000150665 0.000432069 -0.000104052 -0.000019415 0.000012603 0.000030016 -0.000078956 0.000008251 -0.000003129 -0.000012513 -0.000000671 0.000038395 0.000033011 -0.000003536 0.000026336 -0.000015821 -0.000002135 0.000224266 -0.000296496 -0.001494752 0.000001328 0.000044181 0.000009357 0.000024721 -0.000047179 -0.000002442 0.000002542 -0.000002260 0.000001464 0.000006498 0.000010308 0.000000674 -0.000040931 0.000013036 0.000027905 -0.000039224 0.000012602 -0.000030326 -0.000010335 0.000003367 0.000001003 0.000034197 -0.000003162 -0.000022047 -0.000057072 -0.000007572 -0.000000267 0.000033457 -0.000003273 0.000023656 -0.000007008 -0.000036761 0.000030444 -0.000007331 -0.000037498 -0.000030673 -0.000000284 0.000051071 -0.000000124 -0.000021657 0.000207887 0.000509699 184.14919999999995 AuxInfo=1/0/N:14,12,13,10,11,6,7,15,8,4,5,9,2,3,1/E:(2,3)(4,5)(6,7)(10,11)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29O1C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;;s6s7;s4s8;s5s8;s4;s5;s8;s1s9;s6;s7;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000289826 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,7,15,8,4,5,9,2,3,1/E:(2,3)(4,5)(6,7)(10,11)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29O1C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;;s6s7;s4s8;s5s8;s4;s5;s8;s1s9;s6;s7;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10829.inp" -scrdir="/scratch/" chk=000289826-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 000289826 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 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 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 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| 0.001495 0.000197 0.008331 0.001849 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.575283e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 897.5667608479 178 416 178 53 53 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 0 184.14919999999995 AuxInfo=1/0/N:14,12,13,10,11,6,7,15,8,4,5,9,2,3,1/E:(2,3)(4,5)(6,7)(10,11)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29O1C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;;s6s7;s4s8;s5s8;s4;s5;s8;s1s9;s6;s7;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.738703 0.000000 4.400199 1.511438 0.000000 6.112877 1.417787 2.636163 0.000000 5.541946 2.653812 1.430406 3.286900 0.000000 3.723745 1.429586 2.353150 2.531100 3.751177 0.000000 3.042682 2.353234 1.414826 3.733824 2.513793 2.325543 0.000000 7.564975 3.199118 3.192677 2.585224 2.579211 4.627884 4.605595 0.000000 2.423993 2.320207 2.314601 3.689524 3.691220 1.423064 1.431847 5.295940 0.000000 7.246610 2.536626 3.198408 1.425033 3.216221 3.860671 4.541581 1.411772 4.845408 0.000000 6.874085 3.214883 2.534530 3.229953 1.409167 4.562616 3.831616 1.426341 4.841181 2.549570 0.000000 6.723957 2.546038 3.997793 1.525782 4.801090 3.007957 4.858890 3.858561 4.404017 2.474888 4.713347 0.000000 5.610021 3.981388 2.519356 4.788208 1.523535 4.818259 2.922389 3.886699 4.334268 4.711367 2.495725 6.287398 0.000000 9.076988 4.699639 4.686446 3.896904 3.869365 6.122200 6.090035 1.526632 6.822401 2.506145 2.492743 4.916024 4.929305 0.000000 1.265582 3.733103 3.735944 5.040086 5.051788 2.557280 2.587440 6.762519 1.466633 6.269719 6.270420 5.520102 5.460015 8.289013 0.000000 4.147707 2.257611 3.417338 2.917953 4.784876 1.090366 3.370874 5.330194 2.229004 4.339806 5.472424 2.810711 5.903173 6.759828 2.886583 0.000000 2.907720 3.417515 2.248022 4.766210 2.894102 3.366588 1.089307 5.302744 2.231485 5.446319 4.300931 5.941156 2.704327 6.714892 2.924313 4.369152 0.000000 8.197899 3.459448 4.281458 2.125306 4.291034 4.655761 5.596482 2.120120 5.776723 1.099805 3.472105 2.523012 5.765033 2.587745 7.157123 4.939918 6.528375 0.000000 7.652771 4.300096 3.467192 4.302474 2.121480 5.619338 4.634429 2.127805 5.777119 3.465464 1.099494 5.759053 2.580440 2.552894 7.165331 6.555237 4.908529 4.245140 0.000000 7.435176 3.276223 4.649446 2.171760 5.333583 3.773434 5.559664 4.109811 5.141037 2.748329 5.097801 1.106208 6.825700 4.974184 6.235915 3.538210 6.625121 2.520263 6.086492 0.000000 7.430979 3.274975 4.648360 2.171748 5.333188 3.771206 5.557933 4.110987 5.138826 2.749725 5.098237 1.106227 6.825121 4.976087 6.233448 3.535644 6.623410 2.522839 6.087128 1.777354 0.000000 6.130054 2.675555 4.184927 2.206475 5.239507 2.566398 4.743883 4.752582 3.982074 3.434241 5.413427 1.097704 6.641859 5.926144 4.879886 2.012895 5.828581 3.610527 6.498017 1.782005 1.782008 0.000000 5.259430 4.276246 2.817992 5.213367 2.178512 4.922821 2.879008 4.562911 4.263817 5.280031 3.237251 6.659694 1.105579 5.640809 5.240650 5.998233 2.458369 6.342232 3.358162 7.335488 7.116229 6.915827 0.000000 6.694051 4.824217 3.454576 5.419227 2.184160 5.800559 4.014024 3.985521 5.413679 5.064830 2.570618 6.944191 1.101651 4.715521 6.561205 6.871652 3.786433 6.036366 2.172560 7.413588 7.413441 7.422823 1.787808 0.000000 5.261390 4.276110 2.817841 5.213309 2.178525 4.922653 2.878739 4.563103 4.263506 5.280108 3.237445 6.659643 1.105574 5.641081 5.240192 5.998078 2.457998 6.342330 3.358451 7.117318 7.334859 6.915269 1.775847 1.787810 0.000000 9.460826 5.264976 5.096970 4.572081 4.144001 6.678102 6.457636 2.180871 7.283084 3.246379 2.784257 5.627991 5.014305 1.106398 8.737758 7.361856 6.992700 3.365553 2.571206 5.549367 5.828945 6.613644 5.865482 4.661062 5.590128 0.000000 9.459357 5.265191 5.096786 4.572616 4.143506 6.678296 6.457374 2.180884 7.283080 3.246947 2.783678 5.628754 5.013500 1.106389 8.737808 7.362200 6.992270 3.366444 2.570145 5.827593 5.551927 6.614811 5.589115 4.660113 5.864861 1.777385 0.000000 9.665137 5.069425 5.351491 4.006762 4.743517 6.439887 6.765750 2.193643 7.321513 2.593401 3.440162 4.708998 5.926193 1.102049 8.775307 6.924329 7.494960 2.194223 3.639345 4.627259 4.629436 5.785518 6.612109 5.787177 6.612559 1.786470 1.786479 0.000000 2.070612 4.125216 4.486341 5.264097 5.877627 2.746623 3.531169 7.296246 2.187136 6.606957 6.990087 5.430289 6.449669 8.812951 1.120097 2.626624 4.008623 7.380532 7.953527 6.116923 6.112242 4.612847 6.265702 7.544533 6.267263 9.314873 9.313729 9.181132 0.000000 C14H14O 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 0 184.14919999999995 AuxInfo=1/0/N:14,12,13,10,11,6,7,15,8,4,5,9,2,3,1/E:(2,3)(4,5)(6,7)(10,11)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29O1C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;;s6s7;s4s8;s5s8;s4;s5;s8;s1s9;s6;s7;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0153027 0.3988158 0.2878973 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= 7021 NPrTT= 35868 LenC2= 6494 LenP2D= 21937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.73D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -615.976187866997 -615.967690306528 0.008497560470 -615.441736034099 0.525954272429 -616.164632938279 -0.722896904180 -616.070727781330 0.093905156949 -616.222162353584 -0.151434572253 -616.250532862700 -0.028370509116 -616.252150148423 -0.001617285724 -616.252856908584 -0.000706760161 -616.252985735399 -0.000128826814 -616.253025470238 -0.000039734839 -616.253041036400 -0.000015566162 -616.253023915106 0.000017121294 -616.253021298734 0.000002616372 -616.253024487626 -0.000003188892 -616.253024532163 -0.000000044537 -616.253024565595 -0.000000033432 -616.253024570855 -0.000000005260 -616.253024571238 -0.000000000382 -616.253024571285 -0.000000000048 -616.253024571297 -0.000000000012 -616.253024571300 -0.000000000004 -616.253024571 22 6.130908058844e+02 -3.227392228371e+03 1.100481637067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782513. 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= 15931 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= 7.36D-15 1.11D-09 XBig12= 1.51D+03 3.01D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.36D-15 1.11D-09 XBig12= 4.18D+02 2.76D+00. 87 vectors produced by pass 2 Test12= 7.36D-15 1.11D-09 XBig12= 2.47D+00 1.55D-01. 87 vectors produced by pass 3 Test12= 7.36D-15 1.11D-09 XBig12= 1.18D-03 3.87D-03. 59 vectors produced by pass 4 Test12= 7.36D-15 1.11D-09 XBig12= 1.56D-07 3.09D-05. 10 vectors produced by pass 5 Test12= 7.36D-15 1.11D-09 XBig12= 2.87D-11 5.35D-07. 2 vectors produced by pass 6 Test12= 7.36D-15 1.11D-09 XBig12= 5.29D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 419 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.612 0.256 181.886 0.009 -0.008 74.113 749.857 18.389 386.653 -0.020 -0.096 117.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1589.500S 2018-04-13T02:40:02.000+02:00 -18.74603 -9.96986 -9.94722 -9.94449 -9.94267 -9.92258 -9.91740 -9.91676 -9.91570 -9.90752 -9.90722 -9.90564 -9.90166 -9.90034 -9.89352 -0.93285 -0.80601 -0.76901 -0.74779 -0.71648 -0.65543 -0.64744 -0.63843 -0.62687 -0.57893 -0.56022 -0.53194 -0.49417 -0.48049 -0.46252 -0.42495 -0.41260 -0.39835 -0.39659 -0.38481 -0.38322 -0.38155 -0.37398 -0.36392 -0.36013 -0.34959 -0.34847 -0.33155 -0.33003 -0.32768 -0.31793 -0.31408 -0.30032 -0.28433 -0.25840 -0.21393 -0.19062 -0.18406 -0.11489 -0.07542 -0.05365 0.04611 0.06408 0.07210 0.07941 0.08616 0.08650 0.09219 0.10957 0.11555 0.12375 0.13666 0.13926 0.14305 0.14845 0.15361 0.16136 0.16495 0.17562 0.17806 0.18091 0.18717 0.21178 0.22203 0.22879 0.23133 0.23992 0.24129 0.25030 0.25485 0.26929 0.27824 0.28179 0.28525 0.28706 0.29788 0.30548 0.31395 0.31766 0.33695 0.34381 0.35113 0.36057 0.36495 0.36865 0.36965 0.38501 0.38907 0.39135 0.41408 0.41550 0.42685 0.43308 0.44737 0.45180 0.45497 0.46693 0.47198 0.47801 0.48530 0.48713 0.53984 0.54229 0.55860 0.56881 0.62215 0.62844 0.63286 0.63804 0.65368 0.68943 0.73875 0.74165 0.75193 0.78474 0.79455 0.83436 0.86111 0.87942 0.88132 0.88488 0.91985 0.94275 0.96775 0.97170 0.99949 1.00371 1.02863 1.04017 1.05017 1.06421 1.06955 1.08114 1.08603 1.09236 1.14836 1.17582 1.19432 1.21677 1.22528 1.25886 1.28854 1.31246 1.33838 1.36599 1.39516 1.39652 1.67723 22.27752 22.45021 22.54488 22.55180 22.58331 22.61555 22.62078 22.62799 22.66209 22.68705 22.72231 22.76302 22.78078 22.79917 41.53875 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 C C C 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 -0.215009 0.234912 0.233109 0.285538 0.344688 -0.625084 -0.581596 0.556205 0.366456 -0.575901 -0.569622 -0.814076 -0.825195 -0.821687 -0.247353 0.244978 0.280872 0.207067 0.209787 0.239568 0.239631 0.242330 0.245480 0.235098 0.245442 0.236988 0.236962 0.225421 0.164991 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C C C C C C C -0.215009 0.234912 0.233109 0.285538 0.344688 -0.380106 -0.300723 0.556205 0.366456 -0.368834 -0.359834 -0.092548 -0.099174 -0.122317 -0.082362 0.00000 2.59608895e+00 5.83637090e-01 -2.01158798e-03 2.87611502e+02 2.55983458e-01 1.81886397e+02 9.21042901e-03 -7.93730534e-03 7.41132251e+01 -100.7242 -7.8831 -0.0006 0.0005 0.0007 7.4104 11.9278 45.0950 53.5337 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 -100.7222 45.0803 53.4481 98.8354 125.8234 138.8149 142.6634 181.4410 205.5342 229.3557 281.4059 290.7675 318.7148 336.4954 352.7751 434.8372 452.7638 514.4158 537.6738 540.0294 570.7165 616.8784 620.7939 657.0500 706.4186 740.8685 767.8430 828.9025 856.9271 871.5276 904.4140 922.4725 937.5567 983.4931 984.4910 997.8704 1017.5767 1038.1221 1041.9593 1043.4519 1047.3963 1085.2021 1176.2201 1181.7746 1205.4570 1237.6728 1313.7973 1326.0774 1348.6413 1373.1506 1387.2926 1393.4841 1394.3383 1398.2395 1418.1217 1465.0223 1466.3679 1467.3254 1470.7603 1473.0610 1475.7637 1507.1022 1512.5938 1554.6323 1581.1110 1593.8310 1611.2717 2865.9480 2978.8192 2985.2901 2987.4739 3056.3823 3057.8395 3064.7900 3086.3681 3093.0571 3097.9584 3101.1215 3136.4409 3194.4154 3213.7123 1.0261 1.2430 2.5429 4.8054 6.6111 2.3699 1.4039 2.2824 2.7340 2.9671 4.2304 2.9750 3.1300 4.2841 3.7236 5.0648 5.1146 3.2108 3.2685 5.0052 3.2529 4.4804 2.4760 2.6292 4.5909 2.1154 3.8347 2.0238 1.4340 1.3348 1.3163 2.9016 2.7621 1.8837 4.2720 3.1588 1.8461 1.5683 1.6117 1.4992 1.6248 1.7228 1.5574 1.5760 3.5095 2.8382 2.8292 5.0696 2.5837 3.1039 1.5037 1.2134 1.2204 1.4277 1.5105 1.0469 1.0461 1.2485 1.0458 1.2264 1.1263 3.7843 3.4876 4.2148 5.9720 4.8594 6.9226 1.0844 1.0377 1.0372 1.0412 1.0971 1.0969 1.0968 1.0906 1.0923 1.0956 1.0948 1.0945 1.0947 1.0962 0.0061 0.0015 0.0043 0.0277 0.0617 0.0269 0.0168 0.0443 0.0680 0.0920 0.1974 0.1482 0.1873 0.2858 0.2730 0.5642 0.6177 0.5006 0.5567 0.8600 0.6242 1.0045 0.5622 0.6688 1.3498 0.6841 1.3321 0.8193 0.6204 0.5974 0.6344 1.4548 1.4305 1.0735 2.4395 1.8532 1.1263 0.9958 1.0310 0.9617 1.0502 1.1954 1.2695 1.2968 3.0047 2.5615 2.8772 5.2524 2.7687 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