Gaussian 09 GINC-KIMIK2027 CBGUSER 000263038 EM64L-G09RevD.01 7-Mar-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 200.10399999999993 0 1 AuxInfo=1/0/N:14,15,10,11,8,9,6,7,12,13,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:33OOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s6;s7;s2s4s6;s3s5s7;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23693.inp" -scrdir="/scratch/" chk=000263038.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 000263038 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 14 14 14 15 15 15 8 9 12 32 13 33 12 13 8 10 12 16 9 11 13 17 18 19 20 21 14 22 23 15 24 25 26 27 28 29 30 31 1.4507 1.4359 1.3756 0.9943 1.372 0.9984 1.2092 1.2102 1.5361 1.5404 1.5133 1.1282 1.5409 1.5408 1.5126 1.1248 1.1058 1.1049 1.1084 1.1038 1.5243 1.1095 1.1099 1.5244 1.1093 1.1092 1.0972 1.0981 1.0964 1.0998 1.0968 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 8 12 13 8 8 8 10 10 12 9 9 9 11 11 13 1 1 1 6 6 18 1 1 1 7 7 20 6 6 6 14 14 22 7 7 7 15 15 24 2 2 4 3 3 5 10 10 10 26 26 27 11 11 11 29 29 30 1 2 3 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 32 33 10 12 16 12 16 16 11 13 17 13 17 17 6 18 19 18 19 19 7 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 4 6 6 5 7 7 26 27 28 27 28 28 29 30 31 30 31 31 115.8484 112.8023 112.5929 111.6222 109.9671 107.8637 109.1066 109.5507 108.6779 111.1103 109.9492 108.1858 109.4451 109.441 108.6633 103.8335 111.8082 106.4489 113.0616 111.9879 109.4225 109.8845 101.7687 111.5927 110.9873 112.3159 109.8188 111.9772 109.1494 109.8986 109.533 110.2159 105.877 111.9613 109.9177 109.2705 110.1717 109.493 105.8371 119.5201 110.1587 130.3161 120.1406 110.4856 129.3731 111.7835 111.9969 111.1739 106.8167 107.4305 107.3718 111.7935 111.7886 111.3146 106.6702 107.4892 107.5211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 9 9 9 8 8 8 32 32 33 33 10 10 10 12 12 12 16 16 16 8 8 8 12 12 12 16 16 16 8 8 10 10 16 16 11 11 11 13 13 13 17 17 17 9 9 9 13 13 13 17 17 17 9 9 11 11 17 17 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 9 9 9 12 12 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 18 19 7 20 21 4 6 5 7 1 18 19 1 18 19 1 18 19 14 22 23 14 22 23 14 22 23 2 4 2 4 2 4 1 20 21 1 20 21 1 20 21 15 24 25 15 24 25 15 24 25 3 5 3 5 3 5 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -151.9536 -29.7418 89.7032 92.2385 -150.09 -33.0301 -1.2181 179.5151 6.33 -173.4037 -148.5816 90.0415 -34.13 90.1778 -31.1991 -155.3707 -28.1869 -149.5639 86.2646 169.3214 47.8681 -67.8331 -68.9394 169.6072 53.906 49.9204 -71.5329 172.7658 -136.4506 44.3862 100.8137 -78.3495 -18.589 162.2478 156.6818 44.9013 -78.465 -82.0017 166.2178 42.8515 36.5251 -75.2554 161.3783 -167.3124 69.8961 -45.8368 71.0762 -51.7153 -167.4482 -47.9029 -170.6944 73.5727 146.8427 -32.8593 -90.8489 89.449 28.6104 -151.0917 -64.0611 55.7708 175.8901 57.1712 177.0032 -62.8776 173.2735 -66.8945 53.2248 -52.125 67.383 -172.3523 70.5223 -169.9697 -49.705 -173.4724 -53.9644 66.3004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7337 LenP2D= 24089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.76D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00220 0.00237 0.00257 0.00316 0.00444 0.00545 0.00776 0.01326 0.01930 0.02043 0.02598 0.03432 0.03456 0.03859 0.04208 0.04255 0.04499 0.04655 0.04814 0.04842 0.05273 0.05502 0.05513 0.05541 0.05580 0.05598 0.05738 0.05926 0.06159 0.06284 0.07540 0.08395 0.08491 0.10980 0.11787 0.12253 0.12336 0.13776 0.14453 0.15148 0.15532 0.15970 0.15997 0.16002 0.16008 0.16113 0.16147 0.16444 0.16942 0.17905 0.18944 0.21687 0.21991 0.23503 0.23931 0.25060 0.25218 0.25833 0.28291 0.28534 0.28981 0.29883 0.30056 0.30505 0.30891 0.31009 0.31238 0.32286 0.32611 0.32640 0.32672 0.32683 0.32849 0.33115 0.33173 0.33532 0.33693 0.33804 0.33974 0.34027 0.34083 0.34149 0.35017 0.37903 0.40292 0.48148 0.48691 0.50259 0.51284 0.66762 0.87355 1.01328 RFO step: Lambda=-1.23772827D-07. 1 2 0.00127432 0.00000099 0.00000086 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.78372 2.78630 2.63349 1.88328 2.62657 1.88796 2.37303 2.37184 2.91030 2.94586 2.87631 2.08598 2.93504 2.93107 2.87877 2.08611 2.09397 2.09940 2.08913 2.09568 2.91572 2.09316 2.09230 2.91660 2.09289 2.09453 2.08902 2.08838 2.08771 2.08868 2.08948 2.08806 2.00373 1.91107 1.91791 1.92427 1.91626 1.90290 1.91914 1.91725 1.88350 1.92991 1.86519 1.89980 1.95013 1.92807 1.88876 1.87362 1.93659 1.92108 1.92451 1.90351 1.90420 1.93892 1.86571 1.93601 1.90710 1.90915 1.90615 1.98374 1.87953 1.89758 1.91056 1.92013 1.86843 1.97421 1.89630 1.89261 1.91513 1.91331 1.86921 2.12303 1.95872 2.20096 2.14261 1.96094 2.17784 1.94153 1.94743 1.92974 1.87963 1.88515 1.87771 1.94034 1.94192 1.93488 1.88107 1.87893 1.88414 -2.94861 -0.84463 1.26489 1.91831 -2.28563 -0.20917 -0.04565 3.12707 0.27012 -2.80992 -3.06437 1.10721 -0.98338 1.10179 -1.00982 -3.10041 -0.95826 -3.06988 1.12272 3.06746 0.94789 -1.07085 -1.10042 3.06320 1.04446 0.96998 -1.14960 3.11485 -2.21707 0.95733 1.94602 -1.16277 -0.14501 3.02939 -3.11107 1.11786 -0.96802 -0.98504 -3.03930 1.15801 1.05109 -1.00317 -3.08904 -3.03684 1.11527 -0.91070 1.17113 -0.95995 -2.98591 -0.93259 -3.06367 1.19355 1.96721 -1.11136 -2.20275 1.00187 -0.07623 3.12839 -1.00162 1.09788 -3.09621 1.10055 -3.08313 -0.99404 -3.13408 -1.03457 1.05452 -1.06803 1.02877 3.12576 1.05248 -3.13391 -1.03691 3.10067 -1.08571 1.01128 0.00006 0.00000 0.00014 0.00002 0.00007 -0.00001 -0.00010 0.00005 -0.00002 0.00000 0.00006 -0.00001 0.00006 -0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00011 -0.00009 0.00010 -0.00002 0.00003 -0.00009 -0.00011 -0.00004 -0.00005 0.00006 0.00008 -0.00001 0.00004 0.00010 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00009 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00001 0.00006 -0.00004 -0.00007 0.00003 0.00012 0.00007 -0.00003 -0.00008 -0.00014 0.00007 -0.00002 -0.00006 -0.00004 -0.00003 0.00015 -0.00001 -0.00006 0.00003 0.00006 0.00007 0.00004 -0.00013 -0.00002 -0.00007 0.00000 0.00006 0.00000 0.00003 0.00008 -0.00008 -0.00013 0.00000 0.00006 0.00006 0.00005 -0.00014 0.00009 -0.00004 -0.00004 0.00009 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00004 0.00004 -0.00004 0.00001 -0.00002 -0.00003 0.00002 -0.00006 -0.00013 -0.00008 -0.00002 -0.00013 0.00004 0.00021 -0.00088 -0.00108 0.00031 0.00040 0.00034 0.00034 0.00044 0.00037 0.00027 0.00037 0.00030 0.00011 0.00010 0.00010 0.00011 0.00009 0.00009 0.00007 0.00006 0.00006 -0.00053 -0.00035 -0.00053 -0.00035 -0.00043 -0.00026 -0.00026 -0.00030 -0.00020 -0.00024 -0.00029 -0.00018 -0.00014 -0.00018 -0.00008 -0.00009 -0.00009 -0.00005 -0.00020 -0.00020 -0.00016 -0.00015 -0.00015 -0.00011 0.00006 -0.00015 0.00020 -0.00001 0.00003 -0.00018 0.00096 0.00097 0.00098 0.00089 0.00091 0.00091 0.00097 0.00099 0.00099 -0.00126 -0.00119 -0.00123 -0.00131 -0.00124 -0.00128 -0.00119 -0.00112 -0.00116 0.00016 -0.00003 0.00019 0.00004 0.00008 0.00004 -0.00004 0.00006 -0.00008 0.00010 0.00008 -0.00003 0.00015 -0.00011 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-0.00002 0.00006 0.00002 -0.00007 -0.00006 0.00016 0.00004 -0.00072 -0.00081 -0.00102 0.00012 0.00020 -0.00061 -0.00043 0.00122 0.00104 0.00099 0.00113 0.00095 0.00091 0.00119 0.00101 0.00096 0.00077 0.00075 0.00075 0.00114 0.00112 0.00112 0.00077 0.00075 0.00075 -0.00115 -0.00106 -0.00139 -0.00130 -0.00110 -0.00101 0.00037 0.00044 0.00072 0.00044 0.00050 0.00078 0.00035 0.00041 0.00069 -0.00046 -0.00032 -0.00032 -0.00065 -0.00050 -0.00050 -0.00048 -0.00034 -0.00034 -0.00167 -0.00148 -0.00156 -0.00136 -0.00164 -0.00144 0.00171 0.00170 0.00172 0.00164 0.00163 0.00165 0.00171 0.00170 0.00172 -0.00189 -0.00182 -0.00188 -0.00203 -0.00195 -0.00201 -0.00193 -0.00185 -0.00191 2.78398 2.78618 2.63378 1.88330 2.62668 1.88790 2.37288 2.37185 2.91017 2.94601 2.87646 2.08594 2.93524 2.93106 2.87873 2.08608 2.09398 2.09937 2.08910 2.09574 2.91571 2.09314 2.09230 2.91651 2.09290 2.09453 2.08905 2.08839 2.08773 2.08869 2.08951 2.08810 2.00348 1.91105 1.91792 1.92437 1.91658 1.90289 1.91899 1.91718 1.88331 1.92994 1.86534 1.89976 1.95009 1.92809 1.88864 1.87358 1.93668 1.92090 1.92468 1.90353 1.90415 1.93927 1.86557 1.93610 1.90694 1.90914 1.90600 1.98367 1.87946 1.89762 1.91065 1.92013 1.86845 1.97413 1.89627 1.89259 1.91508 1.91348 1.86923 2.12304 1.95856 2.20111 2.14259 1.96084 2.17795 1.94150 1.94740 1.92976 1.87965 1.88515 1.87774 1.94030 1.94196 1.93487 1.88113 1.87895 1.88407 -2.94867 -0.84446 1.26494 1.91759 -2.28644 -0.21019 -0.04553 3.12728 0.26950 -2.81035 -3.06315 1.10824 -0.98239 1.10292 -1.00887 -3.09950 -0.95708 -3.06887 1.12368 3.06823 0.94864 -1.07010 -1.09928 3.06432 1.04558 0.97074 -1.14885 3.11560 -2.21822 0.95627 1.94463 -1.16406 -0.14611 3.02838 -3.11070 1.11829 -0.96730 -0.98461 -3.03880 1.15879 1.05144 -1.00276 -3.08835 -3.03730 1.11495 -0.91102 1.17048 -0.96045 -2.98642 -0.93307 -3.06401 1.19321 1.96553 -1.11284 -2.20431 1.00050 -0.07787 3.12695 -0.99991 1.09958 -3.09449 1.10219 -3.08151 -0.99239 -3.13236 -1.03287 1.05625 -1.06993 1.02695 3.12388 1.05045 -3.13586 -1.03893 3.09875 -1.08757 1.00937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000021 0.005903 0.001274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.280735e-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 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 14 14 14 15 15 15 8 9 12 32 13 33 12 13 8 10 12 16 9 11 13 17 18 19 20 21 14 22 23 15 24 25 26 27 28 29 30 31 1.4731 1.4744 1.3936 0.9966 1.3899 0.9991 1.2558 1.2551 1.5401 1.5589 1.5221 1.1039 1.5532 1.5511 1.5234 1.1039 1.1081 1.111 1.1055 1.109 1.5429 1.1077 1.1072 1.5434 1.1075 1.1084 1.1055 1.1051 1.1048 1.1053 1.1057 1.105 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 8 12 13 8 8 8 10 10 12 9 9 9 11 11 13 1 1 1 6 6 18 1 1 1 7 7 20 6 6 6 14 14 22 7 7 7 15 15 24 2 2 4 3 3 5 10 10 10 26 26 27 11 11 11 29 29 30 1 2 3 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 32 33 10 12 16 12 16 16 11 13 17 13 17 17 6 18 19 18 19 19 7 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 4 6 6 5 7 7 26 27 28 27 28 28 29 30 31 30 31 31 114.805 109.4963 109.888 110.2523 109.7935 109.0283 109.9587 109.8501 107.9169 110.5755 106.8677 108.8507 111.7345 110.4701 108.218 107.3505 110.9583 110.0695 110.2665 109.0631 109.1027 111.0919 106.8971 110.9253 109.269 109.3864 109.2142 113.6599 107.6892 108.7236 109.4671 110.0152 107.0532 113.1141 108.6498 108.4384 109.7287 109.6246 107.0979 121.6406 112.2265 126.1058 122.7626 112.3535 124.7811 111.2416 111.5793 110.566 107.6947 108.0112 107.5851 111.1735 111.2635 110.8606 107.7776 107.6547 107.9531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 9 9 9 8 8 8 32 32 33 33 10 10 10 12 12 12 16 16 16 8 8 8 12 12 12 16 16 16 8 8 10 10 16 16 11 11 11 13 13 13 17 17 17 9 9 9 13 13 13 17 17 17 9 9 11 11 17 17 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 8 8 9 9 9 12 12 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 6 18 19 7 20 21 4 6 5 7 1 18 19 1 18 19 1 18 19 14 22 23 14 22 23 14 22 23 2 4 2 4 2 4 1 20 21 1 20 21 1 20 21 15 24 25 15 24 25 15 24 25 3 5 3 5 3 5 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -168.943 -48.3935 72.4731 109.9112 -130.9568 -11.9845 -2.6157 179.1681 15.4767 -160.9963 -175.5753 63.4382 -56.3436 63.128 -57.8585 -177.6403 -54.9044 -175.8909 64.3273 175.7524 54.31 -61.3553 -63.0493 175.5083 59.843 55.5755 -65.8669 178.4678 -127.0285 54.8513 111.4986 -66.6216 -8.3087 173.5711 -178.2511 64.0484 -55.4633 -56.4387 -174.1392 66.3491 60.2231 -57.4773 -176.989 -173.998 63.9001 -52.1792 67.1008 -55.0011 -171.0803 -53.4335 -175.5354 68.3853 112.7126 -63.6762 -126.2085 57.4028 -4.3679 179.2433 -57.3889 62.9038 -177.3998 63.0568 -176.6505 -56.9542 -179.5694 -59.2767 60.4197 -61.1938 58.9439 179.093 60.3024 -179.5598 -59.4107 177.6554 -62.2068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 200.10399999999993 AuxInfo=1/0/N:14,15,10,11,8,9,6,7,12,13,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:33OOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s6;s7;s2s4s6;s3s5s7;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.810813 0.000000 3.997834 4.308151 0.000000 3.756028 2.234643 3.138951 0.000000 3.553499 5.252755 2.239280 3.638468 0.000000 2.351555 2.370032 4.552152 2.473894 4.398198 0.000000 2.437525 4.676381 2.371225 4.139635 2.464751 4.160755 0.000000 1.450734 3.572666 4.113683 2.997573 3.340293 1.536079 3.267020 0.000000 1.435929 4.868533 3.634479 4.450439 2.927560 3.642835 1.540931 2.446016 0.000000 3.671893 3.270935 5.801581 3.204024 5.395544 1.540352 5.588435 2.544792 4.937271 0.000000 3.759333 6.097165 3.177468 5.579184 3.280569 5.683394 1.540780 4.708020 2.541398 7.105324 0.000000 3.127038 1.375584 3.714278 1.209217 4.169985 1.513290 4.084838 2.497429 4.134320 2.487716 5.598583 0.000000 3.128846 4.625379 1.371969 3.403581 1.210221 4.162198 1.512574 3.300144 2.500562 5.410609 2.492705 3.781271 0.000000 4.783087 3.257261 6.736356 3.888435 6.696049 2.540383 6.676889 3.894831 6.144044 1.524296 8.202882 3.063011 6.565941 0.000000 4.901434 6.416259 3.130378 5.970446 4.028203 6.528589 2.540612 5.789431 3.890722 7.995371 1.524429 6.120050 3.092002 8.955965 0.000000 2.332274 2.389505 5.058106 3.305916 5.121454 1.128241 4.335180 2.166959 3.745926 2.192886 5.781329 2.157899 4.689882 2.717560 6.614771 0.000000 2.512426 3.969442 2.432621 3.906384 3.275202 3.940300 1.124754 3.449141 2.172874 5.459993 2.189219 3.688776 2.154481 6.335287 2.699945 3.924588 0.000000 2.125917 3.861419 3.444156 2.618122 2.392204 2.216584 3.042426 1.105848 2.570658 3.086021 4.447611 2.600541 2.601394 4.477852 5.449550 3.071376 3.424890 0.000000 2.057469 4.493168 5.097202 3.937087 3.963942 2.202551 4.051931 1.104894 2.913605 2.647350 5.358913 3.435938 4.139197 4.075790 6.587446 2.707471 4.370356 1.804521 0.000000 1.984849 5.508429 4.514209 5.416962 3.956138 4.335780 2.196907 3.256173 1.108378 5.619956 2.691471 4.956799 3.460126 6.734959 4.074625 4.180682 2.624716 3.594996 3.543399 0.000000 2.108770 5.553886 3.982304 4.759261 2.607277 4.027202 2.210118 2.575849 1.103826 5.099296 2.974396 4.606506 2.658338 6.461045 4.402710 4.343117 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13232 0.85943 0.94063 0.89500 0.97966 1.30478 1.15537 0.16829 0.44353 0.37529 1.13232 0.85940 0.95211 0.87703 1.25083 1.11955 1.09310 0.49928 0.33198 0.29634 1.13231 0.85940 0.94981 0.88384 1.24710 1.00108 1.21731 0.49331 0.20178 0.43115 1.13243 0.85923 0.97170 0.82978 1.03364 1.15527 1.22758 0.34664 0.28784 0.37746 1.13244 0.85922 0.97205 0.83377 1.02717 1.30910 1.07831 0.35961 0.45044 0.19203 1.17428 0.81403 0.72955 0.57802 0.87892 0.85261 0.91662 -0.00212 0.03434 0.10209 1.17428 0.81404 0.73068 0.55961 0.88724 0.85971 0.90136 0.02693 0.00829 0.10366 1.17438 0.81406 0.74176 0.67174 0.82877 0.92442 0.84596 0.07819 0.19912 0.09670 1.17438 0.81411 0.74312 0.64289 0.73131 0.91422 0.95472 0.04268 0.15891 0.20235 1.17428 0.81424 0.72444 0.62871 0.84404 0.92839 0.89112 0.06496 0.21320 0.14288 1.17428 0.81422 0.72419 0.63131 0.84080 0.90095 0.92124 0.07253 0.14990 0.18679 1.17463 0.81383 0.81256 0.23616 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AuxInfo=1/0/N:14,15,10,11,8,9,6,7,12,13,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:33OOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s6;s7;s2s4s6;s3s5s7;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.563616 0.000000 3.327477 4.025054 0.000000 3.467287 2.314098 2.788506 0.000000 3.442935 5.337480 2.322786 3.579621 0.000000 2.427934 2.421469 4.255281 2.479167 4.422885 0.000000 2.496899 5.149314 2.421388 4.399306 2.465242 4.595400 0.000000 1.473080 3.553058 3.827580 3.030628 3.417047 1.540066 3.498222 0.000000 1.474445 4.902746 3.405936 4.437294 3.024768 3.784354 1.553159 2.483220 0.000000 3.815971 3.443823 5.381557 3.131129 5.164992 1.558882 5.866308 2.542441 5.017741 0.000000 3.860749 6.698497 3.579698 5.804777 3.074943 6.021235 1.551054 4.764530 2.551732 7.192161 0.000000 2.903728 1.393583 3.388201 1.255753 4.206136 1.522077 4.480243 2.505213 4.174643 2.523225 5.988209 0.000000 2.860063 4.725701 1.389920 3.371825 1.255122 4.227138 1.523379 3.321954 2.471045 5.293356 2.544877 3.834502 0.000000 5.019341 3.507525 6.336256 3.748237 6.472726 2.596391 7.120392 3.938014 6.349865 1.542934 8.530328 3.080337 6.506749 0.000000 5.076457 7.396230 3.787312 6.415017 3.720593 7.103488 2.582122 5.998533 3.942065 8.293534 1.543398 6.785510 3.139800 9.547965 0.000000 2.617420 2.406724 4.896475 3.319475 5.287921 1.103853 5.009033 2.167675 4.063558 2.194817 6.449449 2.137512 4.919871 2.816650 7.571443 0.000000 2.740831 4.874926 2.410417 4.516956 3.317154 4.811552 1.103923 3.978537 2.176904 6.226418 2.195910 4.498250 2.142623 7.326222 2.793242 5.063271 0.000000 2.136707 4.012410 3.438675 2.779884 2.551250 2.186752 3.362163 1.108081 2.685708 2.815799 4.503947 2.738216 2.794962 4.273214 5.641722 3.090156 4.034490 0.000000 2.127760 4.426394 4.861170 4.062378 4.134167 2.173394 4.155537 1.110954 2.855561 2.739573 5.225240 3.465115 4.182051 4.168095 6.598967 2.522382 4.721261 1.807706 0.000000 2.084155 5.476781 4.273438 5.370554 4.072019 4.460625 2.183513 3.253854 1.105518 5.742351 2.817478 4.950535 3.436695 7.015027 4.212238 4.494379 2.486420 3.670844 3.401150 0.000000 2.138180 5.550737 3.937895 4.763810 2.828085 4.023917 2.187607 2.518716 1.108984 4.982416 2.750193 4.611315 2.753403 6.440523 4.230058 4.452941 3.091533 2.459226 2.614569 1.805262 0.000000 4.038489 4.337940 6.095649 4.117541 5.587933 2.169410 6.192739 2.705554 5.122702 1.107654 7.410027 3.464511 5.793188 2.178684 8.644820 2.539648 6.643205 3.087541 2.431649 5.737598 4.938297 0.000000 4.139819 3.914613 5.141791 2.888636 4.664248 2.182680 5.821635 2.779269 5.150714 1.107195 7.060519 2.750026 5.011033 2.185393 8.080020 3.097468 6.298807 2.595858 3.087181 6.019228 4.979028 1.781033 0.000000 4.150542 7.126650 4.000565 5.970196 2.785289 6.130298 2.175087 4.754088 2.807248 7.115398 1.107512 6.233463 2.738215 8.539825 2.182358 6.673168 3.095908 4.322121 5.090506 3.224971 2.548810 7.247817 6.870000 0.000000 4.100564 7.166206 4.457751 6.555911 4.056675 6.439951 2.172959 5.148950 2.708313 7.668136 1.108378 6.561035 3.482495 9.007902 2.181664 6.710991 2.570511 5.083813 5.455129 2.519074 2.967647 7.779277 7.663395 1.782383 0.000000 5.139555 3.530071 6.811259 4.376407 7.114120 2.848609 7.420203 4.245463 6.544112 2.199686 8.862402 3.456774 7.002197 1.105463 9.926961 2.620529 7.522097 4.819110 4.377189 7.060152 6.737629 2.554449 3.111466 8.959833 9.227916 0.000000 5.261728 3.060194 6.016225 3.286919 6.439693 2.896312 7.155193 4.322280 6.604277 2.203677 8.610420 2.792851 6.406968 1.105122 9.479592 3.208003 7.268585 4.541898 4.792868 7.331588 6.796666 3.108869 2.543060 8.688148 9.170303 1.784933 0.000000 5.939450 4.582209 7.217750 4.585177 7.136774 3.549042 8.002237 4.728310 7.198148 2.190605 9.353773 4.084686 7.320149 1.104768 10.392971 3.821432 8.291480 4.945163 4.811805 7.885786 7.162093 2.504633 2.534916 9.265755 9.852476 1.788241 1.783124 0.000000 5.284819 7.250611 3.350810 6.003990 3.265534 7.035742 2.861917 6.023614 4.316940 8.125762 2.199100 6.565861 2.840676 9.341198 1.105283 7.629738 3.146650 5.505418 6.723619 4.821840 4.530031 8.569473 7.788464 2.539788 3.108225 9.822037 9.186270 10.146104 0.000000 5.230401 7.263888 3.860144 6.564323 4.390670 7.289271 2.845947 6.326553 4.244034 8.597972 2.200556 6.855193 3.547090 9.752321 1.105706 7.644331 2.607722 6.109679 6.994099 4.374525 4.774721 9.010388 8.481638 3.109868 2.552518 10.047951 9.622557 10.667282 1.786202 0.000000 5.996593 8.481848 4.859284 7.457917 4.525759 8.078721 3.539422 6.887233 4.740754 9.225821 2.194895 7.838647 4.129703 10.530713 1.104956 8.546627 3.813279 6.503168 7.388950 4.893858 4.884518 9.509630 8.984438 2.529199 2.518688 10.918887 10.503066 11.345273 1.784198 1.787930 0.000000 4.207610 0.996589 3.882572 2.388905 5.505676 3.288431 5.385542 4.300970 5.413162 4.225604 6.903810 1.965273 4.836803 4.199650 7.403451 3.393091 5.010544 4.593578 5.260739 6.023623 6.106126 5.196447 4.525693 7.389038 7.447643 4.312990 3.539049 5.214959 7.165962 7.198552 8.506096 0.000000 3.763815 3.854575 0.999064 2.179563 2.426658 4.115470 3.271517 3.907846 4.053544 5.022150 4.406519 3.090457 1.968445 5.881871 4.612768 4.892251 3.376995 3.376928 4.971963 5.013490 4.436884 5.835680 4.644183 4.659162 5.335150 6.475789 5.465278 6.693815 4.026477 4.769199 5.642623 3.637108 0.000000 1.1828104 0.3024634 0.2822446 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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7294 LenP2D= 23907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.09D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -766.624729641931 -766.764590249026 -0.139860607095 -766.897070348745 -0.132480099719 -765.848062834320 1.049007514425 -766.907327147414 -1.059264313094 -767.026136549440 -0.118809402026 -767.028818306248 -0.002681756808 -767.028965412822 -0.000147106574 -767.028990861148 -0.000025448326 -767.028993170066 -0.000002308918 -767.028791967215 0.000201202851 -767.028791897639 0.000000069577 -767.028792440495 -0.000000542857 -767.028792547978 -0.000000107483 -767.028792576427 -0.000000028449 -767.028792576962 -0.000000000534 -767.028792576993 -0.000000000031 -767.028792577010 -0.000000000017 -767.028792577029 -0.000000000019 -767.028792577 19 7.642204747150e+02 -3.996788997604e+03 1.365207499785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21633171e-02 3.59063031e-02 4.37369481e-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 29 30 31 32 33 8 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 1 1 0.005371509 0.001546086 0.009836003 0.007146998 0.003642670 0.030351072 -0.000207278 -0.024550846 0.019232284 -0.023427439 -0.042192365 -0.051082555 0.008766072 0.013438097 -0.066860944 0.000080332 0.009657568 -0.002438407 0.003537964 0.008902993 0.005051842 0.004202451 0.002185633 0.001125545 -0.006667890 0.008957134 0.008773366 0.004983143 0.000822581 -0.007449510 -0.007256793 0.004613730 -0.001885730 0.014678020 0.034839457 0.036209149 -0.004742474 -0.006349054 0.048698706 0.007579148 -0.003215106 0.001667385 -0.006889723 -0.006656801 0.000788275 -0.000613773 -0.008064638 -0.013178919 -0.004285231 0.003784002 -0.011221493 0.003625545 -0.000239697 -0.000144132 0.006278570 -0.001932062 -0.004148893 -0.008163865 -0.003289327 -0.003657145 -0.003289446 -0.000400607 -0.003070295 -0.001723312 -0.000449566 0.001662989 -0.000853109 0.000274620 0.000861975 0.001120361 -0.000303011 0.000035894 0.002022090 -0.000729054 0.000012097 -0.000819826 0.004219696 0.003723756 -0.000753734 -0.003809295 0.001375108 0.005260313 -0.000010689 -0.002902321 0.000224862 -0.001737235 -0.001359654 0.002365427 0.000795688 0.005449480 -0.006319420 0.001599924 -0.000047339 -0.000694750 -0.000837425 -0.004408765 -0.000534746 0.005486899 -0.000998824 0.066860944 0.013672685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.049362681690 -767.049390900612 -0.000028218922 -767.049390273556 0.000000627056 -767.049391115588 -0.000000842031 -767.049391147923 -0.000000032336 -767.049391160649 -0.000000012726 -767.049391161450 -0.000000000801 -767.049391161455 -0.000000000005 -767.049391161454 0.000000000000 -767.049391161 9 7.634527338234e+02 -3.977167855004e+03 1.355871613850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 V V V V V V V V V -18.816668 -18.796222 -18.772344 -18.764893 -18.756129 -10.043149 -10.026501 -9.951202 -9.949759 -9.926287 -9.917072 -9.910956 -9.903171 -9.890594 -9.884781 -1.023072 -1.004535 -0.940982 -0.932995 -0.924016 -0.753380 -0.736698 -0.675811 -0.655846 -0.616593 -0.594667 -0.569549 -0.550198 -0.519218 -0.508604 -0.470686 -0.461014 -0.438325 -0.429824 -0.423063 -0.412861 -0.403489 -0.395099 -0.382193 -0.377807 -0.369361 -0.364601 -0.356501 -0.353531 -0.343127 -0.336064 -0.320458 -0.316621 -0.308427 -0.302494 -0.300851 -0.297227 -0.295163 -0.281722 -0.267246 -0.262685 -0.239746 -0.222681 -0.207136 -0.060497 -0.045645 0.034218 0.046380 0.069597 0.081965 0.090323 0.094566 0.096073 0.122481 0.124726 0.131460 0.134455 0.141038 0.143918 0.150461 0.152103 0.158583 0.161019 0.163462 0.169263 0.174298 0.182032 0.184744 0.187567 0.194726 0.201427 0.207053 0.217601 0.227425 0.232620 0.241723 0.259034 0.266824 0.276721 0.281416 0.283299 0.288394 0.306518 0.309613 0.320283 0.340402 0.341971 0.349707 0.360222 0.367749 0.382133 0.392571 0.393945 0.412265 0.417144 0.434091 0.440370 0.457501 0.477307 0.480261 0.482737 0.502100 0.510656 0.514034 0.525510 0.536451 0.573585 0.596530 0.608010 0.624613 0.646452 0.685563 0.704335 0.730302 0.753394 0.783313 0.796841 0.819139 0.824695 0.841899 0.854625 0.872395 0.886559 0.893972 0.920458 0.943846 0.950744 0.969958 0.988826 0.996481 1.027811 1.039351 1.050520 1.058172 1.064105 1.070233 1.079855 1.090599 1.104098 1.131994 1.140328 1.143437 1.170402 1.193860 1.205044 1.228264 1.245171 1.298569 1.318891 1.371173 1.443060 1.632020 1.689133 1.709534 1.731420 1.773065 22.386076 22.394523 22.529032 22.541035 22.576114 22.591214 22.638660 22.644656 22.653682 22.665748 41.452587 41.490471 41.534542 41.548104 41.567730 29.115779 29.115545 29.116948 29.118032 29.116931 15.957545 15.957117 15.958800 15.958388 15.956174 15.956330 15.958474 15.958490 15.957348 15.957441 2.509007 2.509103 2.840683 2.489021 2.846532 1.443476 1.474511 1.441152 1.523278 1.732267 1.661035 1.522759 1.537262 1.638140 1.677233 1.225849 1.219005 1.494780 1.444481 1.920750 1.472312 2.109010 1.333841 1.254485 1.473353 1.443099 1.332039 1.605398 1.523150 1.294747 1.816565 1.820909 1.423344 1.331377 1.193528 1.386100 1.553232 1.194099 2.320978 2.083497 2.406109 2.402202 2.407657 2.235675 2.278131 2.313118 1.567058 1.968694 1.734917 1.354508 1.166267 1.118883 1.171743 1.380866 1.423810 1.405303 1.481518 1.393937 1.718610 1.361055 1.659015 1.124683 1.319633 1.192753 1.329676 1.268708 1.273839 1.261629 1.350479 1.470147 1.576351 1.284692 1.418985 1.467316 1.591341 1.382013 1.605196 1.870152 1.494786 1.439104 1.713616 1.968315 1.558766 1.494152 1.885388 1.598934 2.103944 2.064198 1.946927 1.625833 1.985043 2.062926 1.800882 2.250784 1.994875 2.385527 1.824702 2.607096 2.297210 2.664808 2.677714 2.409430 2.113238 2.019183 2.006339 1.945861 1.914259 2.106055 2.573141 2.685218 2.514945 2.345759 2.288964 2.488342 2.689965 2.724918 2.688435 2.932523 2.839100 2.827099 2.827492 2.908061 2.966402 2.758564 2.932730 2.943021 2.777049 2.914203 2.995471 3.004351 2.950779 2.919017 2.702753 2.823933 2.639240 2.788711 2.818479 2.652894 2.639607 2.869129 2.730298 2.657065 2.661395 2.672834 2.785314 2.807629 2.720647 2.672277 3.082987 2.957833 2.854278 4.826695 4.933940 5.197878 5.207372 5.215919 57.404311 57.406950 57.399086 57.407648 57.403421 57.407420 57.392232 57.387736 57.374233 57.375852 105.853955 105.852420 105.844334 105.841634 105.840665 7.634527338234D+02 PT3606.600S Wed Mar 7 00:30:34 2018 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 31 32 33 O 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 H H -0.254292 -0.411930 -0.417093 -0.221578 -0.214146 -0.078336 -0.065826 -0.375115 -0.378704 -0.426244 -0.416208 0.140012 0.136515 -0.702915 -0.707745 0.261072 0.253105 0.254172 0.206582 0.217654 0.218491 0.214355 0.223714 0.219861 0.214242 0.219198 0.236134 0.218889 0.249980 0.216934 0.217365 0.370525 0.381333 0.00000 -10.04315 -10.02650 -9.95120 -9.94976 -9.92629 -9.91707 -9.91096 -9.90317 -9.89059 -9.88478 -1.02307 -1.00453 -0.94098 -0.93299 -0.92402 -0.75338 -0.73670 -0.67581 -0.65585 -0.61659 -0.59467 -0.56955 -0.55020 -0.51922 -0.50860 -0.47069 -0.46101 -0.43833 -0.42982 -0.42306 -0.41286 -0.40349 -0.39510 -0.38219 -0.37781 -0.36936 -0.36460 -0.35650 -0.35353 -0.34313 -0.33606 -0.32046 -0.31662 -0.30843 -0.30249 -0.30085 -0.29723 -0.29516 -0.28172 -0.26725 -0.26269 -0.23975 -0.22268 -0.20714 -0.06050 -0.04564 0.03422 0.04638 0.06960 0.08196 0.09032 0.09457 0.09607 0.12248 0.12473 0.13146 0.13446 0.14104 0.14392 0.15046 0.15210 0.15858 0.16102 0.16346 0.16926 0.17430 0.18203 0.18474 0.18757 0.19473 0.20143 0.20705 0.21760 0.22742 0.23262 0.24172 0.25903 0.26682 0.27672 0.28142 0.28330 0.28839 0.30652 0.30961 0.32028 0.34040 0.34197 0.34971 0.36022 0.36775 0.38213 0.39257 0.39395 0.41226 0.41714 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 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0.07042 0.14369 0.17488 1.17473 0.81386 0.81315 0.26529 0.71933 0.90586 0.77829 0.15495 0.11606 0.05643 1.17470 0.81387 0.80978 0.26646 0.74373 0.82688 0.84387 0.16620 0.11412 0.07412 1.17424 0.81436 0.72378 0.69391 0.87536 0.91748 0.91450 0.15148 0.21968 0.20629 1.17424 0.81437 0.72402 0.69309 0.89343 0.89304 0.91920 0.17781 0.18194 0.22115 0.50993 0.23754 0.51116 0.23832 0.51064 0.25282 0.51522 0.28980 0.51603 0.25932 0.51279 0.28113 0.51333 0.28151 0.51113 0.26290 0.51088 0.26564 0.51356 0.28496 0.51004 0.27285 0.51159 0.26070 0.51037 0.27021 0.51093 0.25639 0.51031 0.27613 0.51071 0.27269 0.47311 0.15228 0.46151 0.13943 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 31 32 33 O 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 H H -0.278125 -0.398055 -0.412589 -0.286752 -0.256497 -0.140504 -0.117354 -0.316351 -0.321824 -0.388177 -0.390864 0.202050 0.166267 -0.691081 -0.692289 0.252524 0.250520 0.236537 0.194976 0.224654 0.206087 0.205154 0.225975 0.223482 0.201480 0.217114 0.227717 0.219418 0.232679 0.213554 0.216597 0.374617 0.399061 0.00000 3.48881033e-01 5.96612682e-01 3.21961378e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8868 1.5164 0.8183 1.9379 -80.2960 -85.2266 -95.2382 -3.6358 -3.4826 -7.0156 6.6243 1.6937 -8.3180 -3.6358 -3.4826 -7.0156 -7.2897 -62.3799 -24.3010 0.0104 -4.3499 -13.5536 6.9600 -28.7519 -5.8154 -12.5345 -4103.1983 -730.8209 -485.6534 46.5424 -80.4907 53.5566 13.4023 -65.4691 -7.0390 -812.4675 -795.1874 -184.5020 1.7942 7.5392 -11.1716 0 -767.0493912 6.936E-9 3.735E-5 4.9249908,1.2592082,-6.1841991,-2.7031087,-2.5892341,-5.2159447 C01 [X(C10H18O5)] 0.348881 0.5966127 0.3219614 @ -0.000020494 0.000034656 0.000091864 0.000052631 0.000005541 0.000130936 0.000041979 -0.000046798 0.000046634 0.000041593 0.000069581 0.000052598 0.000019882 -0.000001633 -0.000052932 -0.000024591 0.000090072 -0.000014368 -0.000102900 0.000017032 0.000018393 0.000048829 -0.000014116 -0.000066536 0.000051063 -0.000002420 0.000002147 0.000011977 0.000007155 -0.000012158 0.000006528 -0.000013166 0.000011959 -0.000070024 -0.000120006 -0.000172680 -0.000057729 0.000015880 -0.000002450 -0.000006452 -0.000010970 0.000008869 0.000034088 -0.000013904 -0.000009095 -0.000017649 -0.000019995 0.000002723 0.000006580 -0.000010343 -0.000018981 -0.000004722 0.000014771 -0.000010641 0.000004213 -0.000002477 0.000007557 0.000015742 -0.000010006 -0.000000546 -0.000007338 0.000010946 -0.000011971 -0.000006748 -0.000002672 -0.000002533 -0.000001981 -0.000000356 0.000001791 0.000001721 -0.000004472 -0.000002009 0.000006615 0.000009354 -0.000007425 -0.000002521 0.000006738 0.000013798 -0.000005218 -0.000009697 -0.000005151 0.000005719 0.000011474 -0.000004666 0.000006306 -0.000000799 -0.000014977 0.000000071 -0.000006151 0.000012536 -0.000011777 0.000012669 0.000007313 -0.000005996 -0.000020507 0.000000983 -0.000009396 0.000004620 -0.000000981 200.10399999999993 AuxInfo=1/0/N:14,15,10,11,8,9,6,7,12,13,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:33OOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s6;s7;s2s4s6;s3s5s7;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000263038 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.10399999999993 0 1 AuxInfo=1/0/N:14,15,10,11,8,9,6,7,12,13,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:33OOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s6;s7;s2s4s6;s3s5s7;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24611.inp" -scrdir="/scratch/" chk=000263038-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263038 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000262 0.000078 0.083615 0.028888 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.446073e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1090.7941354653 186 432 186 59 59 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 33 33 33 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 0 0 0 200.10399999999993 AuxInfo=1/0/N:14,15,10,11,8,9,6,7,12,13,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:33OOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s6;s7;s2s4s6;s3s5s7;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.563616 0.000000 3.327477 4.025054 0.000000 3.467287 2.314097 2.788507 0.000000 3.442934 5.337480 2.322786 3.579621 0.000000 2.427933 2.421469 4.255281 2.479167 4.422884 0.000000 2.496899 5.149314 2.421388 4.399307 2.465242 4.595399 0.000000 1.473080 3.553057 3.827580 3.030629 3.417047 1.540066 3.498222 0.000000 1.474445 4.902746 3.405936 4.437295 3.024768 3.784354 1.553159 2.483220 0.000000 3.815971 3.443823 5.381558 3.131129 5.164992 1.558882 5.866308 2.542440 5.017742 0.000000 3.860748 6.698496 3.579697 5.804777 3.074942 6.021234 1.551053 4.764530 2.551732 7.192160 0.000000 2.903728 1.393583 3.388202 1.255752 4.206135 1.522077 4.480243 2.505213 4.174644 2.523224 5.988208 0.000000 2.860063 4.725700 1.389920 3.371826 1.255122 4.227138 1.523379 3.321954 2.471046 5.293356 2.544877 3.834502 0.000000 5.019341 3.507525 6.336256 3.748237 6.472725 2.596391 7.120391 3.938014 6.349865 1.542933 8.530328 3.080337 6.506748 0.000000 5.076457 7.396230 3.787312 6.415017 3.720593 7.103488 2.582122 5.998534 3.942065 8.293534 1.543398 6.785510 3.139800 9.547965 0.000000 2.617420 2.406724 4.896475 3.319475 5.287921 1.103853 5.009033 2.167675 4.063558 2.194817 6.449449 2.137513 4.919871 2.816651 7.571444 0.000000 2.740831 4.874926 2.410417 4.516956 3.317154 4.811551 1.103923 3.978537 2.176903 6.226417 2.195910 4.498249 2.142623 7.326221 2.793243 5.063270 0.000000 2.136707 4.012410 3.438675 2.779884 2.551250 2.186752 3.362163 1.108082 2.685708 2.815799 4.503947 2.738216 2.794962 4.273214 5.641722 3.090157 4.034490 0.000000 2.127760 4.426394 4.861170 4.062378 4.134167 2.173394 4.155536 1.110955 2.855561 2.739574 5.225239 3.465115 4.182051 4.168095 6.598967 2.522383 4.721260 1.807706 0.000000 2.084156 5.476781 4.273439 5.370555 4.072020 4.460626 2.183514 3.253855 1.105518 5.742351 2.817478 4.950536 3.436696 7.015027 4.212238 4.494379 2.486420 3.670844 3.401150 0.000000 2.138180 5.550737 3.937895 4.763810 2.828084 4.023917 2.187606 2.518717 1.108985 4.982416 2.750192 4.611316 2.753404 6.440523 4.230058 4.452941 3.091532 2.459226 2.614569 1.805262 0.000000 4.038489 4.337940 6.095649 4.117541 5.587933 2.169409 6.192739 2.705553 5.122702 1.107654 7.410026 3.464511 5.793188 2.178685 8.644820 2.539648 6.643204 3.087541 2.431649 5.737598 4.938297 0.000000 4.139819 3.914613 5.141791 2.888636 4.664248 2.182680 5.821635 2.779269 5.150715 1.107196 7.060518 2.750026 5.011033 2.185393 8.080020 3.097469 6.298807 2.595858 3.087182 6.019229 4.979029 1.781034 0.000000 4.150542 7.126649 4.000565 5.970196 2.785289 6.130297 2.175086 4.754088 2.807249 7.115398 1.107512 6.233463 2.738215 8.539825 2.182359 6.673168 3.095909 4.322121 5.090505 3.224971 2.548810 7.247817 6.870000 0.000000 4.100564 7.166205 4.457751 6.555911 4.056675 6.439950 2.172959 5.148950 2.708312 7.668135 1.108378 6.561035 3.482495 9.007902 2.181664 6.710990 2.570511 5.083813 5.455128 2.519074 2.967647 7.779276 7.663395 1.782384 0.000000 5.139555 3.530070 6.811260 4.376407 7.114120 2.848609 7.420203 4.245462 6.544112 2.199686 8.862401 3.456774 7.002197 1.105464 9.926962 2.620529 7.522096 4.819110 4.377190 7.060153 6.737630 2.554449 3.111467 8.959833 9.227916 0.000000 5.261727 3.060194 6.016226 3.286919 6.439694 2.896313 7.155193 4.322280 6.604277 2.203677 8.610420 2.792851 6.406968 1.105121 9.479593 3.208004 7.268584 4.541898 4.792869 7.331589 6.796666 3.108869 2.543060 8.688148 9.170303 1.784932 0.000000 5.939450 4.582209 7.217751 4.585177 7.136774 3.549042 8.002238 4.728310 7.198149 2.190605 9.353773 4.084686 7.320149 1.104769 10.392972 3.821432 8.291480 4.945164 4.811805 7.885787 7.162094 2.504634 2.534917 9.265756 9.852477 1.788241 1.783123 0.000000 5.284819 7.250611 3.350809 6.003990 3.265534 7.035741 2.861917 6.023614 4.316940 8.125762 2.199100 6.565861 2.840676 9.341198 1.105283 7.629738 3.146650 5.505417 6.723619 4.821840 4.530031 8.569473 7.788464 2.539788 3.108225 9.822037 9.186270 10.146104 0.000000 5.230402 7.263888 3.860144 6.564324 4.390671 7.289272 2.845947 6.326554 4.244034 8.597973 2.200557 6.855193 3.547090 9.752321 1.105705 7.644331 2.607723 6.109679 6.994099 4.374526 4.774721 9.010388 8.481639 3.109869 2.552519 10.047952 9.622557 10.667283 1.786201 0.000000 5.996593 8.481847 4.859284 7.457917 4.525759 8.078721 3.539422 6.887233 4.740754 9.225821 2.194895 7.838648 4.129704 10.530712 1.104955 8.546627 3.813279 6.503168 7.388950 4.893858 4.884518 9.509629 8.984438 2.529200 2.518688 10.918887 10.503066 11.345273 1.784197 1.787930 0.000000 4.207610 0.996589 3.882573 2.388904 5.505676 3.288431 5.385542 4.300970 5.413162 4.225604 6.903810 1.965273 4.836803 4.199650 7.403451 3.393091 5.010544 4.593578 5.260740 6.023624 6.106126 5.196447 4.525693 7.389037 7.447642 4.312990 3.539049 5.214959 7.165962 7.198552 8.506096 0.000000 3.763815 3.854575 0.999064 2.179563 2.426658 4.115469 3.271517 3.907846 4.053544 5.022150 4.406519 3.090457 1.968445 5.881870 4.612768 4.892251 3.376995 3.376927 4.971963 5.013490 4.436884 5.835679 4.644182 4.659162 5.335150 6.475789 5.465278 6.693815 4.026477 4.769199 5.642623 3.637108 0.000000 C10H18O5 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 0 0 0 200.10399999999993 AuxInfo=1/0/N:14,15,10,11,8,9,6,7,12,13,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:33OOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s6;s7;s2s4s6;s3s5s7;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1828105 0.3024634 0.2822446 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= 8001 NPrTT= 40272 LenC2= 7294 LenP2D= 23907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.09D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -766.654190190176 -766.782145805488 -0.127955615312 -766.862848156756 -0.080702351268 -766.138969445100 0.723878711656 -766.987139905088 -0.848170459988 -767.036425928776 -0.049286023688 -767.048996848628 -0.012570919852 -767.049430727818 -0.000433879190 -767.049447333290 -0.000016605472 -767.049450628434 -0.000003295144 -767.049393829955 0.000056798478 -767.049394220186 -0.000000390230 -767.049394095807 0.000000124379 -767.049394405389 -0.000000309582 -767.049394422862 -0.000000017473 -767.049394423583 -0.000000000722 -767.049394423591 -0.000000000007 -767.049394423639 -0.000000000049 -767.049394424 18 7.634526549305e+02 -3.977167809657e+03 1.355871624837e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511341. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.49D-15 1.00D-09 XBig12= 1.40D+02 3.54D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.49D-15 1.00D-09 XBig12= 4.39D+01 1.62D+00. 99 vectors produced by pass 2 Test12= 7.49D-15 1.00D-09 XBig12= 2.00D-01 5.38D-02. 99 vectors produced by pass 3 Test12= 7.49D-15 1.00D-09 XBig12= 7.75D-05 1.07D-03. 55 vectors produced by pass 4 Test12= 7.49D-15 1.00D-09 XBig12= 5.00D-09 7.58D-06. 4 vectors produced by pass 5 Test12= 7.49D-15 1.00D-09 XBig12= 2.52D-13 4.60D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 455 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.163 1.259 116.408 1.592 -3.535 107.935 184.934 1.315 195.091 -7.925 -9.164 219.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1807S Wed Mar 7 00:38:13 2018 -18.81665 -18.79624 -18.77233 -18.76490 -18.75613 -10.04315 -10.02651 -9.95121 -9.94976 -9.92630 -9.91707 -9.91096 -9.90316 -9.89059 -9.88478 -1.02306 -1.00454 -0.94098 -0.93300 -0.92402 -0.75338 -0.73670 -0.67581 -0.65585 -0.61659 -0.59467 -0.56955 -0.55020 -0.51921 -0.50861 -0.47069 -0.46102 -0.43833 -0.42983 -0.42306 -0.41286 -0.40349 -0.39510 -0.38219 -0.37780 -0.36936 -0.36460 -0.35650 -0.35353 -0.34313 -0.33606 -0.32046 -0.31662 -0.30842 -0.30249 -0.30085 -0.29723 -0.29517 -0.28172 -0.26725 -0.26269 -0.23974 -0.22268 -0.20714 -0.06049 -0.04565 0.03422 0.04637 0.06959 0.08196 0.09032 0.09456 0.09607 0.12248 0.12472 0.13146 0.13446 0.14104 0.14391 0.15046 0.15210 0.15859 0.16102 0.16345 0.16925 0.17430 0.18204 0.18474 0.18757 0.19472 0.20142 0.20705 0.21758 0.22740 0.23261 0.24173 0.25903 0.26682 0.27667 0.28142 0.28331 0.28840 0.30652 0.30961 0.32025 0.34037 0.34195 0.34965 0.36022 0.36775 0.38214 0.39257 0.39391 0.41224 0.41712 0.43407 0.44035 0.45748 0.47730 0.48025 0.48273 0.50208 0.51066 0.51402 0.52550 0.53646 0.57360 0.59651 0.60802 0.62462 0.64643 0.68555 0.70432 0.73028 0.75336 0.78331 0.79682 0.81915 0.82468 0.84190 0.85463 0.87239 0.88657 0.89397 0.92048 0.94385 0.95074 0.96997 0.98883 0.99649 1.02781 1.03936 1.05051 1.05817 1.06411 1.07023 1.07985 1.09059 1.10410 1.13197 1.14032 1.14343 1.17040 1.19387 1.20503 1.22828 1.24518 1.29857 1.31888 1.37117 1.44305 1.63200 1.68915 1.70955 1.73141 1.77307 22.38607 22.39452 22.52903 22.54103 22.57611 22.59121 22.63866 22.64466 22.65368 22.66575 41.45260 41.49046 41.53454 41.54811 41.56773 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 31 32 33 O 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 H H -0.278058 -0.398010 -0.412586 -0.286659 -0.256513 -0.140832 -0.117339 -0.316398 -0.321899 -0.388143 -0.390559 0.201976 0.166179 -0.690926 -0.692361 0.252630 0.250505 0.236551 0.194994 0.224690 0.206118 0.205164 0.225985 0.223408 0.201425 0.217076 0.227676 0.219383 0.232673 0.213556 0.216599 0.374612 0.399084 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O C C C C C C C C C C -0.278058 -0.023398 -0.013502 -0.286659 -0.256513 0.111798 0.133165 0.115146 0.108909 0.043006 0.034273 0.201976 0.166179 -0.026791 -0.029533 0.00000 3.34706143e-01 -4.98899014e-01 -4.69187471e-01 1.45162844e+02 1.25883031e+00 1.16407546e+02 1.59185339e+00 -3.53505269e+00 1.07934964e+02 -16.3753 -9.8740 0.0004 0.0007 0.0009 9.0413 27.3903 34.9676 52.4446 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7037 34.6480 52.3981 57.4039 64.0773 69.0595 85.9713 119.3476 132.7041 140.3953 173.3682 176.8659 212.3679 226.2022 255.9251 267.9818 274.0136 330.0722 377.6662 401.8039 443.5318 462.4534 501.6917 563.1272 591.1592 600.0355 619.5209 706.1826 721.0110 741.4423 747.4403 819.5428 820.5105 863.2530 914.9489 929.2303 975.9890 994.8236 999.4531 1035.3933 1051.3806 1061.8266 1073.5380 1077.8283 1083.4222 1111.0313 1114.4573 1131.4770 1144.3562 1210.6952 1223.9712 1240.2827 1245.9898 1265.8502 1272.3776 1276.1649 1285.3881 1331.0156 1333.0112 1342.3818 1380.7437 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