Gaussian 09 GINC-KIMIK2071 CBGUSER 000291988 EM64L-G09RevD.01 10-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 184.10459999999995 0 1 AuxInfo=1/0/N:11,7,14,13,8,6,10,5,12,9,4,2,3,1/CRV:5.3,7.3,9.3,10.3,11.1,12.1/rA:30OO1OO1CCCC3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s8;s10;s3s4s10;s1;s3;s5;s6;s6;s7;s7;s7;s8;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6515.inp" -scrdir="/scratch/" chk=000291988.chk nprocshared=4 mem=3GB #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 000291988 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 13 13 13 14 14 14 9 13 9 12 14 12 6 7 9 15 8 16 17 18 19 20 10 21 11 12 22 23 24 25 26 27 28 29 30 1.3806 1.4532 1.2069 1.3794 1.4533 1.2118 1.5393 1.528 1.523 1.1239 1.4963 1.1131 1.1119 1.0982 1.0986 1.0968 1.3435 1.0979 1.489 1.4924 1.1031 1.0995 1.1022 1.0947 1.0942 1.0951 1.0946 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 6 6 6 7 7 9 5 5 5 8 8 16 5 5 5 18 18 19 6 6 10 1 1 2 8 8 11 10 10 10 22 22 23 3 3 4 1 1 1 25 25 26 3 3 3 28 28 29 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 7 9 15 9 15 15 8 16 17 16 17 17 18 19 20 19 20 20 10 21 21 2 5 5 11 12 12 22 23 24 23 24 24 4 10 10 25 26 27 26 27 27 28 29 30 29 30 30 116.3921 116.1479 111.6715 111.1435 109.3811 108.7122 109.1607 106.6263 111.4991 109.4886 109.5476 111.7977 109.0655 105.2382 111.5608 111.6904 111.2822 107.4177 107.1032 107.5473 124.8671 114.8487 120.283 121.4475 110.7358 127.8027 125.5954 117.3201 117.0826 111.9117 111.0725 111.745 107.8486 107.1332 106.8748 120.9574 110.9484 128.0939 109.0816 102.7667 109.9876 112.2033 110.5121 111.9948 109.4087 109.7714 102.5164 110.5994 112.0862 112.1444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 9 14 14 12 12 12 7 7 7 9 9 9 15 15 15 6 6 6 9 9 9 15 15 15 6 6 7 7 15 15 5 5 16 16 17 17 6 6 21 21 8 8 8 12 12 12 8 8 11 11 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 10 9 9 13 13 13 12 12 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 2 5 25 26 27 4 10 28 29 30 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 20 1 2 1 2 1 2 10 21 10 21 10 21 11 12 11 12 22 23 24 22 23 24 3 4 3 4 -0.4349 -179.1742 -68.4148 172.351 52.9418 0.6396 -179.1979 63.4311 -58.1056 -177.453 168.0403 -67.7135 47.2165 -70.3714 53.8748 168.8048 47.097 171.3432 -73.7268 -179.5108 60.2542 -59.9544 57.5056 -62.7294 177.062 -58.4393 -178.6744 61.1171 -49.3831 131.9781 73.9175 -104.7213 -168.5144 12.8468 110.5036 -69.8928 -12.4327 167.1709 -128.3911 51.2125 -0.7731 178.6982 179.6435 -0.8853 -26.4804 94.119 -146.6322 154.0473 -85.3533 33.8955 166.4943 -13.3286 -13.9886 166.1885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 143 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6252 LenP2D= 20786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.58D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00141 0.00294 0.00382 0.00402 0.00701 0.00911 0.00987 0.01490 0.01678 0.01962 0.01978 0.02880 0.03980 0.04177 0.04540 0.04812 0.05478 0.05559 0.05679 0.05760 0.05972 0.07155 0.07430 0.09267 0.10143 0.10163 0.10571 0.10628 0.12896 0.15051 0.15684 0.15966 0.15998 0.16001 0.16002 0.16011 0.16013 0.16028 0.16031 0.16052 0.16107 0.16538 0.16655 0.18157 0.22002 0.22853 0.24227 0.24909 0.24981 0.25050 0.25296 0.25764 0.27304 0.28000 0.29109 0.29518 0.31317 0.31414 0.32279 0.32441 0.32652 0.33314 0.33419 0.33742 0.33821 0.33856 0.33889 0.33987 0.34136 0.34236 0.34273 0.34282 0.34291 0.34325 0.34597 0.35626 0.37875 0.39627 0.48919 0.49759 0.57221 0.82849 1.00459 RFO step: Lambda=-1.78971324D-08. 1 2 3 0.00116660 0.00000117 0.00000000 0.00000110 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.64766 2.80195 2.36417 2.65339 2.79781 2.37655 2.95181 2.93267 2.88732 2.08955 2.84968 2.08385 2.09754 2.08696 2.08607 2.08826 2.58650 2.08053 2.86249 2.83253 2.08114 2.08948 2.08617 2.08414 2.07690 2.08441 2.08463 2.08478 2.07717 2.01771 2.00954 1.93519 1.95357 1.90783 1.91834 1.90655 1.83957 1.96996 1.89950 1.86192 1.96012 1.89471 1.87255 1.94132 1.93088 1.91893 1.89165 1.88555 1.89420 2.22842 2.02523 2.02954 2.13823 1.94242 2.20209 2.19721 2.02113 2.06482 1.94700 1.93617 1.92926 1.89961 1.89353 1.85542 2.12710 1.94277 2.21331 1.92370 1.83009 1.92386 1.94148 1.90348 1.94058 1.92561 1.92534 1.82983 1.90029 1.94143 1.94092 -0.00619 -3.11744 -1.04801 -3.13906 1.05406 0.00096 3.13939 1.04450 -1.05579 3.13632 3.00287 -1.09186 0.92342 -1.13129 1.05716 3.07244 0.90002 3.08847 -1.17943 -3.13899 1.04080 -1.05116 0.97499 -1.12841 3.06282 -1.03537 -3.13877 1.05245 -0.92050 2.25278 1.23801 -1.87188 -2.99271 0.18058 2.04890 -1.09212 -0.10636 3.03580 -2.17394 0.96823 -0.01119 3.12209 3.12983 -0.02008 -0.14915 1.97184 -2.25763 3.00095 -1.16125 0.89247 3.12343 -0.02151 -0.02581 3.11243 0.00003 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00008 0.00006 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00008 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00010 -0.00004 0.00010 0.00009 -0.00005 0.00007 0.00002 -0.00004 0.00001 -0.00005 0.00000 0.00003 0.00002 0.00004 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00006 -0.00003 0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00008 -0.00080 -0.00078 -0.00081 0.00002 -0.00011 0.00061 0.00060 0.00058 -0.00020 -0.00013 -0.00015 -0.00014 -0.00007 -0.00009 -0.00028 -0.00021 -0.00023 0.00001 0.00003 0.00001 0.00007 0.00009 0.00007 0.00002 0.00004 0.00002 -0.00085 -0.00092 -0.00085 -0.00092 -0.00072 -0.00079 -0.00004 -0.00006 -0.00012 -0.00014 -0.00009 -0.00010 -0.00009 -0.00011 -0.00007 -0.00009 -0.00018 -0.00014 -0.00018 -0.00016 -0.00011 -0.00016 0.00073 0.00059 0.00071 0.00057 0.00005 -0.00002 0.00000 0.00004 -0.00003 -0.00002 -0.00003 -0.00005 0.00001 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00020 0.00001 0.00012 0.00006 -0.00003 -0.00001 -0.00004 0.00005 0.00000 0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00006 -0.00004 -0.00002 0.00001 -0.00007 0.00007 0.00012 -0.00004 -0.00008 0.00006 -0.00001 0.00003 -0.00005 -0.00003 -0.00001 0.00008 -0.00008 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00012 -0.00016 -0.00015 -0.00014 0.00004 0.00005 0.00052 0.00051 0.00049 0.00030 0.00027 0.00023 0.00034 0.00031 0.00028 0.00019 0.00016 0.00013 -0.00005 -0.00004 -0.00005 0.00008 0.00010 0.00009 0.00002 0.00004 0.00002 -0.00085 -0.00101 -0.00086 -0.00101 -0.00074 -0.00090 0.00038 0.00038 0.00043 0.00043 0.00045 0.00045 -0.00009 -0.00001 -0.00009 -0.00001 0.00075 0.00072 0.00072 0.00067 0.00064 0.00064 -0.00031 -0.00029 -0.00024 -0.00022 0.00008 -0.00001 0.00000 0.00006 -0.00002 -0.00003 -0.00001 -0.00013 0.00007 -0.00001 0.00004 0.00000 0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00003 -0.00029 -0.00003 0.00023 0.00015 -0.00008 0.00005 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00005 0.00002 0.00006 -0.00007 -0.00006 -0.00001 0.00006 -0.00006 -0.00001 0.00003 -0.00010 0.00008 0.00010 -0.00006 -0.00004 0.00005 0.00005 -0.00001 -0.00004 -0.00001 -0.00005 0.00009 -0.00011 0.00002 0.00000 0.00002 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00005 0.00003 -0.00001 -0.00006 0.00000 0.00002 -0.00021 -0.00096 -0.00092 -0.00095 0.00006 -0.00006 0.00113 0.00111 0.00107 0.00010 0.00014 0.00009 0.00020 0.00024 0.00019 -0.00009 -0.00005 -0.00010 -0.00004 0.00000 -0.00004 0.00016 0.00019 0.00016 0.00004 0.00008 0.00004 -0.00170 -0.00193 -0.00171 -0.00193 -0.00146 -0.00169 0.00034 0.00032 0.00031 0.00030 0.00037 0.00035 -0.00018 -0.00012 -0.00016 -0.00011 0.00057 0.00058 0.00055 0.00051 0.00053 0.00049 0.00042 0.00030 0.00047 0.00035 2.64775 2.80194 2.36417 2.65345 2.79780 2.37652 2.95181 2.93254 2.88739 2.08954 2.84973 2.08384 2.09756 2.08698 2.08607 2.08828 2.58651 2.08053 2.86248 2.83257 2.08114 2.08949 2.08619 2.08416 2.07690 2.08442 2.08464 2.08479 2.07718 2.01768 2.00952 1.93522 1.95327 1.90780 1.91857 1.90670 1.83949 1.97002 1.89948 1.86193 1.96013 1.89469 1.87251 1.94137 1.93091 1.91899 1.89158 1.88550 1.89419 2.22848 2.02517 2.02953 2.13826 1.94232 2.20217 2.19731 2.02107 2.06478 1.94705 1.93621 1.92926 1.89957 1.89352 1.85537 2.12719 1.94266 2.21333 1.92370 1.83011 1.92390 1.94145 1.90346 1.94057 1.92560 1.92539 1.82985 1.90028 1.94137 1.94091 -0.00618 -3.11765 -1.04896 -3.13999 1.05311 0.00102 3.13934 1.04562 -1.05468 3.13739 3.00297 -1.09172 0.92351 -1.13109 1.05740 3.07263 0.89993 3.08842 -1.17953 -3.13903 1.04080 -1.05120 0.97515 -1.12822 3.06297 -1.03533 -3.13869 1.05250 -0.92220 2.25086 1.23631 -1.87382 -2.99417 0.17889 2.04924 -1.09180 -0.10605 3.03610 -2.17357 0.96858 -0.01137 3.12197 3.12967 -0.02018 -0.14858 1.97242 -2.25708 3.00145 -1.16073 0.89296 3.12385 -0.02121 -0.02534 3.11278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.007433 0.001167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.271514e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 13 13 13 14 14 14 9 13 9 12 14 12 6 7 9 15 8 16 17 18 19 20 10 21 11 12 22 23 24 25 26 27 28 29 30 1.4011 1.4827 1.2511 1.4041 1.4805 1.2576 1.562 1.5519 1.5279 1.1057 1.508 1.1027 1.11 1.1044 1.1039 1.1051 1.3687 1.101 1.5148 1.4989 1.1013 1.1057 1.104 1.1029 1.099 1.103 1.1031 1.1032 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 6 6 6 7 7 9 5 5 5 8 8 16 5 5 5 18 18 19 6 6 10 1 1 2 8 8 11 10 10 10 22 22 23 3 3 4 1 1 1 25 25 26 3 3 3 28 28 29 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 7 9 15 9 15 15 8 16 17 16 17 17 18 19 20 19 20 20 10 21 21 2 5 5 11 12 12 22 23 24 23 24 24 4 10 10 25 26 27 26 27 27 28 29 30 29 30 30 115.6061 115.1383 110.8782 111.9311 109.3106 109.9129 109.2371 105.3994 112.8707 108.8333 106.6801 112.3068 108.5591 107.2891 111.2293 110.6315 109.9469 108.3833 108.0343 108.5299 127.6788 116.0371 116.2841 122.5113 111.2926 126.1704 125.8906 115.8025 118.3053 111.5548 110.9342 110.5386 108.8394 108.4911 106.3079 121.8738 111.3125 126.8134 110.22 104.8567 110.2289 111.2388 109.0612 111.1869 110.3291 110.3139 104.8414 108.8787 111.2357 111.2063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 9 9 9 14 14 12 12 12 7 7 7 9 9 9 15 15 15 6 6 6 9 9 9 15 15 15 6 6 7 7 15 15 5 5 16 16 17 17 6 6 21 21 8 8 8 12 12 12 8 8 11 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 13 13 13 12 12 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 2 5 25 26 27 4 10 28 29 30 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 20 1 2 1 2 1 2 10 21 10 21 10 21 11 12 11 12 22 23 24 22 23 24 3 4 3 -0.3547 -178.6163 -60.0465 -179.8551 60.3932 0.0551 179.874 59.8452 -60.4924 179.6978 172.052 -62.559 52.9082 -64.8183 60.5707 176.0379 51.5673 176.9563 -67.5765 -179.8508 59.6334 -60.2271 55.8628 -64.6529 175.4865 -59.3225 -179.8383 60.3011 -52.741 129.075 70.933 -107.251 -171.4696 10.3465 117.3933 -62.5738 -6.0942 173.9387 -124.5577 55.4752 -0.641 178.8826 179.326 -1.1503 -8.5456 112.9779 -129.3524 171.9415 -66.535 51.1347 178.9595 -1.2326 -1.4788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:11,7,14,13,8,6,10,5,12,9,4,2,3,1/CRV:5.3,7.3,9.3,10.3,11.1,12.1/rA:30OO1OO1CCCC3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s8;s10;s3s4s10;s1;s3;s5;s6;s6;s7;s7;s7;s8;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258616 0.000000 5.433997 5.672366 0.000000 5.897848 5.721230 2.256313 0.000000 2.390560 2.455538 5.698340 5.195969 0.000000 2.811527 3.569740 4.876744 4.368453 1.539261 0.000000 2.997768 3.359198 7.138779 6.635477 1.527975 2.537934 0.000000 3.507081 3.820963 3.584174 2.877351 2.509270 1.496305 3.854220 0.000000 1.380618 1.206899 5.433607 5.452003 1.523048 2.525916 2.479428 3.095355 0.000000 3.687910 4.222451 2.366849 2.434537 3.517476 2.518451 4.884082 1.343549 3.612685 0.000000 3.300889 4.475814 2.682644 3.692748 4.028752 3.065705 5.197265 2.520114 3.777883 1.488971 0.000000 5.004459 5.126402 1.379428 1.211783 4.734975 3.851850 6.182357 2.423376 4.779608 1.492360 2.543125 0.000000 1.453199 2.670156 5.730768 6.620771 3.743644 4.193274 4.305496 4.636683 2.408641 4.495731 3.827951 5.626397 0.000000 6.811583 6.806075 1.453253 2.656523 6.971938 6.197179 8.450861 4.808830 6.711780 3.714854 4.126683 2.404502 7.024912 0.000000 3.316170 2.597235 5.824485 4.970716 1.123868 2.186447 2.173717 2.665920 2.135951 3.799694 4.632603 4.748917 4.531832 6.954772 0.000000 2.425978 3.879244 4.958340 4.901272 2.179830 1.113140 2.848220 2.171401 2.722684 2.688561 2.654717 4.162592 3.740032 6.368157 3.104767 0.000000 3.784793 4.508701 5.601978 4.784481 2.179638 1.111860 2.687247 2.135893 3.477157 3.265340 3.900660 4.463834 5.207545 6.855975 2.610937 1.768023 0.000000 3.404982 3.261764 7.828980 7.332913 2.184938 3.501568 1.098168 4.676375 2.719966 5.682187 6.003598 6.910043 4.492205 9.100371 2.515358 3.842714 3.721263 0.000000 2.746280 3.774860 7.335748 7.104989 2.186916 2.810971 1.098648 4.244110 2.764555 5.088714 5.095707 6.502054 3.985739 8.720526 3.104742 2.676588 3.000490 1.770677 0.000000 3.988063 4.310970 7.608219 6.837788 2.180456 2.801674 1.096845 4.112788 3.449798 5.285488 5.748877 6.527075 5.350577 8.882539 2.527899 3.248045 2.495771 1.765652 1.771079 0.000000 4.371700 4.210675 3.939199 2.573603 2.902068 2.196581 4.219307 1.097892 3.676465 2.120888 3.507048 2.609673 5.503922 4.931710 2.620549 3.112935 2.484257 4.946521 4.824517 4.304418 0.000000 2.315488 3.875245 3.672727 4.549248 3.469136 2.739227 4.467216 2.726879 3.059670 2.158610 1.103058 3.451771 2.890734 5.118990 4.265642 2.092811 3.670069 5.230305 4.229976 5.136753 3.803297 0.000000 4.061491 5.476619 3.109010 4.093137 4.715160 3.513181 5.730565 3.084883 4.664260 2.145514 1.099514 3.028202 4.627247 4.450929 5.377566 2.942576 4.117591 6.637517 5.516372 6.158428 4.040585 1.780208 0.000000 3.762318 4.735320 2.264797 3.893661 4.807946 4.044496 6.032927 3.359903 4.270080 2.155932 1.102247 2.682356 3.896443 3.615042 5.342444 3.670092 4.945597 6.736670 5.934417 6.677975 4.236710 1.774274 1.768470 0.000000 2.085720 2.764708 4.957525 6.053901 4.121844 4.424907 4.984519 4.505567 2.745519 4.118439 3.455075 5.032924 1.094684 6.164766 4.756991 4.069224 5.512489 5.213625 4.811610 5.993329 5.336969 2.755662 4.360824 3.256203 0.000000 2.002952 3.713611 6.137769 7.197307 4.386044 4.609097 4.758490 5.163760 3.257974 4.927867 3.983082 6.125311 1.094198 7.468237 5.308399 3.912958 5.543624 5.041453 4.199781 5.752444 6.132105 2.980086 4.570516 4.059656 1.816834 0.000000 2.097388 2.565408 6.601968 7.370776 4.063808 4.841302 4.427719 5.365586 2.648438 5.372631 4.857436 6.455626 1.095122 7.836417 4.738036 4.520865 5.814373 4.342294 4.174792 5.520465 6.121610 3.937536 5.695056 4.908468 1.799380 1.814973 0.000000 6.978191 6.610821 2.089827 2.685929 6.987731 6.408898 8.506165 4.983287 6.688768 4.064994 4.686994 2.708454 7.172763 1.094621 6.817693 6.724698 7.093477 9.055207 8.888758 8.951233 4.937732 5.581002 5.192825 4.194935 6.279297 7.753127 7.869923 0.000000 7.464721 7.546069 2.094402 2.611274 7.408286 6.479947 8.856418 5.060225 7.347921 4.056953 4.586347 2.675535 7.821681 1.094675 7.362014 6.685133 6.986569 9.578306 9.141607 9.170186 5.077057 5.648697 4.707263 4.256479 7.033644 8.222931 8.673922 1.799910 0.000000 7.145713 7.273901 1.999799 3.706074 7.628890 6.870730 9.081687 5.574978 7.206499 4.363191 4.431085 3.255870 7.162889 1.094465 7.712437 6.898722 7.596885 9.718836 9.256053 9.591046 5.838078 5.386319 4.695769 3.697726 6.237488 7.514346 7.989193 1.815756 1.816420 0.000000 1.1298989 0.3540864 0.3137331 -10.01566 -9.94994 -9.94302 -9.92628 -9.91680 -9.90893 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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|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 -18.80487 -18.79592 -18.76117 -18.74878 -10.02480 -10.01566 -9.94994 -9.94302 -9.92628 -9.91680 -9.90893 -9.90583 -9.89406 -9.88116 -1.03107 -1.02109 -0.94816 -0.93714 -0.76647 -0.73577 -0.67505 -0.66278 -0.64326 -0.60911 -0.57536 -0.53273 -0.50788 -0.47985 -0.46497 -0.44249 -0.43812 -0.42871 -0.41689 -0.40638 -0.39249 -0.39027 -0.38953 -0.38022 -0.37251 -0.36538 -0.34819 -0.34590 -0.33985 -0.33286 -0.32380 -0.31181 -0.30564 -0.29636 -0.29237 -0.26065 -0.25271 -0.23223 -0.22476 -0.21895 -0.06793 -0.03747 0.03740 0.04471 0.05942 0.07983 0.09692 0.10201 0.10642 0.11178 0.12676 0.13176 0.14205 0.14688 0.15624 0.15864 0.16538 0.17357 0.17619 0.17837 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13233 0.85935 0.94553 0.88357 1.26242 1.02934 1.15268 0.48385 0.21003 0.32470 1.13245 0.85921 0.97467 0.83001 1.01091 1.25045 1.15152 0.36201 0.35057 0.27410 1.13234 0.85933 0.94818 0.87977 1.04798 1.16224 1.23205 0.23394 0.34564 0.43913 1.13244 0.85924 0.97231 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0.25310 0.50576 0.23282 0.51386 0.24286 0.51581 0.25423 0.51253 0.24334 0.51356 0.24668 0.51320 0.24661 0.51587 0.25605 -0.9161 1.0750 2.7183 3.0634 -75.6542 -79.0093 -88.5905 8.7957 -2.5166 2.1476 5.4304 2.0754 -7.5059 8.7957 -2.5166 2.1476 46.1869 10.5436 -2.4465 -18.6211 26.4441 3.9044 9.8035 -3.6433 5.9210 -21.2697 -3005.1975 -859.3220 -446.3747 93.6107 41.3724 -19.8783 -23.9964 34.9738 -29.1069 -686.0543 -662.2228 -231.0908 -29.4519 8.2695 14.1899 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 0 184.10459999999995 AuxInfo=1/0/N:11,7,14,13,8,6,10,5,12,9,4,2,3,1/CRV:5.3,7.3,9.3,10.3,11.1,12.1/rA:30OO1OO1CCCC3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s8;s10;s3s4s10;s1;s3;s5;s6;s6;s7;s7;s7;s8;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326453 0.000000 5.758025 6.097358 0.000000 5.850066 5.515381 2.327668 0.000000 2.419143 2.481120 5.946637 5.136924 0.000000 2.894516 3.617329 4.977799 4.356858 1.562031 0.000000 3.028067 3.440074 7.361750 6.614058 1.551900 2.564402 0.000000 3.541960 3.833821 3.638522 2.857253 2.558306 1.507988 3.914090 0.000000 1.401083 1.251064 5.774598 5.325300 1.527905 2.560705 2.521523 3.107293 0.000000 3.846428 4.411434 2.397529 2.467269 3.659498 2.582749 5.007794 1.368716 3.772813 0.000000 3.651866 4.895489 2.727830 3.781807 4.265464 3.178673 5.386881 2.568810 4.122488 1.514767 0.000000 5.111667 5.220597 1.404114 1.257618 4.825721 3.889292 6.275527 2.430245 4.868636 1.498908 2.587363 0.000000 1.482731 2.728927 6.134488 6.551309 3.789907 4.300311 4.364337 4.679141 2.440733 4.677411 4.258526 5.749284 0.000000 7.109430 7.169034 1.480540 2.710853 7.193467 6.292021 8.661190 4.860993 7.010281 3.759633 4.205497 2.435106 7.395363 0.000000 3.320165 2.567338 6.118915 4.908275 1.105742 2.192018 2.182162 2.745180 2.110551 3.972449 4.885208 4.871638 4.544045 7.216919 0.000000 2.568367 3.993661 5.086571 4.955517 2.183583 1.102724 2.811264 2.179996 2.799629 2.766128 2.789538 4.237337 3.931518 6.505830 3.093305 0.000000 3.886479 4.505406 5.619004 4.767085 2.160390 1.109973 2.701163 2.138122 3.486400 3.294298 3.967521 4.464415 5.335952 6.864920 2.533535 1.782011 0.000000 3.403884 3.339142 8.119452 7.294935 2.206630 3.533699 1.104371 4.747952 2.752333 5.835033 6.241552 7.027469 4.510734 9.374119 2.533254 3.820835 3.727949 0.000000 2.774269 3.884071 7.488932 7.066744 2.198696 2.812585 1.103902 4.254416 2.813909 5.150573 5.215701 6.545036 4.060859 8.871861 3.102939 2.609415 3.035681 1.790861 0.000000 4.031083 4.366202 7.757667 6.822071 2.190809 2.807403 1.105059 4.164961 3.480937 5.374827 5.874009 6.592045 5.422282 9.021821 2.520553 3.180527 2.482581 1.787855 1.793072 0.000000 4.328851 4.059913 3.916453 2.432307 2.913730 2.223443 4.294625 1.100969 3.582897 2.102405 3.526187 2.534816 5.433444 4.889019 2.658634 3.135882 2.530374 5.015568 4.861441 4.408992 0.000000 2.909500 4.572888 3.815106 4.624388 3.763723 2.770284 4.661408 2.727708 3.622261 2.175575 1.101291 3.519224 3.641115 5.294319 4.580117 2.067705 3.598196 5.525003 4.327065 5.206371 3.810847 0.000000 4.639515 5.980531 2.793334 4.119630 5.134002 3.854258 6.156346 3.247506 5.157093 2.171167 1.105707 2.930888 5.253293 4.174159 5.749861 3.396600 4.430686 7.088690 5.923096 6.519195 4.136802 1.794955 0.000000 3.817774 4.941806 2.554497 4.037489 4.855636 4.019766 6.033928 3.326582 4.374452 2.164857 1.103956 2.815127 4.033881 3.936782 5.443673 3.651136 4.920358 6.773959 5.851856 6.651211 4.181243 1.789621 1.768282 0.000000 2.131952 2.712888 5.477586 5.984395 4.148190 4.547567 5.026088 4.565381 2.731261 4.363725 4.028571 5.203582 1.102880 6.627633 4.735885 4.313905 5.643222 5.199937 4.880406 6.046244 5.236472 3.688046 5.059684 3.583659 0.000000 2.059624 3.794849 6.386341 7.107829 4.477443 4.743238 4.892373 5.187379 3.320602 5.027554 4.282065 6.167450 1.099046 7.695847 5.359693 4.132875 5.738387 5.139963 4.358430 5.907509 6.070233 3.553473 5.139298 4.023555 1.817262 0.000000 2.132172 2.713360 7.104775 7.340619 4.134995 4.962761 4.487280 5.455338 2.733975 5.613591 5.323329 6.647300 1.103024 8.313227 4.786237 4.696501 5.937813 4.362169 4.244249 5.589548 6.099523 4.691483 6.334166 5.109634 1.796544 1.816817 0.000000 7.172552 6.894123 2.131601 2.686508 7.215414 6.522025 8.738601 5.061197 6.926795 4.108343 4.733843 2.723532 7.373626 1.103137 7.118041 6.851055 7.148448 9.347132 9.043606 9.145967 4.939823 5.768893 4.922254 4.376045 6.517388 7.799320 8.197604 0.000000 7.740221 7.779613 2.131472 2.694416 7.533176 6.525416 8.972927 5.072445 7.557587 4.109673 4.718001 2.728063 8.185282 1.103219 7.485409 6.814734 6.935259 9.735885 9.233977 9.206115 4.966856 5.800862 4.540803 4.670830 7.486887 8.500126 9.107955 1.794871 0.000000 7.606080 7.847058 2.057648 3.779381 7.964564 7.035443 9.399180 5.678594 7.672738 4.454599 4.562907 3.317934 7.745247 1.099191 8.086448 7.109540 7.655022 10.122776 9.511379 9.811885 5.840219 5.646109 4.401995 4.125042 6.949817 7.924347 8.694785 1.817559 1.817307 0.000000 1.1010695 0.3284150 0.3008683 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6203 LenP2D= 20521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.55D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -690.326188455600 -690.285217141048 0.040971314552 -690.539552399900 -0.254335258852 -690.536997256473 0.002555143427 -690.640155274931 -0.103158018459 -690.670289448454 -0.030134173522 -690.670625680232 -0.000336231778 -690.670806408038 -0.000180727807 -690.670819840753 -0.000013432715 -690.670850745393 -0.000030904640 -690.670850600684 0.000000144709 -690.670850993475 -0.000000392791 -690.670851014239 -0.000000020764 -690.670851048225 -0.000000033986 -690.670851048815 -0.000000000590 -690.670851048941 -0.000000000126 -690.670851048940 0.000000000001 -690.670851049 17 6.882252662380e+02 -3.480039397105e+03 1.168843604940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.60428917e-01 4.22940136e-01 1.06947284e+00 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002343798 -0.011189034 0.016392235 -0.001970819 0.032215712 -0.061372635 -0.004716879 0.015092515 0.012790948 0.020718213 -0.050828890 -0.043648335 0.001261137 -0.004886550 -0.013106021 -0.000792365 -0.003403611 0.015236407 -0.011031017 -0.002461293 0.002240239 -0.011679558 -0.015948289 -0.003879520 0.004104873 -0.033956903 0.038293263 0.018137970 0.007775624 -0.003748484 -0.009009275 0.014779138 0.010774901 -0.024749154 0.030743698 0.031419112 -0.001603758 0.002902257 0.005003050 0.001869306 0.004930059 0.002493735 -0.002049203 0.005304051 0.008931085 0.000036445 -0.002259545 -0.006510466 -0.001362780 0.000622689 -0.004045443 -0.003008049 0.001725894 -0.003351221 0.000892135 0.002019305 0.003642538 0.001377231 -0.005634717 -0.000247187 0.004510401 0.001501522 -0.001311486 0.000900063 -0.002413448 0.001176533 0.002468597 -0.001251006 0.004530900 0.001410246 -0.002106837 -0.000663169 0.003405714 0.005879252 -0.001578745 0.000207044 0.006772421 0.002165192 -0.002556163 0.004693486 -0.002395261 0.003430509 0.000129691 -0.005963304 0.005679061 -0.003128830 -0.001208667 0.006463871 0.002381638 -0.002060193 0.061372635 0.014215296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.685109365748 -690.685127335813 -0.000017970066 -690.685127387985 -0.000000052172 -690.685127392056 -0.000000004071 -690.685127420299 -0.000000028243 -690.685127423262 -0.000000002963 -690.685127423313 -0.000000000051 -690.685127423302 0.000000000011 -690.685127423 8 6.873976604725e+02 -3.439974250965e+03 1.149393222870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 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 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 -18.809067 -18.802199 -18.760956 -18.750258 -10.026903 -10.019871 -9.952518 -9.946526 -9.929618 -9.924789 -9.915144 -9.912397 -9.899061 -9.890189 -1.008218 -0.999888 -0.930183 -0.920579 -0.760106 -0.730586 -0.669848 -0.656798 -0.641666 -0.609781 -0.577449 -0.535278 -0.505794 -0.475388 -0.458573 -0.434390 -0.427989 -0.419225 -0.415681 -0.404573 -0.390451 -0.387605 -0.386602 -0.378096 -0.371203 -0.362692 -0.345342 -0.339917 -0.338615 -0.333436 -0.323314 -0.311850 -0.307966 -0.299572 -0.295246 -0.258691 -0.251964 -0.229887 -0.221898 -0.220683 -0.077265 -0.047760 0.030373 0.033794 0.047334 0.080104 0.092646 0.097920 0.103035 0.109590 0.121811 0.131234 0.136087 0.141760 0.150261 0.159884 0.166176 0.168974 0.170466 0.173862 0.175801 0.178316 0.193734 0.198981 0.202226 0.209981 0.215168 0.218926 0.231293 0.235518 0.239480 0.250697 0.257324 0.269471 0.276442 0.279851 0.287797 0.299917 0.308802 0.312657 0.320052 0.342983 0.354786 0.357014 0.372888 0.382825 0.390002 0.408084 0.428037 0.433412 0.434178 0.452584 0.467174 0.482908 0.494659 0.500222 0.519073 0.523875 0.553358 0.581694 0.603161 0.620336 0.670003 0.695957 0.723447 0.731460 0.736091 0.760789 0.788295 0.796372 0.811392 0.829179 0.832676 0.850005 0.857401 0.859270 0.898042 0.918093 0.971314 0.994578 1.000299 1.014655 1.044022 1.049329 1.051599 1.062687 1.070374 1.089702 1.090830 1.101514 1.115930 1.132521 1.145726 1.186032 1.187589 1.217437 1.340099 1.352918 1.377977 1.421375 1.654380 1.661092 1.721244 1.752750 22.337333 22.410791 22.499907 22.511087 22.539845 22.592084 22.633364 22.638108 22.661761 22.745519 41.501174 41.512743 41.545439 41.560773 29.116205 29.116038 29.116962 29.117174 15.956848 15.956732 15.958621 15.958451 15.957631 15.955536 15.955115 15.956632 15.956823 15.955768 2.489180 2.482215 2.827319 2.816454 1.450401 1.528109 1.574269 1.608594 1.545956 1.443553 1.517602 1.698602 1.684337 1.627659 1.176924 1.286291 1.272002 1.284379 1.718143 2.092177 1.303099 1.683379 1.274885 1.362334 1.029205 1.369259 1.310943 1.388530 1.205158 1.444426 1.323119 1.539159 1.737905 1.873519 1.875842 2.308622 2.260069 1.923956 2.261349 2.065373 1.845814 2.307281 1.947828 1.834678 1.984337 1.165054 1.159570 1.108025 1.365773 1.165467 1.175019 1.200791 1.213942 1.859155 1.165879 1.423581 1.529670 1.178378 1.162975 1.148645 1.105872 1.209434 1.408748 1.668932 1.907729 1.472175 1.315711 1.397121 1.321486 1.520452 1.314003 1.697065 1.694436 1.832686 1.623355 1.510278 1.433467 1.544642 1.713600 2.062143 1.685503 1.957749 1.675962 1.811825 2.082888 1.612094 2.086973 1.910545 1.943094 2.093499 1.812615 2.388412 2.056603 1.665341 2.185008 2.474807 2.669290 2.156563 1.849146 2.306920 2.834238 2.460178 2.207639 2.483888 2.539362 2.492908 2.552822 2.408057 2.496934 2.745756 2.680941 2.850178 2.623568 2.945444 2.890018 2.887381 2.960147 3.026679 2.977758 2.880012 2.831014 2.882285 2.536420 2.619657 2.588635 2.743539 2.729071 2.724351 2.694333 2.669293 2.669363 2.751121 2.670101 2.665227 2.817097 2.676761 3.026573 2.883252 3.077327 2.853746 5.074252 5.067917 5.382789 5.388398 57.410873 57.406875 57.391126 57.391371 57.397867 57.403723 57.396168 57.393711 57.377484 57.395716 105.849686 105.849028 105.841340 105.840488 6.873976604725D+02 PT2501.600S 2018-04-10T13:21:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.283804 -0.195907 -0.280592 -0.219677 -0.121667 -0.502960 -0.739792 -0.258900 0.226366 0.244164 -0.845212 0.140836 -0.507966 -0.504681 0.243364 0.247197 0.214994 0.233643 0.235469 0.227953 0.265785 0.257837 0.236722 0.261423 0.243278 0.229956 0.244136 0.239759 0.240193 0.228083 0.00000 -10.01987 -9.95252 -9.94653 -9.92962 -9.92479 -9.91514 -9.91240 -9.89906 -9.89019 -1.00822 -0.99989 -0.93018 -0.92058 -0.76011 -0.73059 -0.66985 -0.65680 -0.64167 -0.60978 -0.57745 -0.53528 -0.50579 -0.47539 -0.45857 -0.43439 -0.42799 -0.41922 -0.41568 -0.40457 -0.39045 -0.38760 -0.38660 -0.37810 -0.37120 -0.36269 -0.34534 -0.33992 -0.33861 -0.33344 -0.32331 -0.31185 -0.30797 -0.29957 -0.29525 -0.25869 -0.25196 -0.22989 -0.22190 -0.22068 -0.07726 -0.04776 0.03037 0.03379 0.04733 0.08010 0.09265 0.09792 0.10304 0.10959 0.12181 0.13123 0.13609 0.14176 0.15026 0.15988 0.16618 0.16897 0.17047 0.17386 0.17580 0.17832 0.19373 0.19898 0.20223 0.20998 0.21517 0.21893 0.23129 0.23552 0.23948 0.25070 0.25732 0.26947 0.27644 0.27985 0.28780 0.29992 0.30880 0.31266 0.32005 0.34298 0.35479 0.35701 0.37289 0.38282 0.39000 0.40808 0.42804 0.43341 0.43418 0.45258 0.46717 0.48291 0.49466 0.50022 0.51907 0.52388 0.55336 0.58169 0.60316 0.62034 0.67000 0.69596 0.72345 0.73146 0.73609 0.76079 0.78830 0.79637 0.81139 0.82918 0.83268 0.85001 0.85740 0.85927 0.89804 0.91809 0.97131 0.99458 1.00030 1.01465 1.04402 1.04933 1.05160 1.06269 1.07037 1.08970 1.09083 1.10151 1.11593 1.13252 1.14573 1.18603 1.18759 1.21744 1.34010 1.35292 1.37798 1.42138 1.65438 1.66109 1.72124 1.75275 22.33733 22.41079 22.49991 22.51109 22.53984 22.59208 22.63336 22.63811 22.66176 22.74552 41.50117 41.51274 41.54544 41.56077 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 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|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 -18.80907 -18.80220 -18.76096 -18.75026 -10.02690 -10.01987 -9.95252 -9.94653 -9.92962 -9.92479 -9.91514 -9.91240 -9.89906 -9.89019 -1.00822 -0.99989 -0.93018 -0.92058 -0.76011 -0.73059 -0.66985 -0.65680 -0.64167 -0.60978 -0.57745 -0.53528 -0.50579 -0.47539 -0.45857 -0.43439 -0.42799 -0.41922 -0.41568 -0.40457 -0.39045 -0.38760 -0.38660 -0.37810 -0.37120 -0.36269 -0.34534 -0.33992 -0.33861 -0.33344 -0.32331 -0.31185 -0.30797 -0.29957 -0.29525 -0.25869 -0.25196 -0.22989 -0.22190 -0.22068 -0.07726 -0.04776 0.03037 0.03379 0.04733 0.08010 0.09265 0.09792 0.10304 0.10959 0.12181 0.13123 0.13609 0.14176 0.15026 0.15988 0.16618 0.16897 0.17047 0.17386 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13241 0.85929 0.95037 0.89495 1.25858 1.00902 1.14582 0.48068 0.21163 0.34076 1.13254 0.85914 0.97776 0.85326 1.00758 1.25931 1.10782 0.37584 0.38381 0.27464 1.13241 0.85927 0.95200 0.89563 1.01468 1.18986 1.20699 0.21108 0.40068 0.41780 1.13253 0.85917 0.97522 0.85490 1.25140 1.08519 1.04066 0.42893 0.36068 0.26778 1.17433 0.81407 0.72761 0.59794 0.86263 0.83810 0.92230 0.01508 0.06638 0.13068 1.17426 0.81416 0.72332 0.67258 0.85452 0.92127 0.90174 0.06754 0.19732 0.14821 1.17425 0.81432 0.72469 0.71021 0.86571 0.91725 0.92258 0.15255 0.21509 0.21838 1.17447 0.81397 0.75589 0.54488 0.87939 0.80766 0.88245 0.05034 0.15577 0.16394 1.17470 0.81387 0.80829 0.26837 0.71035 0.90910 0.79875 0.18351 0.02502 0.05993 1.17442 0.81397 0.75593 0.41715 0.87043 0.84474 0.85952 0.01764 0.07441 -0.04295 1.17418 0.81429 0.72232 0.73074 0.94103 0.91201 0.88210 0.21303 0.20700 0.17967 1.17464 0.81388 0.80526 0.26416 0.85955 0.75529 0.82544 0.09266 0.13643 0.10851 1.17437 0.81434 0.75178 0.67064 0.97892 0.66817 0.98118 0.20279 0.05529 0.20186 1.17437 0.81431 0.75149 0.67078 0.73470 0.97395 0.92063 0.09477 0.20338 0.16732 0.51192 0.23983 0.51229 0.25338 0.50834 0.27954 0.50994 0.25752 0.50888 0.25864 0.51012 0.26884 0.50930 0.23064 0.51149 0.26173 0.50692 0.25521 0.50676 0.25300 0.50953 0.24587 0.51336 0.25768 0.50992 0.24761 0.50956 0.24805 0.50977 0.24942 0.51339 0.25725 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 30 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.283505 -0.231698 -0.280414 -0.256465 -0.149118 -0.474927 -0.715033 -0.228760 0.248118 0.214732 -0.776365 0.164180 -0.499341 -0.505691 0.248250 0.234331 0.212112 0.232539 0.232476 0.221041 0.260054 0.226785 0.237875 0.240247 0.244598 0.228957 0.242473 0.242389 0.240805 0.229354 0.00000 -2.36147571e-01 3.04625900e-01 1.27763239e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6002 0.7743 3.2474 3.3920 -73.2150 -76.5372 -91.6625 6.8772 -2.4879 1.7826 7.2566 3.9344 -11.1910 6.8772 -2.4879 1.7826 68.9299 6.8996 8.9919 -16.1908 18.6315 6.7164 8.6969 -4.7678 5.4056 -20.6601 -3108.3250 -812.0215 -521.6274 70.7168 3.9735 -44.8775 -15.1029 19.3152 -22.5886 -692.7273 -734.1742 -236.3784 -19.9305 -3.1528 21.4073 0 -690.6851274 9.539E-9 1.198E-5 5.3950816,2.9251295,-8.3202111,5.1130134,-1.8496767,1.3253095 C01 [X(C10H16O4)] -0.2361476 0.3046259 1.2776324 @ -0.000003121 0.000011708 0.000034309 0.000004306 0.000009849 -0.000020585 0.000012225 0.000029715 0.000015735 -0.000005519 -0.000003613 0.000007496 -0.000022725 -0.000043227 0.000023104 -0.000022663 0.000012942 -0.000011891 0.000026880 0.000004699 -0.000008029 0.000012177 0.000000554 -0.000017779 0.000009673 -0.000008013 -0.000023580 0.000005485 0.000004777 0.000024784 0.000003034 0.000009700 -0.000012693 -0.000000904 -0.000021480 -0.000031439 -0.000000900 -0.000018865 -0.000001777 -0.000016416 -0.000003890 0.000014884 0.000002302 0.000005533 -0.000002053 -0.000001614 -0.000002522 -0.000006057 0.000003790 -0.000003635 0.000007839 -0.000003654 -0.000003765 -0.000001461 -0.000002501 -0.000001960 0.000000271 -0.000001871 -0.000007388 -0.000000201 -0.000003741 0.000006160 -0.000002179 0.000004989 0.000000141 0.000007722 -0.000000719 -0.000000027 0.000007394 -0.000002313 -0.000000583 0.000001722 0.000001255 0.000002872 -0.000001233 -0.000004142 0.000003130 0.000000257 -0.000004793 0.000002108 -0.000002242 0.000002661 0.000008126 -0.000001402 0.000004232 0.000002078 -0.000001777 0.000004590 0.000004875 0.000000862 184.10459999999995 AuxInfo=1/0/N:11,7,14,13,8,6,10,5,12,9,4,2,3,1/CRV:5.3,7.3,9.3,10.3,11.1,12.1/rA:30OO1OO1CCCC3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s8;s10;s3s4s10;s1;s3;s5;s6;s6;s7;s7;s7;s8;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000291988 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:11,7,14,13,8,6,10,5,12,9,4,2,3,1/CRV:5.3,7.3,9.3,10.3,11.1,12.1/rA:30OO1OO1CCCC3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s8;s10;s3s4s10;s1;s3;s5;s6;s6;s7;s7;s7;s8;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7318.inp" -scrdir="/scratch/" chk=000291988-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 000291988 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000301 0.000066 0.110725 0.031561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.368124e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 912.4982633882 172 400 172 54 54 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 30 30 30 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 0 184.10459999999995 AuxInfo=1/0/N:11,7,14,13,8,6,10,5,12,9,4,2,3,1/CRV:5.3,7.3,9.3,10.3,11.1,12.1/rA:30OO1OO1CCCC3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s8;s10;s3s4s10;s1;s3;s5;s6;s6;s7;s7;s7;s8;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326453 0.000000 5.758025 6.097358 0.000000 5.850066 5.515380 2.327668 0.000000 2.419143 2.481120 5.946636 5.136924 0.000000 2.894516 3.617329 4.977799 4.356859 1.562031 0.000000 3.028067 3.440074 7.361749 6.614058 1.551900 2.564402 0.000000 3.541960 3.833821 3.638522 2.857253 2.558306 1.507988 3.914091 0.000000 1.401082 1.251064 5.774597 5.325300 1.527905 2.560705 2.521523 3.107294 0.000000 3.846428 4.411434 2.397528 2.467269 3.659498 2.582749 5.007795 1.368716 3.772813 0.000000 3.651867 4.895489 2.727829 3.781807 4.265464 3.178672 5.386881 2.568810 4.122487 1.514767 0.000000 5.111668 5.220597 1.404113 1.257618 4.825721 3.889292 6.275527 2.430244 4.868636 1.498908 2.587363 0.000000 1.482730 2.728927 6.134488 6.551309 3.789906 4.300310 4.364336 4.679142 2.440732 4.677411 4.258526 5.749285 0.000000 7.109430 7.169034 1.480540 2.710853 7.193466 6.292021 8.661190 4.860992 7.010281 3.759632 4.205498 2.435106 7.395363 0.000000 3.320165 2.567338 6.118916 4.908275 1.105743 2.192019 2.182162 2.745181 2.110552 3.972450 4.885209 4.871639 4.544045 7.216920 0.000000 2.568368 3.993661 5.086571 4.955518 2.183583 1.102724 2.811264 2.179997 2.799629 2.766129 2.789538 4.237337 3.931518 6.505830 3.093306 0.000000 3.886480 4.505406 5.619003 4.767085 2.160390 1.109973 2.701163 2.138122 3.486400 3.294298 3.967521 4.464415 5.335952 6.864920 2.533535 1.782012 0.000000 3.403884 3.339142 8.119452 7.294935 2.206631 3.533700 1.104371 4.747953 2.752333 5.835033 6.241552 7.027469 4.510733 9.374119 2.533254 3.820835 3.727949 0.000000 2.774269 3.884071 7.488931 7.066744 2.198696 2.812584 1.103901 4.254416 2.813909 5.150573 5.215701 6.545035 4.060858 8.871861 3.102939 2.609414 3.035681 1.790862 0.000000 4.031084 4.366201 7.757667 6.822071 2.190810 2.807403 1.105059 4.164962 3.480937 5.374827 5.874009 6.592045 5.422282 9.021821 2.520552 3.180527 2.482581 1.787855 1.793072 0.000000 4.328851 4.059913 3.916452 2.432307 2.913729 2.223443 4.294625 1.100968 3.582897 2.102405 3.526186 2.534815 5.433444 4.889019 2.658634 3.135882 2.530374 5.015567 4.861440 4.408992 0.000000 2.909500 4.572888 3.815105 4.624388 3.763722 2.770283 4.661408 2.727708 3.622261 2.175575 1.101291 3.519224 3.641115 5.294319 4.580117 2.067705 3.598197 5.525003 4.327065 5.206371 3.810847 0.000000 4.639515 5.980530 2.793334 4.119630 5.134001 3.854258 6.156345 3.247506 5.157093 2.171167 1.105707 2.930888 5.253293 4.174160 5.749862 3.396600 4.430686 7.088690 5.923095 6.519195 4.136802 1.794955 0.000000 3.817775 4.941806 2.554497 4.037489 4.855635 4.019766 6.033928 3.326582 4.374452 2.164856 1.103956 2.815127 4.033882 3.936782 5.443673 3.651137 4.920358 6.773959 5.851855 6.651211 4.181243 1.789621 1.768281 0.000000 2.131952 2.712888 5.477587 5.984395 4.148189 4.547567 5.026088 4.565382 2.731261 4.363725 4.028571 5.203583 1.102880 6.627633 4.735886 4.313906 5.643222 5.199937 4.880406 6.046244 5.236472 3.688046 5.059684 3.583660 0.000000 2.059624 3.794850 6.386341 7.107829 4.477443 4.743238 4.892373 5.187379 3.320602 5.027554 4.282065 6.167451 1.099046 7.695847 5.359694 4.132875 5.738388 5.139963 4.358430 5.907509 6.070233 3.553473 5.139297 4.023555 1.817262 0.000000 2.132171 2.713360 7.104775 7.340619 4.134995 4.962760 4.487280 5.455338 2.733974 5.613591 5.323329 6.647301 1.103024 8.313227 4.786237 4.696501 5.937813 4.362168 4.244249 5.589548 6.099522 4.691483 6.334166 5.109634 1.796544 1.816817 0.000000 7.172552 6.894123 2.131602 2.686507 7.215414 6.522025 8.738601 5.061197 6.926795 4.108342 4.733843 2.723532 7.373626 1.103137 7.118041 6.851055 7.148448 9.347132 9.043605 9.145967 4.939823 5.768893 4.922254 4.376045 6.517389 7.799320 8.197604 0.000000 7.740222 7.779613 2.131473 2.694416 7.533175 6.525416 8.972928 5.072445 7.557588 4.109673 4.718002 2.728063 8.185283 1.103219 7.485410 6.814734 6.935260 9.735885 9.233976 9.206115 4.966856 5.800862 4.540804 4.670830 7.486887 8.500127 9.107956 1.794871 0.000000 7.606080 7.847058 2.057649 3.779381 7.964564 7.035443 9.399180 5.678594 7.672738 4.454599 4.562908 3.317934 7.745247 1.099191 8.086448 7.109541 7.655022 10.122776 9.511379 9.811885 5.840219 5.646109 4.401996 4.125042 6.949817 7.924348 8.694785 1.817560 1.817307 0.000000 C10H16O4 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 0 184.10459999999995 AuxInfo=1/0/N:11,7,14,13,8,6,10,5,12,9,4,2,3,1/CRV:5.3,7.3,9.3,10.3,11.1,12.1/rA:30OO1OO1CCCC3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s8;s10;s3s4s10;s1;s3;s5;s6;s6;s7;s7;s7;s8;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1010697 0.3284150 0.3008683 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= 6786 NPrTT= 34272 LenC2= 6203 LenP2D= 20521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.55D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -690.342696220293 -690.221983310983 0.120712909310 -690.524257111090 -0.302273800106 -690.526729969388 -0.002472858298 -690.636829790513 -0.110099821125 -690.684347975271 -0.047518184759 -690.684677616955 -0.000329641684 -690.685145060336 -0.000467443381 -690.685166589960 -0.000021529625 -690.685098180087 0.000068409874 -690.685092295320 0.000005884767 -690.685098760648 -0.000006465328 -690.685098930708 -0.000000170060 -690.685098991527 -0.000000060820 -690.685098996015 -0.000000004488 -690.685098996202 -0.000000000187 -690.685098996237 -0.000000000035 -690.685098996236 0.000000000001 -690.685098996 18 6.873977079482e+02 -3.439974244789e+03 1.149393174457e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282491. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.85D-15 1.08D-09 XBig12= 1.96D+02 6.77D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.85D-15 1.08D-09 XBig12= 8.94D+01 3.84D+00. 90 vectors produced by pass 2 Test12= 6.85D-15 1.08D-09 XBig12= 1.98D-01 4.45D-02. 90 vectors produced by pass 3 Test12= 6.85D-15 1.08D-09 XBig12= 5.14D-05 6.01D-04. 48 vectors produced by pass 4 Test12= 6.85D-15 1.08D-09 XBig12= 3.80D-09 6.89D-06. 3 vectors produced by pass 5 Test12= 6.85D-15 1.08D-09 XBig12= 2.57D-13 5.81D-08. 1 vectors produced by pass 6 Test12= 6.85D-15 1.08D-09 XBig12= 9.73D-17 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 412 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.845 -18.280 117.185 -3.955 -7.745 102.511 218.496 -40.027 202.686 -4.990 -29.542 200.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1314.700S 2018-04-10T13:26:38.000+02:00 -18.80906 -18.80220 -18.76094 -18.75025 -10.02689 -10.01988 -9.95252 -9.94653 -9.92962 -9.92481 -9.91516 -9.91240 -9.89906 -9.89019 -1.00821 -0.99989 -0.93018 -0.92058 -0.76011 -0.73059 -0.66985 -0.65680 -0.64167 -0.60978 -0.57745 -0.53528 -0.50579 -0.47539 -0.45857 -0.43439 -0.42799 -0.41923 -0.41568 -0.40457 -0.39045 -0.38761 -0.38660 -0.37810 -0.37120 -0.36269 -0.34534 -0.33992 -0.33861 -0.33344 -0.32332 -0.31185 -0.30797 -0.29957 -0.29525 -0.25869 -0.25196 -0.22989 -0.22190 -0.22068 -0.07728 -0.04776 0.03038 0.03380 0.04733 0.08014 0.09265 0.09793 0.10303 0.10959 0.12180 0.13123 0.13608 0.14177 0.15027 0.15990 0.16617 0.16899 0.17046 0.17386 0.17580 0.17832 0.19374 0.19899 0.20222 0.20998 0.21521 0.21893 0.23130 0.23552 0.23949 0.25070 0.25732 0.26947 0.27643 0.27985 0.28774 0.29989 0.30879 0.31265 0.32005 0.34298 0.35479 0.35700 0.37288 0.38282 0.39000 0.40810 0.42799 0.43340 0.43418 0.45260 0.46711 0.48285 0.49468 0.50025 0.51903 0.52393 0.55336 0.58169 0.60316 0.62035 0.67004 0.69597 0.72345 0.73146 0.73609 0.76082 0.78830 0.79638 0.81142 0.82917 0.83270 0.85001 0.85743 0.85927 0.89804 0.91810 0.97131 0.99457 1.00030 1.01465 1.04402 1.04933 1.05160 1.06267 1.07038 1.08971 1.09084 1.10151 1.11595 1.13252 1.14573 1.18603 1.18757 1.21744 1.34009 1.35293 1.37799 1.42137 1.65438 1.66110 1.72124 1.75276 22.33732 22.41080 22.49990 22.51108 22.53983 22.59208 22.63337 22.63811 22.66177 22.74550 41.50118 41.51274 41.54545 41.56077 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 30 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.283500 -0.231736 -0.280402 -0.256467 -0.148970 -0.474923 -0.715055 -0.228518 0.248135 0.214378 -0.776242 0.164254 -0.499261 -0.505720 0.248216 0.234320 0.212099 0.232536 0.232458 0.221035 0.260042 0.226757 0.237830 0.240208 0.244558 0.228941 0.242457 0.242388 0.240816 0.229365 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 O O O O C C C C C C C C C C -0.283500 -0.231736 -0.280402 -0.256467 0.099246 -0.028504 -0.029026 0.031524 0.248135 0.214378 -0.071447 0.164254 0.216695 0.206850 0.00000 2.65002291e-01 5.27981669e-01 -1.19666208e+00 1.51844957e+02 -1.82795126e+01 1.17184732e+02 -3.95458379e+00 -7.74512111e+00 1.02510597e+02 -15.1873 -7.4215 -4.9340 -0.0008 -0.0005 0.0008 15.2541 26.3975 35.8615 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3167 26.1827 35.7779 54.4130 73.0662 77.9713 100.9011 115.2035 122.4595 152.5249 169.2036 192.1413 225.7473 236.3185 247.9420 290.5285 314.9163 328.4540 335.5788 414.8570 459.7107 502.7357 508.5244 589.0787 643.9426 699.7727 713.8152 762.5901 769.0857 864.5006 902.7880 923.9706 941.4517 957.1570 982.3259 1023.7531 1046.8698 1059.6870 1072.7652 1075.7945 1111.3848 1113.6797 1137.7901 1147.2370 1149.8445 1176.1584 1221.6136 1249.5092 1280.5356 1310.4884 1324.8296 1366.1671 1384.6843 1404.9174 1421.6317 1422.2012 1450.1592 1450.2923 1454.8771 1460.3957 1463.4510 1464.0433 1470.5979 1477.2232 1483.0345 1605.4202 1642.6359 1667.1250 2972.8454 2986.7499 2991.8640 3002.4148 3004.3652 3028.3334 3069.7958 3071.7615 3084.7390 3094.9916 3098.1538 3102.9469 3106.2956 3109.0840 3145.6256 3147.1412 4.0564 4.1878 3.8195 3.5676 1.3088 3.0051 1.1505 1.3748 2.0147 3.4372 3.5208 2.3779 1.1425 4.6300 3.1665 3.6271 3.8386 2.9738 3.7967 3.8193 3.6342 3.5698 3.5758 2.9939 3.5015 5.4818 5.8157 5.3643 4.9205 2.1810 2.0314 2.6791 2.5755 1.6844 2.2855 2.8399 1.4444 2.0779 2.2797 2.8093 1.2668 1.2674 1.9821 1.4443 1.6588 2.4056 2.6500 1.9855 1.3615 1.4510 1.2994 1.4729 1.1948 1.2808 1.1787 1.1893 1.0500 1.0510 1.0894 1.0488 1.0519 1.0519 1.0496 1.0673 1.0655 9.8276 9.5392 6.9783 1.0666 1.0348 1.0379 1.0296 1.0294 1.0848 1.0961 1.0930 1.1001 1.0978 1.0924 1.1042 1.1045 1.0989 1.1047 1.1049 0.0005 0.0017 0.0029 0.0062 0.0041 0.0108 0.0069 0.0108 0.0178 0.0471 0.0594 0.0517 0.0343 0.1523 0.1147 0.1804 0.2243 0.1890 0.2519 0.3873 0.4525 0.5316 0.5448 0.6121 0.8555 1.5816 1.7459 1.8380 1.7148 0.9604 0.9755 1.3476 1.3449 0.9092 1.2994 1.7537 0.9326 1.3748 1.5457 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