Gaussian 09 GINC-KIMIK2028 CBGUSER 000231584 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 124.09570000000001 0 1 AuxInfo=1/0/N:9,10,6,7,8,3,4,5,2,1/E:(1,2)(3,4,5)/CRV:8.3,10.1/rA:28O1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s2;s2;s4;s4;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18630.inp" -scrdir="/scratch/" chk=000231584.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 000231584 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 2 3 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 5 6 7 8 4 5 11 12 9 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.2109 1.5522 1.5348 1.536 1.5346 1.5448 1.5141 1.1099 1.1055 1.533 1.5328 1.122 1.097 1.0945 1.0957 1.0961 1.0951 1.0968 1.0933 1.0988 1.0964 1.0965 1.0941 1.0957 1.0961 1.095 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 4 5 5 11 3 3 3 9 9 10 1 1 2 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 7 8 7 8 8 5 11 12 11 12 12 9 10 13 10 13 13 2 3 3 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 109.6964 107.4167 108.799 110.9961 109.7599 110.1172 111.8796 109.6882 109.9702 107.8596 111.6795 105.5329 110.6651 110.1918 107.8361 110.8466 108.4058 108.8075 121.1525 121.6124 117.2345 110.7003 112.4439 111.5874 106.9157 106.984 107.9373 110.897 112.2274 111.389 107.3238 107.1073 107.6512 111.7667 111.1094 111.4773 108.0377 108.0018 106.2064 111.0549 112.1142 111.1025 107.8518 107.0925 107.397 110.9809 111.597 111.9357 107.1799 107.2064 107.6983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 5 5 5 11 11 11 12 12 12 4 4 11 11 12 12 3 3 3 10 10 10 13 13 13 3 3 3 9 9 9 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 1 3 1 3 1 3 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 10 13 9 10 13 9 10 13 1 2 1 2 1 2 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -130.1497 49.5776 109.1094 -71.1633 -10.0715 169.6559 174.631 -65.8558 55.5967 -66.8195 52.6937 174.1462 55.14 174.6532 -63.8943 -179.5007 60.4764 -60.3107 60.5822 -59.4407 179.7722 -61.1686 178.8085 58.0213 174.7322 53.9651 -64.2898 -65.2289 174.004 55.7492 57.2536 -63.5135 178.2316 -71.4584 165.5882 46.9566 168.8912 45.9378 -72.6938 53.256 -69.6974 171.671 -34.9194 145.3546 85.7997 -93.9263 -158.6784 21.5956 59.2817 -61.4488 178.3692 -178.1458 61.1237 -59.0583 -58.7863 -179.5167 60.3013 -179.9399 -60.4651 60.3255 57.213 176.6878 -62.5215 -61.9049 57.5699 178.3605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4507 LenP2D= 15674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.28D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00158 0.00286 0.00305 0.00321 0.00333 0.00357 0.00635 0.02990 0.03598 0.03883 0.04700 0.04727 0.05046 0.05281 0.05347 0.05363 0.05426 0.05455 0.05499 0.05514 0.05537 0.05550 0.05570 0.05651 0.05671 0.05840 0.09600 0.13238 0.14940 0.15171 0.15570 0.15769 0.15978 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16020 0.16034 0.16065 0.16163 0.16209 0.16786 0.16864 0.17539 0.22261 0.23393 0.25072 0.28145 0.28621 0.29067 0.29248 0.29319 0.29549 0.30282 0.31326 0.32512 0.32611 0.33576 0.33802 0.34027 0.34047 0.34106 0.34126 0.34153 0.34166 0.34177 0.34247 0.34256 0.34314 0.34357 0.34398 0.35045 0.35805 0.80073 RFO step: Lambda=-4.81401728D-08. 1 2 3 0.00181215 0.00000207 0.00000000 0.00000116 0.00000007 0.00000007 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 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 2.38380 2.93634 2.93748 2.95052 2.92396 2.92516 2.90258 2.10158 2.09417 2.92354 2.92110 2.09298 2.08968 2.08689 2.08956 2.08973 2.08863 2.08831 2.08975 2.08408 2.08743 2.08670 2.09400 2.08927 2.08953 2.09125 2.09352 1.93441 1.87325 1.91744 1.91115 1.91826 1.90869 1.99751 1.91094 1.92693 1.85686 1.92260 1.84117 1.93854 1.92756 1.87204 1.93957 1.88084 1.90310 2.11198 2.10583 2.06537 1.90904 1.95959 1.94188 1.87912 1.88125 1.89029 1.90682 1.95729 1.93739 1.88233 1.88641 1.89149 1.91960 1.93779 1.93884 1.90055 1.89415 1.87154 1.93881 1.93547 1.93341 1.89412 1.88005 1.87990 1.93453 1.94635 1.93905 1.88187 1.87720 1.88208 -2.36494 0.77451 1.83204 -1.31170 -0.24162 2.89783 -3.13309 -1.04821 1.07366 -1.06977 1.01510 3.13697 1.02726 3.11213 -1.04918 -3.12362 1.07361 -1.04498 1.05854 -1.02741 3.13718 -1.04433 -3.13028 1.03431 3.09920 0.99445 -1.08658 -1.05105 3.12739 1.04636 1.04747 -1.05728 -3.13830 -1.21090 2.91209 0.84023 2.98972 0.82953 -1.24233 0.97006 -1.19013 3.02119 -0.36014 2.78359 1.75252 -1.38693 -2.54339 0.60034 1.03049 -1.07744 3.11930 -3.09937 1.07588 -1.01056 -1.01528 -3.12321 1.07353 -3.12721 -1.03034 1.06985 0.99638 3.09324 -1.08974 -1.07436 1.02250 3.12270 0.00002 -0.00007 0.00003 0.00004 -0.00005 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 -0.00003 0.00019 -0.00011 -0.00002 0.00003 0.00000 0.00004 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00003 0.00002 0.00001 0.00003 -0.00001 0.00003 0.00000 0.00003 0.00001 0.00001 0.00002 0.00002 0.00016 -0.00018 -0.00008 0.00005 0.00004 0.00001 0.00005 0.00006 0.00004 0.00000 -0.00017 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00013 -0.00010 -0.00003 0.00003 0.00007 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00005 0.00006 -0.00001 -0.00004 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00078 -0.00065 -0.00082 -0.00068 -0.00068 -0.00055 -0.00030 -0.00033 -0.00029 -0.00040 -0.00042 -0.00039 -0.00034 -0.00036 -0.00032 -0.00022 -0.00021 -0.00021 -0.00033 -0.00031 -0.00032 -0.00041 -0.00040 -0.00040 -0.00073 -0.00075 -0.00080 -0.00056 -0.00058 -0.00062 -0.00047 -0.00049 -0.00054 -0.00055 -0.00053 -0.00052 -0.00063 -0.00061 -0.00060 -0.00071 -0.00069 -0.00068 0.00132 0.00119 0.00143 0.00130 0.00136 0.00123 0.00000 0.00003 0.00004 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00010 -0.00008 -0.00009 0.00008 -0.00027 0.00010 0.00017 -0.00014 -0.00014 -0.00008 0.00000 0.00004 -0.00004 -0.00007 0.00004 -0.00005 -0.00006 -0.00002 -0.00006 -0.00002 -0.00003 -0.00008 -0.00002 0.00001 -0.00005 -0.00006 -0.00003 -0.00004 -0.00004 -0.00004 0.00035 -0.00014 0.00003 0.00003 -0.00010 -0.00018 0.00005 0.00005 -0.00001 0.00001 0.00006 -0.00019 0.00001 -0.00010 0.00017 -0.00001 -0.00004 -0.00001 0.00001 -0.00009 0.00008 0.00007 0.00004 -0.00002 -0.00006 -0.00003 0.00000 0.00002 0.00002 -0.00008 -0.00001 0.00008 -0.00003 -0.00008 -0.00010 -0.00004 0.00014 -0.00001 0.00010 -0.00005 0.00008 -0.00006 0.00006 0.00000 -0.00003 -0.00003 0.00004 -0.00003 -0.00002 0.00002 0.00002 -0.00164 -0.00145 -0.00180 -0.00161 -0.00152 -0.00133 -0.00095 -0.00095 -0.00094 -0.00088 -0.00089 -0.00088 -0.00114 -0.00115 -0.00113 -0.00083 -0.00085 -0.00077 -0.00119 -0.00121 -0.00113 -0.00098 -0.00100 -0.00092 -0.00134 -0.00139 -0.00143 -0.00095 -0.00101 -0.00105 -0.00108 -0.00114 -0.00118 0.00004 0.00013 0.00010 -0.00004 0.00004 0.00002 0.00016 0.00024 0.00022 0.00108 0.00089 0.00119 0.00100 0.00101 0.00082 0.00004 -0.00005 -0.00003 -0.00009 -0.00019 -0.00017 -0.00014 -0.00024 -0.00021 0.00026 0.00024 0.00028 0.00033 0.00031 0.00034 0.00040 0.00038 0.00041 0.00006 -0.00008 -0.00001 0.00015 -0.00012 -0.00014 -0.00004 -0.00002 0.00006 -0.00002 -0.00007 0.00004 -0.00003 -0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00005 -0.00003 0.00003 -0.00005 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00051 -0.00032 -0.00005 0.00008 -0.00006 -0.00017 0.00010 0.00011 0.00003 0.00002 -0.00011 -0.00017 0.00003 -0.00012 0.00017 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00004 0.00007 0.00005 -0.00007 -0.00006 -0.00003 0.00004 0.00001 -0.00009 -0.00003 0.00008 -0.00001 -0.00008 -0.00013 -0.00005 0.00017 -0.00006 0.00016 -0.00006 0.00004 -0.00004 0.00007 0.00003 -0.00002 -0.00005 0.00004 -0.00004 0.00000 0.00002 0.00002 -0.00242 -0.00210 -0.00261 -0.00229 -0.00220 -0.00188 -0.00125 -0.00128 -0.00123 -0.00129 -0.00131 -0.00126 -0.00148 -0.00151 -0.00146 -0.00106 -0.00106 -0.00098 -0.00152 -0.00152 -0.00145 -0.00139 -0.00139 -0.00132 -0.00207 -0.00215 -0.00223 -0.00151 -0.00158 -0.00167 -0.00155 -0.00163 -0.00171 -0.00051 -0.00040 -0.00042 -0.00068 -0.00057 -0.00059 -0.00055 -0.00045 -0.00046 0.00240 0.00208 0.00262 0.00230 0.00237 0.00205 0.00004 -0.00003 0.00001 -0.00011 -0.00018 -0.00014 -0.00017 -0.00024 -0.00020 0.00017 0.00017 0.00019 0.00024 0.00024 0.00026 0.00030 0.00030 0.00033 2.38385 2.93626 2.93747 2.95067 2.92384 2.92501 2.90253 2.10156 2.09423 2.92352 2.92103 2.09302 2.08966 2.08685 2.08956 2.08970 2.08863 2.08829 2.08970 2.08405 2.08746 2.08665 2.09397 2.08925 2.08951 2.09123 2.09350 1.93491 1.87293 1.91739 1.91123 1.91820 1.90852 1.99761 1.91106 1.92697 1.85688 1.92249 1.84100 1.93857 1.92745 1.87221 1.93954 1.88081 1.90308 2.11197 2.10586 2.06536 1.90908 1.95966 1.94193 1.87905 1.88119 1.89026 1.90686 1.95730 1.93730 1.88231 1.88650 1.89148 1.91953 1.93766 1.93879 1.90072 1.89408 1.87170 1.93874 1.93551 1.93337 1.89419 1.88008 1.87988 1.93448 1.94639 1.93901 1.88188 1.87723 1.88210 -2.36736 0.77240 1.82943 -1.31399 -0.24382 2.89595 -3.13434 -1.04949 1.07243 -1.07106 1.01379 3.13571 1.02577 3.11063 -1.05064 -3.12467 1.07256 -1.04596 1.05702 -1.02893 3.13573 -1.04572 -3.13168 1.03299 3.09713 0.99230 -1.08881 -1.05255 3.12581 1.04470 1.04592 -1.05891 -3.14001 -1.21141 2.91169 0.83981 2.98905 0.82896 -1.24292 0.96951 -1.19058 3.02073 -0.35774 2.78567 1.75514 -1.38464 -2.54102 0.60239 1.03053 -1.07747 3.11931 -3.09948 1.07570 -1.01071 -1.01545 -3.12345 1.07333 -3.12704 -1.03018 1.07005 0.99662 3.09348 -1.08948 -1.07406 1.02280 3.12302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.008582 0.001812 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.427973e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 2 3 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 5 6 7 8 4 5 11 12 9 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.2615 1.5538 1.5544 1.5614 1.5473 1.5479 1.536 1.1121 1.1082 1.5471 1.5458 1.1076 1.1058 1.1043 1.1057 1.1058 1.1053 1.1051 1.1059 1.1028 1.1046 1.1042 1.1081 1.1056 1.1057 1.1066 1.1078 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 5 6 6 7 4 4 4 5 5 11 3 3 3 9 9 10 1 1 2 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 7 8 7 8 8 5 11 12 11 12 12 9 10 13 10 13 13 2 3 3 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 110.8334 107.3291 109.8611 109.5007 109.9084 109.36 114.4489 109.4888 110.4052 106.3905 110.1567 105.4913 111.0703 110.4412 107.2599 111.1292 107.764 109.0395 121.0075 120.6551 118.3373 109.38 112.2763 111.2614 107.6658 107.7878 108.3055 109.2527 112.1442 111.0041 107.8498 108.0835 108.3746 109.9851 111.0273 111.0873 108.8934 108.5266 107.2314 111.0854 110.8943 110.7762 108.5249 107.7189 107.7104 110.8402 111.5178 111.0992 107.8234 107.5558 107.8354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 5 5 5 11 11 11 12 12 12 4 4 11 11 12 12 3 3 3 10 10 10 13 13 13 3 3 3 9 9 9 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 1 3 1 3 1 3 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 10 13 9 10 13 9 10 13 1 2 1 2 1 2 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -135.5011 44.3759 104.9684 -75.1546 -13.8437 166.0334 -179.5129 -60.0581 61.5161 -61.2936 58.1612 179.7354 58.8574 178.3122 -60.1136 -178.97 61.5135 -59.8728 60.6501 -58.8664 179.7473 -59.8355 -179.352 59.2617 177.5709 56.9777 -62.2563 -60.2205 179.1863 59.9523 60.0158 -60.5775 -179.8115 -69.3797 166.8505 48.1416 171.2984 47.5286 -71.1803 55.5802 -68.1895 173.1016 -20.6348 159.4877 100.412 -79.4655 -145.7257 34.3968 59.0426 -61.7329 178.7228 -177.5811 61.6434 -57.9009 -58.1714 -178.9469 61.5088 -179.1757 -59.0344 61.298 57.0886 177.2298 -62.4377 -61.5564 58.5848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:9,10,6,7,8,3,4,5,2,1/E:(1,2)(3,4,5)/CRV:8.3,10.1/rA:28O1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s2;s2;s4;s4;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.412512 0.000000 2.383446 2.617728 0.000000 2.849050 3.880138 1.544846 0.000000 1.210937 1.552154 1.514063 2.534211 0.000000 3.515808 1.534813 3.001347 4.518158 2.524015 0.000000 3.343227 1.536000 3.162606 4.144513 2.489115 2.530678 0.000000 2.713898 1.534554 3.908381 5.012152 2.509809 2.510583 2.517051 0.000000 3.413956 4.181268 2.531415 1.532973 3.126108 5.100599 3.906259 5.269056 0.000000 4.257922 5.115274 2.523982 1.532753 3.862422 5.420705 5.361708 6.360352 2.524218 0.000000 2.866373 3.130254 1.109937 2.184918 2.134274 3.059047 3.977341 4.319689 3.484497 2.657533 0.000000 3.260669 2.693511 1.105525 2.185249 2.179736 2.838575 2.826513 4.184175 2.724367 2.849821 1.763899 0.000000 2.482031 4.183567 2.169619 1.122001 2.661239 4.949024 4.676241 5.036680 2.166807 2.171883 2.586020 3.090579 0.000000 4.403500 2.179300 4.058103 5.555620 3.486558 1.096997 2.840132 2.721199 6.003372 6.463383 4.143245 3.771553 6.003748 0.000000 3.991544 2.199177 2.747628 4.248099 2.842394 1.094540 2.754369 3.482329 4.839366 4.910468 2.762444 2.259366 4.885861 1.760722 0.000000 3.530470 2.189470 3.216273 4.719071 2.747371 1.095733 3.491867 2.804370 5.568539 5.532810 2.930932 3.332168 4.978956 1.762459 1.771263 0.000000 4.286550 2.182173 4.157165 5.217407 3.463324 2.792042 1.096130 2.779877 4.945457 6.375237 4.869559 3.707959 5.765000 2.660566 3.077214 3.822210 0.000000 3.769582 2.198013 2.858167 3.754818 2.751890 2.802646 1.095137 3.487935 3.448483 4.765227 3.711152 2.197979 4.513336 3.231731 2.579408 3.788441 1.765141 0.000000 3.263719 2.188821 3.549874 4.183043 2.738759 3.493209 1.096761 2.762385 3.645938 5.532411 4.504015 3.397023 4.586508 3.834233 3.781352 4.346457 1.763991 1.769353 0.000000 3.793707 2.189610 4.774697 5.946580 3.480719 2.816792 2.760288 1.093280 6.090827 7.263628 5.183818 4.862625 6.064287 2.581311 3.797681 3.240273 2.573406 3.785258 3.078441 0.000000 2.528631 2.185549 4.196941 5.009506 2.710115 3.475693 2.802989 1.098759 5.071747 6.471820 4.763291 4.585643 4.896386 3.765351 4.346698 3.781863 3.184882 3.804898 2.599230 1.773824 0.000000 2.793557 2.188365 4.165203 5.295526 2.798946 2.737673 3.483589 1.096390 5.812477 6.567679 4.323174 4.612816 5.167826 3.005364 3.780387 2.583412 3.781791 4.350601 3.785935 1.771502 1.755502 0.000000 2.932072 3.714165 2.781464 2.181760 2.805021 4.892529 3.355533 4.586970 1.096495 3.484466 3.833659 3.043626 2.501022 5.712594 4.840926 5.418805 4.381135 3.165622 2.852662 5.380945 4.230614 5.217603 0.000000 4.146297 4.330122 2.813612 2.193107 3.578863 5.087215 3.765680 5.578112 1.094058 2.806855 3.768585 2.554177 3.099132 5.900711 4.649979 5.701689 4.697022 3.050930 3.633520 6.267294 5.502879 6.228394 1.770529 0.000000 4.164505 5.225246 3.493148 2.181743 4.088695 6.178200 4.935520 6.217926 1.095682 2.776027 4.334055 3.752484 2.511223 7.092508 5.915322 6.597660 5.958962 4.491061 4.553315 7.064756 5.907553 6.728888 1.763249 1.764740 0.000000 4.900673 6.011483 3.487304 2.180335 4.688947 6.449331 6.164588 7.185314 2.759800 1.096096 3.694509 3.838114 2.526210 7.491169 5.970909 6.571126 7.202066 5.572484 6.186255 8.116413 7.169710 7.409621 3.766296 3.128389 2.559532 0.000000 4.449938 5.377411 2.789182 2.187226 4.102956 5.475979 5.885573 6.562006 3.486892 1.095021 2.468030 3.257101 2.506687 6.542594 4.988558 5.379655 6.874762 5.366418 6.168340 7.492047 6.770172 6.595650 4.337778 3.828260 3.773171 1.763388 0.000000 4.889020 5.265059 2.793047 2.191291 4.255569 5.405291 5.314006 6.653171 2.815616 1.094832 2.959871 2.679684 3.101896 6.372307 4.708513 5.645121 6.238843 4.536761 5.596011 7.451120 6.863825 6.957209 3.827502 2.656470 3.167723 1.763536 1.768233 0.000000 2.2234727 0.7297775 0.7170963 -9.88709 -9.88626 -9.87589 -9.87463 -9.87161 -0.97580 -0.74997 -0.73071 -0.64737 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-0.00583 0.17628 0.12357 -0.24654 0.44683 -0.08237 0.59551 0.44286 0.26967 0.60712 -0.25662 0.12413 -0.06868 -0.04594 0.16373 -0.22498 0.26243 -0.28882 -0.79310 -0.18794 -0.01891 -0.35960 -0.98833 -1.19507 0.00834 -0.13916 0.08982 0.49252 -0.96165 1.16276 -0.26842 -0.61037 -0.59236 0.80038 -0.75925 0.31656 0.71872 0.74982 0.06984 -0.05024 -0.06791 -0.17378 -0.08870 0.01046 0.38329 0.13112 -0.03856 -0.05168 0.01779 0.03064 0.09275 0.08977 0.06433 0.02257 -0.02186 0.01355 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13244 0.85921 0.97386 0.84017 1.33168 1.09411 0.98223 0.41732 0.20618 0.32565 1.17434 0.81396 0.72839 0.48551 0.86165 0.87165 0.85777 0.04666 -0.02449 -0.01925 1.17425 0.81408 0.72503 0.65269 0.87708 0.89713 0.91673 0.07199 0.16103 0.22552 1.17432 0.81418 0.72311 0.54872 0.84271 0.89390 0.87603 0.02082 0.09435 0.05045 1.17463 0.81372 0.79162 0.36879 0.93012 0.85669 0.67526 0.04359 0.04134 0.15905 1.17422 0.81425 0.72603 0.69966 0.92510 0.88114 0.91630 0.21507 0.15830 0.21847 1.17423 0.81426 0.72558 0.69771 0.92933 0.92962 0.86198 0.22424 0.23770 0.12711 1.17422 0.81427 0.72528 0.69511 0.88864 0.90730 0.92608 0.18316 0.17983 0.23360 1.17423 0.81430 0.72666 0.68215 0.92755 0.92036 0.87331 0.23796 0.21941 0.13670 1.17423 0.81428 0.72619 0.68794 0.89619 0.90418 0.91916 0.18192 0.19653 0.22842 0.50634 0.26123 0.51386 0.26375 0.50761 0.25714 0.51277 0.26354 0.51716 0.26503 0.51468 0.26138 0.51296 0.26209 0.51661 0.26942 0.51388 0.25689 0.51562 0.27678 0.51078 0.25129 0.51357 0.26561 0.51574 0.25204 0.51538 0.28397 0.51498 0.26627 0.51509 0.26395 0.51595 0.26712 0.51564 0.27638 0.1793 -2.4614 0.8880 2.6228 -61.8309 -68.2641 -64.1107 -1.1053 0.6347 2.6007 2.9044 -3.5289 0.6245 -1.1053 0.6347 2.6007 5.6751 3.7099 -14.6945 -0.5282 5.3239 -2.0134 2.1180 0.5682 2.9218 0.3251 -1751.8227 -421.8398 -394.9745 -47.5899 5.6123 -17.3749 -6.9444 2.5272 -8.8895 -366.3606 -359.2121 -135.5403 -6.9719 0.9106 -3.6355 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 0 124.09570000000001 AuxInfo=1/0/N:9,10,6,7,8,3,4,5,2,1/E:(1,2)(3,4,5)/CRV:8.3,10.1/rA:28O1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s2;s2;s4;s4;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.454627 0.000000 2.434398 2.653184 0.000000 2.872713 3.994817 1.547926 0.000000 1.261451 1.553847 1.535978 2.592947 0.000000 3.621990 1.554445 3.028554 4.565661 2.559063 0.000000 3.368258 1.561350 3.250856 4.413112 2.509487 2.544502 0.000000 2.771419 1.547294 3.956278 5.126643 2.538151 2.539377 2.536467 0.000000 3.306299 4.422364 2.551744 1.547071 3.181837 5.311934 4.357930 5.492727 0.000000 4.338033 5.191626 2.541028 1.545779 3.926177 5.407330 5.580223 6.443995 2.550872 0.000000 2.991532 3.028128 1.112108 2.186664 2.135426 2.894775 3.926559 4.250086 3.507376 2.681818 0.000000 3.268704 2.766919 1.108186 2.195522 2.181831 2.967085 2.896383 4.263545 2.769536 2.860130 1.767259 0.000000 2.546698 4.262553 2.154093 1.107558 2.722409 4.925788 4.930758 5.124842 2.160015 2.175574 2.560072 3.082129 0.000000 4.508284 2.186301 4.076804 5.613073 3.513933 1.105813 2.783115 2.762064 6.239542 6.449255 3.980238 3.869394 6.001021 0.000000 4.052197 2.222005 2.723075 4.245751 2.837433 1.104333 2.800896 3.518905 5.026464 4.836508 2.523203 2.370702 4.805973 1.784250 0.000000 3.696893 2.210328 3.293329 4.751785 2.834397 1.105748 3.520653 2.801105 5.735524 5.516558 2.842725 3.523039 4.918146 1.786780 1.791451 0.000000 4.307970 2.190738 4.242448 5.486707 3.477529 2.777561 1.105837 2.763629 5.443534 6.592077 4.784323 3.809860 6.004366 2.557466 3.131884 3.796740 0.000000 3.813573 2.227188 2.966665 4.067116 2.785175 2.806822 1.105255 3.517427 3.965256 5.024862 3.679681 2.273413 4.801034 3.149328 2.609995 3.830841 1.787106 0.000000 3.252382 2.212677 3.642972 4.500084 2.754295 3.516674 1.105087 2.785431 4.126832 5.811194 4.498097 3.425014 4.928300 3.796258 3.826103 4.385568 1.789622 1.792443 0.000000 3.861969 2.187837 4.808908 6.078805 3.502660 2.780696 2.772591 1.105850 6.390984 7.341366 5.058116 4.934814 6.167545 2.543102 3.794563 3.148081 2.538797 3.792584 3.124430 0.000000 2.600109 2.198856 4.282253 5.198847 2.767882 3.509552 2.791830 1.102846 5.318476 6.644372 4.774449 4.648880 5.109015 3.782788 4.383977 3.814525 3.130031 3.817465 2.585458 1.796941 0.000000 2.842893 2.200950 4.179905 5.304661 2.812393 2.794767 3.511628 1.104618 5.906358 6.558293 4.241476 4.690469 5.121434 3.120053 3.824676 2.601830 3.783107 4.388439 3.806579 1.794258 1.777133 0.000000 2.746732 4.009331 2.805529 2.200440 2.858540 5.163750 3.886044 4.860654 1.104234 3.516619 3.852765 3.100508 2.497285 6.021001 5.089183 5.628742 4.961664 3.737187 3.430045 5.759113 4.510945 5.343773 0.000000 4.029395 4.576264 2.825883 2.200933 3.612056 5.345089 4.198349 5.806078 1.108098 2.824916 3.792398 2.588131 3.093037 6.179248 4.901157 5.928765 5.209540 3.568471 4.042078 6.577521 5.710529 6.356297 1.795753 0.000000 4.078606 5.479552 3.516980 2.197547 4.163219 6.378012 5.431190 6.464906 1.105594 2.792092 4.356075 3.798457 2.515213 7.327604 6.084139 6.735722 6.513648 5.044166 5.112887 7.399810 6.205244 6.819295 1.784597 1.787621 0.000000 4.963644 6.123892 3.509761 2.197324 4.763798 6.459584 6.459808 7.300331 2.786394 1.105733 3.720243 3.862512 2.534868 7.509172 5.926327 6.551881 7.506209 5.916810 6.557790 8.243869 7.385921 7.400883 3.796956 3.155333 2.570683 0.000000 4.598025 5.372559 2.799749 2.206573 4.162177 5.341704 6.003466 6.574298 3.522362 1.106641 2.478922 3.248739 2.526326 6.399313 4.774117 5.250918 6.960756 5.513669 6.369760 7.462618 6.904047 6.527866 4.376876 3.851864 3.803563 1.787842 0.000000 4.941428 5.346001 2.812173 2.202198 4.303317 5.436313 5.497528 6.741854 2.834030 1.107843 3.004908 2.685035 3.105703 6.391758 4.690555 5.700456 6.439203 4.755430 5.807686 7.533518 7.004074 6.983845 3.853781 2.657283 3.176488 1.785764 1.789683 0.000000 2.1991223 0.7060046 0.6706551 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4492 LenP2D= 15569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.48D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -428.045711159019 -428.173552460328 -0.127841301309 -428.331007901373 -0.157455441045 -427.863401671167 0.467606230206 -428.339090063585 -0.475688392418 -428.389376024773 -0.050285961188 -428.389652394505 -0.000276369732 -428.389687695330 -0.000035300824 -428.389688788610 -0.000001093280 -428.389650556712 0.000038231898 -428.389650728855 -0.000000172143 -428.389650721679 0.000000007176 -428.389650731668 -0.000000009989 -428.389650732458 -0.000000000790 -428.389650732525 -0.000000000068 -428.389650732531 -0.000000000006 -428.389650733 16 4.265836424385e+02 -2.150675017637e+03 7.183513850121e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.05370153e-02 -9.68399658e-01 3.49354808e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 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 1 1 -0.009666428 0.069115846 -0.024545322 0.001014516 0.005432801 -0.004957204 -0.009311814 -0.004973292 0.000322011 -0.002554683 0.003179799 -0.007963272 0.017635472 -0.061765469 0.022054804 0.001502290 -0.005348772 -0.000490304 -0.000153572 -0.000499230 0.006062588 -0.000112028 0.006391538 -0.000036281 0.000977894 0.006094380 -0.000005360 -0.002876667 0.002573998 -0.001618147 0.000250453 0.001092313 -0.001233458 0.000144975 0.000280683 0.000326894 0.001490932 -0.007194002 0.004789133 0.005559707 -0.000660280 0.002841953 -0.004746820 -0.004770264 0.001327783 -0.000165313 0.001102111 -0.006675544 0.006256763 -0.002557705 0.000915743 -0.004609338 -0.004478724 0.001602149 -0.001361693 0.005504950 0.001921511 0.006275660 -0.004271819 0.003842925 -0.001205433 0.002694240 0.001735118 0.000218161 -0.000261794 -0.005757996 0.004467660 0.003799254 0.001805088 0.000514545 -0.008017987 0.003947542 -0.005784370 0.003000044 0.000725438 -0.005738765 0.003152168 0.001595243 0.000719685 -0.001924462 -0.007292366 0.001258209 -0.006690326 0.004759331 0.069115846 0.011590763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -428.396288107589 -428.396317374803 -0.000029267214 -428.396316485985 0.000000888817 -428.396317568159 -0.000001082174 -428.396317588986 -0.000000020827 -428.396317592213 -0.000000003227 -428.396317592245 -0.000000000032 -428.396317592248 -0.000000000003 -428.396317592 8 4.260532854259e+02 -2.132959516394e+03 7.098545025517e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 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 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 -18.750328 -9.981388 -9.922882 -9.900891 -9.899549 -9.893564 -9.892315 -9.880406 -9.877731 -9.874996 -0.946119 -0.745794 -0.726044 -0.644852 -0.624175 -0.612799 -0.608608 -0.549267 -0.498489 -0.449426 -0.426725 -0.413928 -0.399540 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3.074490 2.901042 2.616867 2.909507 2.657868 2.718820 2.639694 2.726705 2.578124 2.632920 2.610143 2.617680 2.594933 2.623011 2.638197 2.586273 2.733038 2.684219 2.930417 2.922486 2.870746 5.157647 57.415664 57.408764 57.401848 57.397180 57.396930 57.395408 57.393837 57.375094 57.387045 105.843941 4.260532854259D+02 PT1214.500S 2017-12-21T08:49:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 H H -0.162862 0.203813 -0.515540 -0.038596 0.145195 -0.728540 -0.721763 -0.727497 -0.712632 -0.729055 0.232428 0.222390 0.235248 0.223687 0.217810 0.223940 0.224948 0.213973 0.229225 0.207596 0.237929 0.220815 0.232223 0.200651 0.218747 0.220959 0.216933 0.207977 0.00000 -9.89356 -9.89231 -9.88041 -9.87773 -9.87500 -0.94612 -0.74579 -0.72604 -0.64485 -0.62417 -0.61280 -0.60861 -0.54927 -0.49849 -0.44943 -0.42673 -0.41393 -0.39954 -0.39350 -0.37988 -0.37233 -0.35592 -0.34651 -0.33819 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27 H 1S 2S 28 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13254 0.85914 0.97592 0.86850 1.34044 1.07004 0.95764 0.43278 0.21933 0.34852 1.17439 0.81396 0.72615 0.51245 0.85367 0.86571 0.84798 0.04988 -0.02008 -0.00816 1.17428 0.81409 0.72454 0.66098 0.87031 0.89308 0.91313 0.07193 0.17127 0.21810 1.17433 0.81418 0.72369 0.54985 0.83640 0.88988 0.88159 0.02234 0.07072 0.07498 1.17474 0.81373 0.79180 0.40123 0.92774 0.85087 0.63764 0.03456 0.02428 0.17831 1.17426 0.81428 0.72450 0.71104 0.92075 0.87347 0.90776 0.21421 0.16326 0.21406 1.17428 0.81428 0.72495 0.70601 0.92262 0.92402 0.85007 0.22285 0.23385 0.12776 1.17426 0.81428 0.72467 0.70231 0.87878 0.90286 0.92295 0.17661 0.17017 0.23651 1.17426 0.81433 0.72495 0.69256 0.92240 0.91300 0.86626 0.23983 0.21555 0.14582 1.17427 0.81431 0.72446 0.69956 0.89318 0.89477 0.91101 0.18893 0.19073 0.22249 0.50600 0.26064 0.51118 0.26345 0.51310 0.25406 0.50954 0.27365 0.51353 0.26369 0.51058 0.26817 0.50927 0.27093 0.51226 0.27769 0.51015 0.25847 0.51074 0.28998 0.50883 0.25410 0.51013 0.27070 0.51107 0.24641 0.51032 0.29608 0.51135 0.27597 0.51105 0.26998 0.51147 0.27778 0.51050 0.28748 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 O 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 H H -0.204856 0.184051 -0.511703 -0.037968 0.165102 -0.717583 -0.700679 -0.703385 -0.708969 -0.713702 0.233359 0.225370 0.232837 0.216814 0.222772 0.221257 0.219803 0.210049 0.231378 0.199282 0.237072 0.219169 0.242524 0.193599 0.212673 0.218967 0.210747 0.202017 0.00000 1.70109026e-01 -1.07382115e+00 2.26163843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4324 -2.7294 0.5749 2.8226 -61.6389 -69.1948 -63.6312 -1.0667 0.8012 1.6630 3.1827 -4.3732 1.1904 -1.0667 0.8012 1.6630 7.5357 -0.3197 -20.9117 0.4035 4.5018 -4.2205 2.8604 1.5505 -0.1531 0.5943 -1849.4953 -457.8762 -376.8797 -44.1633 3.6989 -9.6376 -16.9002 -3.9086 -19.3838 -388.9581 -378.2630 -134.4305 -11.4228 -0.4813 1.3375 0 -428.3963176 5.585E-9 2.269E-5 2.3662644,-3.2513334,0.885069,-0.7930634,0.595659,1.2363907 C01 [X(C9H18O1)] 0.170109 -1.0738212 0.2261638 @ -0.000011832 0.000018472 0.000007479 -0.000073117 0.000060591 -0.000080363 -0.000009102 0.000057770 0.000000515 0.000023553 -0.000000385 0.000006041 0.000066636 -0.000039680 0.000039815 0.000030999 -0.000027756 -0.000010457 0.000023710 -0.000011502 0.000047257 0.000012367 -0.000034349 0.000037385 0.000011566 -0.000023301 0.000014172 0.000023369 0.000009417 -0.000005058 0.000000322 -0.000004353 0.000000443 -0.000012729 -0.000026141 -0.000009624 -0.000016874 0.000023559 0.000001510 -0.000016949 -0.000002989 -0.000018395 0.000013621 0.000006311 -0.000010786 -0.000003988 0.000005975 -0.000001705 -0.000020095 -0.000016460 -0.000006540 -0.000001580 -0.000004107 -0.000000552 -0.000002578 -0.000017102 -0.000000212 -0.000025902 -0.000007341 0.000001108 -0.000009611 -0.000006275 0.000013162 0.000005210 -0.000005000 0.000001895 -0.000009647 -0.000010593 0.000000329 -0.000007979 0.000010896 -0.000008667 0.000006771 -0.000002046 0.000003743 0.000009852 0.000012280 -0.000008453 -0.000004837 0.000018114 -0.000000897 -0.000001156 0.000015995 -0.000013143 124.09570000000001 AuxInfo=1/0/N:9,10,6,7,8,3,4,5,2,1/E:(1,2)(3,4,5)/CRV:8.3,10.1/rA:28O1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s2;s2;s4;s4;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000231584 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:9,10,6,7,8,3,4,5,2,1/E:(1,2)(3,4,5)/CRV:8.3,10.1/rA:28O1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s2;s2;s4;s4;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17699.inp" -scrdir="/scratch/" chk=000231584-Freq.chk nprocshared=4 mem=3GB #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 000231584 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000259 0.000063 0.066318 0.030469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.770100e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 568.6554200887 136 312 136 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 124.09570000000001 AuxInfo=1/0/N:9,10,6,7,8,3,4,5,2,1/E:(1,2)(3,4,5)/CRV:8.3,10.1/rA:28O1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s2;s2;s4;s4;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.454627 0.000000 2.434397 2.653185 0.000000 2.872713 3.994818 1.547926 0.000000 1.261451 1.553847 1.535978 2.592948 0.000000 3.621990 1.554446 3.028555 4.565661 2.559062 0.000000 3.368258 1.561350 3.250856 4.413113 2.509487 2.544501 0.000000 2.771419 1.547294 3.956278 5.126643 2.538150 2.539377 2.536466 0.000000 3.306298 4.422364 2.551743 1.547071 3.181838 5.311934 4.357930 5.492726 0.000000 4.338033 5.191626 2.541028 1.545778 3.926177 5.407329 5.580223 6.443994 2.550872 0.000000 2.991532 3.028128 1.112109 2.186664 2.135425 2.894775 3.926560 4.250085 3.507376 2.681819 0.000000 3.268704 2.766919 1.108187 2.195522 2.181832 2.967085 2.896383 4.263545 2.769536 2.860130 1.767259 0.000000 2.546698 4.262554 2.154093 1.107558 2.722410 4.925788 4.930759 5.124842 2.160015 2.175573 2.560073 3.082129 0.000000 4.508285 2.186301 4.076805 5.613074 3.513933 1.105813 2.783115 2.762065 6.239542 6.449255 3.980238 3.869394 6.001022 0.000000 4.052197 2.222005 2.723076 4.245752 2.837433 1.104333 2.800896 3.518905 5.026464 4.836508 2.523203 2.370702 4.805973 1.784250 0.000000 3.696893 2.210328 3.293330 4.751785 2.834396 1.105748 3.520653 2.801105 5.735523 5.516558 2.842725 3.523039 4.918147 1.786780 1.791451 0.000000 4.307970 2.190737 4.242448 5.486708 3.477529 2.777561 1.105837 2.763630 5.443534 6.592077 4.784323 3.809860 6.004367 2.557467 3.131884 3.796740 0.000000 3.813573 2.227188 2.966666 4.067117 2.785176 2.806822 1.105255 3.517427 3.965256 5.024862 3.679682 2.273413 4.801035 3.149328 2.609995 3.830841 1.787106 0.000000 3.252382 2.212676 3.642972 4.500084 2.754295 3.516674 1.105087 2.785431 4.126832 5.811193 4.498097 3.425014 4.928300 3.796258 3.826103 4.385568 1.789622 1.792442 0.000000 3.861969 2.187836 4.808909 6.078806 3.502660 2.780697 2.772590 1.105851 6.390984 7.341366 5.058116 4.934814 6.167545 2.543103 3.794564 3.148081 2.538796 3.792583 3.124430 0.000000 2.600109 2.198855 4.282254 5.198848 2.767882 3.509552 2.791830 1.102846 5.318476 6.644372 4.774449 4.648880 5.109016 3.782789 4.383977 3.814525 3.130030 3.817465 2.585459 1.796941 0.000000 2.842893 2.200950 4.179906 5.304661 2.812392 2.794767 3.511628 1.104617 5.906358 6.558292 4.241475 4.690469 5.121434 3.120053 3.824676 2.601830 3.783106 4.388438 3.806579 1.794258 1.777133 0.000000 2.746732 4.009332 2.805529 2.200440 2.858540 5.163750 3.886044 4.860653 1.104233 3.516619 3.852766 3.100508 2.497285 6.021001 5.089183 5.628742 4.961664 3.737186 3.430045 5.759113 4.510945 5.343773 0.000000 4.029394 4.576264 2.825883 2.200933 3.612057 5.345089 4.198350 5.806078 1.108098 2.824915 3.792399 2.588131 3.093037 6.179248 4.901157 5.928765 5.209540 3.568471 4.042078 6.577521 5.710529 6.356297 1.795753 0.000000 4.078606 5.479553 3.516979 2.197546 4.163219 6.378013 5.431191 6.464906 1.105594 2.792091 4.356076 3.798457 2.515212 7.327604 6.084139 6.735722 6.513648 5.044167 5.112888 7.399810 6.205245 6.819295 1.784598 1.787621 0.000000 4.963644 6.123892 3.509760 2.197324 4.763798 6.459584 6.459808 7.300330 2.786394 1.105733 3.720244 3.862512 2.534867 7.509171 5.926327 6.551881 7.506209 5.916810 6.557790 8.243869 7.385921 7.400883 3.796955 3.155332 2.570682 0.000000 4.598025 5.372559 2.799748 2.206573 4.162177 5.341704 6.003467 6.574298 3.522363 1.106641 2.478923 3.248739 2.526326 6.399313 4.774118 5.250918 6.960757 5.513670 6.369760 7.462618 6.904048 6.527866 4.376877 3.851864 3.803563 1.787842 0.000000 4.941427 5.346001 2.812173 2.202198 4.303317 5.436312 5.497528 6.741853 2.834030 1.107843 3.004908 2.685034 3.105703 6.391758 4.690555 5.700456 6.439203 4.755431 5.807685 7.533518 7.004074 6.983845 3.853781 2.657283 3.176487 1.785763 1.789683 0.000000 C9H18O 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 0 124.09570000000001 AuxInfo=1/0/N:9,10,6,7,8,3,4,5,2,1/E:(1,2)(3,4,5)/CRV:8.3,10.1/rA:28O1CCCC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s2;s2;s4;s4;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1991224 0.7060046 0.6706551 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= 4656 NPrTT= 22842 LenC2= 4492 LenP2D= 15569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.48D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -428.061033574871 -428.182020273148 -0.120986698277 -428.300616098955 -0.118595825808 -427.507339389663 0.793276709293 -428.305863705441 -0.798524315778 -428.396093772578 -0.090230067138 -428.396157772385 -0.000063999806 -428.396233484586 -0.000075712202 -428.396235604036 -0.000002119450 -428.396287128208 -0.000051524172 -428.396287248362 -0.000000120153 -428.396287211864 0.000000036498 -428.396287342924 -0.000000131060 -428.396287343374 -0.000000000450 -428.396287343437 -0.000000000063 -428.396287343433 0.000000000004 -428.396287343 16 4.260534196004e+02 -2.132959815664e+03 7.098546886314e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 402653184 MDV= 359178641 LenX= 359178641 LenY= 359159704 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= 9316 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692301. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.41D-15 1.15D-09 XBig12= 9.87D+01 2.98D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.41D-15 1.15D-09 XBig12= 3.12D+01 1.56D+00. 84 vectors produced by pass 2 Test12= 4.41D-15 1.15D-09 XBig12= 2.63D-02 1.70D-02. 84 vectors produced by pass 3 Test12= 4.41D-15 1.15D-09 XBig12= 5.50D-06 2.57D-04. 32 vectors produced by pass 4 Test12= 4.41D-15 1.15D-09 XBig12= 2.48D-10 1.14D-06. 3 vectors produced by pass 5 Test12= 4.41D-15 1.15D-09 XBig12= 5.66D-15 6.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 371 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.666 0.657 94.948 -0.902 1.435 88.842 153.521 -1.614 165.118 -3.840 15.962 151.295 (Enter /mnt/data/applications/G09/g09/l716.exe) PT902.900S 2017-12-21T08:53:03.000+01:00 -18.75032 -9.98137 -9.92289 -9.90088 -9.89954 -9.89356 -9.89232 -9.88041 -9.87774 -9.87498 -0.94611 -0.74579 -0.72604 -0.64485 -0.62418 -0.61280 -0.60860 -0.54926 -0.49849 -0.44942 -0.42672 -0.41392 -0.39954 -0.39350 -0.37987 -0.37233 -0.35592 -0.34650 -0.33819 -0.33322 -0.32582 -0.32179 -0.31554 -0.30829 -0.29188 -0.28795 -0.28349 -0.28106 -0.27469 -0.19241 -0.05973 0.06442 0.08568 0.10445 0.11049 0.11201 0.11605 0.12230 0.12771 0.13785 0.14195 0.14703 0.15311 0.16065 0.16648 0.17424 0.17561 0.18292 0.18592 0.19591 0.20381 0.20573 0.22025 0.22483 0.23225 0.23980 0.25285 0.27283 0.27939 0.28651 0.28847 0.29347 0.30233 0.31910 0.32932 0.33815 0.34666 0.36470 0.36766 0.37906 0.38386 0.40286 0.40504 0.42173 0.45085 0.45742 0.46326 0.49036 0.51387 0.51586 0.53842 0.55937 0.57685 0.62775 0.68893 0.74543 0.76618 0.80273 0.84268 0.88832 0.90313 0.93921 0.95053 0.97493 0.98273 1.00336 1.02353 1.05847 1.06231 1.07293 1.08898 1.10116 1.12884 1.14046 1.14184 1.15166 1.16044 1.16729 1.19196 1.25480 1.26768 1.29225 1.32130 1.35138 1.43271 1.69922 22.43035 22.54149 22.58262 22.62158 22.63869 22.64551 22.65639 22.68598 22.69198 41.55424 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 O 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 H H -0.204932 0.183751 -0.511828 -0.037960 0.165516 -0.717689 -0.700453 -0.703393 -0.708857 -0.713782 0.233353 0.225369 0.232836 0.216828 0.222827 0.221295 0.219762 0.210003 0.231339 0.199289 0.237082 0.219175 0.242494 0.193558 0.212646 0.218974 0.210765 0.202030 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.204932 0.183751 -0.053106 0.194876 0.165516 -0.056738 -0.039349 -0.047846 -0.060159 -0.082013 0.00000 -1.56124732e-01 9.18068166e-01 6.05065892e-01 1.12666298e+02 6.56524471e-01 9.49480057e+01 -9.01706446e-01 1.43523284e+00 8.88424896e+01 -9.9689 0.0003 0.0005 0.0007 6.0193 11.3821 34.4060 43.1139 85.4338 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.5204 43.0635 85.4173 136.4703 166.2991 206.7325 211.5367 234.4941 236.2406 253.6641 263.4962 287.9243 341.1756 356.0872 363.1456 379.9806 418.2567 466.7195 555.7940 586.8526 751.1821 825.6579 834.8426 876.5259 919.0384 926.5128 934.6494 948.0355 949.5492 961.8007 1000.8884 1010.7797 1056.6232 1098.9938 1143.5211 1181.7532 1196.6567 1220.8272 1227.9141 1248.3783 1285.9446 1326.7250 1346.1002 1371.6014 1377.1422 1377.7012 1394.7072 1401.4508 1425.6292 1454.3480 1462.9488 1464.8077 1468.3239 1471.8684 1476.8694 1481.3796 1482.1305 1489.3407 1495.4102 1609.6637 2954.1855 2964.0532 2969.7565 2975.0010 2977.5454 2987.3842 2997.9733 3020.2815 3054.8599 3064.5438 3068.9628 3069.4772 3072.7960 3078.6818 3082.0709 3082.4729 3082.8781 3098.9146 3.8392 2.4631 2.9242 3.1845 1.0639 1.5222 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