Gaussian 09 GINC-KIMIK2075 CBGUSER 000286990 EM64L-G09RevD.01 15-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 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,14,8,7,13,6,5,12,11,4,3,10,9,2,1/CRV:9.3,10.3,13.3,14.3,15.1,16.1/rA:36O1O1CCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s4;s9;s10s11;s11;s13;s14;s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18795.inp" -scrdir="/scratch/" chk=000286990.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 000286990 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 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 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 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 R33 R34 R35 R36 R37 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 4 5 9 17 6 10 18 7 19 20 8 21 22 8 23 24 25 26 11 12 12 13 27 14 28 29 15 30 31 16 32 33 34 35 36 1.2084 1.2109 1.5423 1.5386 1.5274 1.1217 1.5409 1.5279 1.1211 1.534 1.1065 1.1096 1.5336 1.1075 1.108 1.5332 1.106 1.1099 1.1068 1.1073 1.5149 1.4876 1.3389 1.4989 1.0938 1.5386 1.109 1.1119 1.534 1.1112 1.1063 1.5268 1.1075 1.1082 1.0959 1.0959 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 4 4 5 5 9 3 3 3 6 6 10 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 8 8 23 6 6 6 7 7 25 1 1 3 2 2 4 9 9 12 10 10 11 11 11 11 14 14 28 13 13 13 15 15 30 14 14 14 16 16 32 15 15 15 34 34 35 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 9 17 9 17 17 6 10 18 10 18 18 7 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 3 11 11 4 12 12 12 13 13 11 27 27 14 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36 110.6605 110.8169 108.6244 111.5998 108.3356 106.6455 111.9253 111.5223 108.1618 108.8175 108.2218 108.0636 112.1585 109.2778 109.2974 110.0493 109.3333 106.5642 110.7275 110.2131 109.6236 109.8308 110.0555 106.2942 111.5825 109.8089 109.2294 110.112 110.0487 105.8974 111.1656 109.7068 109.9582 109.9574 109.9838 105.9362 123.4424 121.6245 114.9126 121.41 121.5289 117.0599 120.5743 116.2684 123.1548 123.3379 114.3045 122.3553 110.7425 110.891 109.8543 110.0653 109.3656 105.7969 111.306 109.1878 110.0333 109.9561 110.0659 106.1569 111.4408 110.0935 109.8693 109.712 109.6314 105.9447 111.1735 111.7261 111.5724 107.4212 107.3465 107.367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 5 5 5 9 9 9 17 17 17 4 4 4 9 9 9 17 17 17 4 4 5 5 17 17 3 3 3 10 10 10 18 18 18 3 3 6 6 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 3 3 2 2 4 4 9 9 13 13 9 9 9 12 12 12 11 11 11 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 14 14 14 32 32 32 33 33 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 10 18 6 10 18 6 10 18 7 19 20 7 19 20 7 19 20 1 11 1 11 1 11 8 21 22 8 21 22 8 21 22 2 12 2 12 2 12 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 12 13 12 13 11 27 11 27 10 27 10 27 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 34 35 36 34 35 36 34 35 36 -54.4194 -176.5938 64.7105 69.932 -52.2424 -170.9381 -173.2265 64.599 -54.0967 53.562 -68.7543 174.9841 -70.3411 167.3425 51.081 172.5441 50.2278 -66.0338 -134.9926 46.6337 -11.1777 170.4486 106.9548 -71.419 55.9641 -65.7617 177.5783 179.6722 57.9463 -58.7136 -63.1303 175.1438 58.4839 -146.3791 34.019 89.6733 -89.9286 -27.6248 152.7733 -54.5516 -176.9311 67.3479 67.3252 -55.0543 -170.7753 -175.9531 61.6674 -54.0536 -56.0296 -177.8641 66.0093 65.9205 -55.9139 -172.0405 -177.3894 60.7762 -55.3505 55.5269 177.2154 -66.4971 177.7323 -60.5792 55.7082 -65.8985 55.79 172.0774 160.0886 -19.347 -21.5051 159.0593 171.9841 -7.4781 -8.4145 172.1232 1.495 -179.0852 -179.1095 0.3103 77.1782 -160.3262 -43.735 -102.2415 20.2542 136.8454 177.5341 -60.8913 55.2447 54.5587 176.1333 -67.7307 -61.2636 60.311 176.447 179.8585 -58.1684 58.1419 58.7323 -179.2947 -62.9843 -57.8709 64.1022 -179.5875 -179.6031 60.3991 -59.8039 58.2036 -61.7943 178.0028 -57.7486 -177.7464 62.0506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8563 LenP2D= 28251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.13D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00315 0.00410 0.00453 0.00517 0.00561 0.00619 0.00775 0.01085 0.01378 0.01853 0.01918 0.02159 0.02891 0.03259 0.03536 0.03560 0.03767 0.04009 0.04075 0.04215 0.04265 0.04669 0.04723 0.04812 0.04831 0.04850 0.05055 0.05279 0.05443 0.05478 0.05507 0.05557 0.05812 0.06449 0.07253 0.07703 0.07985 0.08076 0.08109 0.08161 0.08197 0.08310 0.09088 0.09375 0.12005 0.12077 0.12179 0.12184 0.12740 0.14211 0.15889 0.15991 0.16003 0.16053 0.17004 0.19004 0.19745 0.20559 0.21905 0.22247 0.23745 0.24543 0.24912 0.25006 0.25581 0.26960 0.27362 0.27821 0.28494 0.28735 0.28896 0.28910 0.29052 0.29539 0.29799 0.30715 0.31428 0.31722 0.32366 0.32479 0.32596 0.32639 0.32671 0.32710 0.32784 0.32810 0.32868 0.32875 0.32919 0.32939 0.32952 0.32987 0.33030 0.33281 0.34089 0.34149 0.34348 0.34411 0.54397 0.76424 0.99950 RFO step: Lambda=-5.84637281D-08. 1 2 0.00033111 0.00000016 0.00000014 0.00000009 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 R33 R34 R35 R36 R37 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.39390 2.39928 2.94432 2.92287 2.90126 2.10485 2.95272 2.88526 2.09268 2.92335 2.09480 2.08784 2.92069 2.09618 2.08943 2.92181 2.09087 2.09270 2.09183 2.09673 2.84647 2.80302 2.60011 2.85714 2.07550 2.94693 2.09110 2.09050 2.91995 2.09008 2.09526 2.91760 2.09627 2.09507 2.08886 2.09064 2.09008 1.95304 1.95113 1.86829 1.96887 1.89206 1.82182 1.94216 1.95952 1.89899 1.91090 1.87394 1.87508 1.95783 1.89260 1.90443 1.91015 1.91870 1.87825 1.93702 1.91434 1.89603 1.90891 1.93477 1.87157 1.94409 1.91175 1.90559 1.92335 1.91385 1.86338 1.94084 1.91154 1.90717 1.92488 1.91269 1.86511 2.13354 2.09708 2.05032 2.12658 2.10684 2.04826 2.08747 2.05188 2.14359 2.15996 2.01624 2.10669 1.95478 1.91849 1.91336 1.90295 1.88152 1.89136 1.95549 1.89991 1.90831 1.91143 1.91314 1.87370 1.96212 1.91017 1.90368 1.91372 1.91262 1.85863 1.94345 1.93898 1.93599 1.88124 1.88169 1.87985 -0.92537 -3.07416 1.13589 1.30234 -0.84645 -2.91959 -2.99593 1.13846 -0.93468 0.92187 -1.18971 3.05234 -1.29631 2.87529 0.83416 2.97828 0.86670 -1.17443 -2.53150 0.68195 -0.31230 2.90114 1.73815 -1.33159 0.95953 -1.15170 3.09092 3.13592 1.02469 -1.01587 -1.11677 3.05518 1.01462 -2.61445 0.58564 1.50247 -1.58062 -0.52730 2.67279 -0.94674 -3.07903 1.16943 1.15470 -0.97759 -3.01232 -3.06906 1.08184 -0.95290 -0.98883 -3.12075 1.12485 1.12560 -1.00631 -3.04391 -3.09750 1.05377 -0.98382 0.98076 3.10492 -1.12967 3.10634 -1.05269 0.99591 -1.13058 0.99358 3.04217 2.99231 -0.12619 -0.21956 2.94512 3.08282 -0.08489 -0.11657 2.99891 -0.08255 3.08645 3.03468 -0.07951 1.39819 -2.76675 -0.68951 -1.71951 0.39873 2.47598 -3.12980 -1.01315 1.02881 1.02622 -3.14032 -1.09836 -1.02353 1.09312 3.13507 3.13754 -1.01459 1.01246 1.02754 -3.12459 -1.09754 -1.02384 1.10722 3.13427 -3.13891 1.04716 -1.04323 1.01523 -1.08189 3.11091 -1.01893 -3.11605 1.07675 0.00001 -0.00004 -0.00006 0.00005 0.00004 0.00000 0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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0.00002 0.00000 0.00002 0.00002 0.00005 0.00002 -0.00007 0.00001 -0.00002 0.00004 -0.00006 0.00006 0.00002 -0.00008 0.00001 -0.00008 0.00001 0.00007 0.00009 0.00000 -0.00010 -0.00001 0.00008 -0.00005 0.00006 0.00003 -0.00008 -0.00007 -0.00004 0.00005 -0.00010 0.00006 0.00010 -0.00003 0.00004 -0.00008 -0.00002 -0.00002 0.00011 -0.00008 0.00004 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00011 -0.00001 0.00019 0.00030 0.00018 0.00009 0.00020 0.00008 -0.00003 0.00010 0.00012 -0.00033 -0.00020 -0.00018 0.00000 0.00013 0.00015 -0.00103 -0.00090 -0.00086 -0.00072 -0.00112 -0.00099 0.00002 -0.00002 0.00001 0.00004 0.00000 0.00003 -0.00003 -0.00006 -0.00004 0.00016 0.00014 0.00018 0.00016 0.00029 0.00028 0.00016 0.00020 0.00019 0.00002 0.00006 0.00005 0.00011 0.00015 0.00014 0.00013 0.00011 0.00009 0.00013 0.00011 0.00010 0.00017 0.00015 0.00014 -0.00019 -0.00023 -0.00024 -0.00017 -0.00020 -0.00022 -0.00023 -0.00027 -0.00028 0.00117 0.00020 0.00103 0.00007 -0.00008 0.00023 -0.00007 0.00024 -0.00049 -0.00082 0.00053 0.00020 0.00082 0.00062 0.00075 -0.00018 -0.00038 -0.00025 -0.00008 -0.00009 0.00002 0.00009 0.00007 0.00019 -0.00001 -0.00003 0.00009 0.00027 0.00028 0.00030 0.00025 0.00026 0.00028 0.00013 0.00014 0.00016 0.00019 0.00017 0.00020 0.00018 0.00016 0.00019 0.00015 0.00012 0.00016 -0.00006 -0.00012 -0.00033 0.00021 0.00014 0.00000 0.00014 0.00011 -0.00001 -0.00002 0.00001 -0.00004 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00011 0.00013 -0.00003 0.00003 0.00003 0.00014 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00026 0.00014 -0.00003 -0.00017 -0.00020 0.00003 0.00012 0.00009 -0.00023 -0.00004 0.00002 0.00005 -0.00010 -0.00008 -0.00007 0.00014 0.00005 0.00008 -0.00004 -0.00007 0.00001 0.00001 0.00000 0.00000 0.00006 0.00003 -0.00005 0.00002 -0.00006 0.00004 -0.00006 0.00008 0.00003 -0.00008 -0.00002 -0.00010 0.00002 0.00007 0.00010 0.00003 -0.00012 0.00002 0.00003 -0.00003 0.00006 0.00000 -0.00006 -0.00016 0.00002 0.00009 -0.00009 0.00005 0.00010 0.00001 0.00003 -0.00009 -0.00005 -0.00001 0.00011 -0.00008 0.00005 -0.00002 0.00004 0.00002 0.00000 0.00002 0.00001 -0.00005 0.00001 0.00001 0.00000 0.00004 0.00022 0.00006 0.00019 0.00037 0.00021 0.00016 0.00035 0.00019 0.00003 0.00015 0.00019 -0.00028 -0.00016 -0.00012 0.00008 0.00021 0.00024 -0.00110 -0.00101 -0.00094 -0.00085 -0.00128 -0.00118 -0.00007 -0.00011 -0.00005 -0.00005 -0.00009 -0.00004 -0.00017 -0.00021 -0.00015 0.00024 0.00012 0.00028 0.00016 0.00043 0.00032 0.00008 0.00011 0.00013 -0.00006 -0.00003 -0.00002 0.00005 0.00007 0.00009 0.00019 0.00016 0.00016 0.00020 0.00017 0.00018 0.00021 0.00018 0.00019 -0.00018 -0.00020 -0.00025 -0.00013 -0.00016 -0.00021 -0.00022 -0.00025 -0.00030 0.00121 0.00030 0.00112 0.00020 -0.00020 0.00009 -0.00008 0.00021 -0.00050 -0.00080 0.00047 0.00016 0.00068 0.00047 0.00066 -0.00026 -0.00048 -0.00029 0.00002 -0.00002 0.00008 0.00017 0.00013 0.00023 0.00006 0.00003 0.00013 0.00027 0.00030 0.00031 0.00026 0.00029 0.00030 0.00015 0.00019 0.00020 0.00023 0.00020 0.00022 0.00019 0.00016 0.00019 0.00016 0.00013 0.00015 2.39384 2.39915 2.94399 2.92308 2.90140 2.10485 2.95286 2.88537 2.09267 2.92334 2.09481 2.08780 2.92065 2.09619 2.08942 2.92181 2.09087 2.09270 2.09184 2.09674 2.84658 2.80316 2.60008 2.85716 2.07553 2.94707 2.09108 2.09049 2.91995 2.09006 2.09527 2.91758 2.09626 2.09508 2.08887 2.09065 2.09009 1.95302 1.95139 1.86843 1.96884 1.89189 1.82162 1.94220 1.95964 1.89908 1.91067 1.87390 1.87510 1.95787 1.89250 1.90436 1.91008 1.91884 1.87831 1.93710 1.91430 1.89595 1.90891 1.93478 1.87157 1.94409 1.91181 1.90562 1.92330 1.91387 1.86332 1.94088 1.91148 1.90725 1.92492 1.91261 1.86509 2.13344 2.09711 2.05039 2.12668 2.10687 2.04814 2.08749 2.05192 2.14356 2.16002 2.01624 2.10663 1.95461 1.91851 1.91344 1.90286 1.88158 1.89146 1.95549 1.89994 1.90822 1.91138 1.91314 1.87381 1.96204 1.91022 1.90365 1.91377 1.91264 1.85863 1.94347 1.93899 1.93595 1.88125 1.88171 1.87985 -0.92533 -3.07394 1.13595 1.30253 -0.84608 -2.91938 -2.99577 1.13881 -0.93449 0.92190 -1.18956 3.05253 -1.29660 2.87513 0.83404 2.97836 0.86691 -1.17419 -2.53260 0.68094 -0.31324 2.90030 1.73687 -1.33278 0.95946 -1.15181 3.09088 3.13586 1.02459 -1.01591 -1.11694 3.05498 1.01447 -2.61421 0.58576 1.50275 -1.58046 -0.52687 2.67310 -0.94665 -3.07892 1.16955 1.15464 -0.97762 -3.01234 -3.06901 1.08191 -0.95281 -0.98864 -3.12059 1.12501 1.12580 -1.00615 -3.04373 -3.09729 1.05395 -0.98363 0.98059 3.10472 -1.12992 3.10620 -1.05284 0.99570 -1.13081 0.99333 3.04187 2.99353 -0.12589 -0.21844 2.94533 3.08262 -0.08480 -0.11665 2.99912 -0.08305 3.08564 3.03514 -0.07934 1.39887 -2.76628 -0.68885 -1.71977 0.39825 2.47569 -3.12978 -1.01317 1.02889 1.02639 -3.14019 -1.09813 -1.02347 1.09314 3.13520 3.13781 -1.01429 1.01278 1.02780 -3.12430 -1.09723 -1.02369 1.10741 3.13447 -3.13868 1.04736 -1.04300 1.01543 -1.08172 3.11110 -1.01877 -3.11592 1.07691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.003630 0.000331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.110162e-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 R33 R34 R35 R36 R37 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 4 5 9 17 6 10 18 7 19 20 8 21 22 8 23 24 25 26 11 12 12 13 27 14 28 29 15 30 31 16 32 33 34 35 36 1.2668 1.2696 1.5581 1.5467 1.5353 1.1138 1.5625 1.5268 1.1074 1.547 1.1085 1.1048 1.5456 1.1092 1.1057 1.5462 1.1064 1.1074 1.1069 1.1095 1.5063 1.4833 1.3759 1.5119 1.0983 1.5595 1.1066 1.1062 1.5452 1.106 1.1088 1.5439 1.1093 1.1087 1.1054 1.1063 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 4 4 5 5 9 3 3 3 6 6 10 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 8 8 23 6 6 6 7 7 25 1 1 3 2 2 4 9 9 12 10 10 11 11 11 11 14 14 28 13 13 13 15 15 30 14 14 14 16 16 32 15 15 15 34 34 35 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 9 17 9 17 17 6 10 18 10 18 18 7 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 3 11 11 4 12 12 12 13 13 11 27 27 14 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36 111.901 111.7915 107.0452 112.8079 108.407 104.3828 111.2777 112.2721 108.8042 109.4865 107.369 107.4342 112.1752 108.4382 109.116 109.4438 109.9334 107.6161 110.983 109.6836 108.6342 109.3722 110.8541 107.233 111.3881 109.5353 109.1825 110.1999 109.6554 106.7637 111.2018 109.5231 109.2726 110.2877 109.5893 106.8629 122.2428 120.154 117.4748 121.8439 120.7132 117.3569 119.6032 117.5643 122.8185 123.7563 115.522 120.7046 112.0004 109.9216 109.6272 109.0312 107.8032 108.3668 112.041 108.8571 109.3383 109.5171 109.6151 107.3551 112.4211 109.4448 109.0726 109.6483 109.5848 106.4915 111.3514 111.0952 110.9243 107.7871 107.813 107.7076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 5 5 5 9 9 9 17 17 17 4 4 4 9 9 9 17 17 17 4 4 5 5 17 17 3 3 3 10 10 10 18 18 18 3 3 6 6 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 3 3 2 2 4 4 9 9 13 13 9 9 9 12 12 12 11 11 11 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 14 14 14 32 32 32 33 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 10 18 6 10 18 6 10 18 7 19 20 7 19 20 7 19 20 1 11 1 11 1 11 8 21 22 8 21 22 8 21 22 2 12 2 12 2 12 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 12 13 12 13 11 27 11 27 10 27 10 27 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 34 35 36 34 35 36 34 35 -53.0198 -176.1365 65.0815 74.6186 -48.4981 -167.2801 -171.6542 65.229 -53.553 52.8193 -68.1654 174.8864 -74.2731 164.7421 47.794 170.6429 49.6582 -67.29 -145.0441 39.0729 -17.8936 166.2233 99.5884 -76.2946 54.9771 -65.9875 177.0969 179.6748 58.7102 -58.2053 -63.9863 175.0491 58.1335 -149.7969 33.5547 86.0853 -90.5631 -30.2122 153.1394 -54.244 -176.4152 67.0032 66.1594 -56.0118 -172.5934 -175.8442 61.9846 -54.597 -56.6557 -178.8056 64.449 64.4923 -57.6576 -174.403 -177.4736 60.3765 -56.3689 56.1935 177.899 -64.7253 177.98 -60.3145 57.0612 -64.7775 56.928 174.3037 171.4469 -7.2299 -12.58 168.7432 176.6325 -4.8637 -6.6791 171.8247 -4.73 176.8404 173.8742 -4.5554 80.1103 -158.5234 -39.506 -98.5207 22.8456 141.863 -179.3243 -58.0491 58.9463 58.798 -179.9269 -62.9314 -58.644 62.6311 179.6266 179.7678 -58.1316 58.0099 58.8736 -179.0257 -62.8842 -58.6616 63.439 179.5806 -179.8462 59.9977 -59.7726 58.1686 -61.9875 178.2423 -58.3802 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,15,14,8,7,13,6,5,12,11,4,3,10,9,2,1/CRV:9.3,10.3,13.3,14.3,15.1,16.1/rA:36O1O1CCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s4;s9;s10s11;s11;s13;s14;s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.312421 0.000000 2.414009 3.608299 0.000000 3.558910 2.393504 1.542268 0.000000 2.801609 4.873795 1.538622 2.533863 0.000000 3.847213 3.198733 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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3.240859 2.576028 1.562512 2.994410 0.000000 3.360675 5.393304 2.567424 2.998777 1.546971 2.551045 0.000000 4.344850 4.628281 2.995877 2.561204 2.555044 1.545563 1.546154 0.000000 1.266800 4.213005 1.535281 2.561381 2.567187 3.211582 3.222688 3.825476 0.000000 4.201977 1.269642 2.561629 1.526814 3.932665 2.522746 4.402700 3.898777 2.947079 0.000000 2.406392 3.658102 2.599970 2.960634 3.940523 3.645293 4.477762 4.708455 1.506287 2.522182 0.000000 3.631556 2.394967 2.912501 2.571525 4.401070 3.375579 4.906774 4.724029 2.491920 1.483295 1.375917 0.000000 2.856894 4.930961 3.965566 4.460819 5.147459 4.978181 5.605658 5.981890 2.581190 3.920341 1.511931 2.536539 0.000000 3.287444 5.714643 4.753376 5.121104 5.697309 5.171537 5.752357 6.083921 3.318450 4.721840 2.546434 3.463979 1.559450 0.000000 4.436454 7.102026 6.184086 6.643195 7.078846 6.709509 7.152082 7.576841 4.689270 6.170364 3.918228 4.817753 2.574483 1.545173 0.000000 5.377533 8.088046 7.190837 7.555997 7.917093 7.326150 7.712568 8.083422 5.738852 7.185142 5.113575 5.948632 3.955590 2.567309 1.543925 0.000000 2.981004 3.809917 1.113839 2.164627 2.172778 3.511752 3.509802 3.956480 2.108857 2.817269 2.924266 3.136397 4.217272 5.288404 6.625030 7.786459 0.000000 4.570096 2.589058 2.183167 1.107400 2.846144 2.168148 3.385841 2.801296 3.495953 2.137908 3.954910 3.433358 5.466667 6.212929 7.725665 8.661914 2.435356 0.000000 3.896705 5.132241 2.169268 2.864921 1.108522 3.426187 2.182573 2.845760 3.491820 4.278040 4.755314 5.005109 6.051621 6.713529 8.113364 8.992927 2.417034 2.693057 0.000000 2.555595 5.844241 2.175371 3.519139 1.104835 3.981844 2.186132 3.510246 2.715881 4.726573 4.203973 4.932106 5.180630 5.739808 6.980281 7.836629 2.542345 3.856840 1.786276 0.000000 3.658134 3.611696 2.867456 2.199877 3.401824 1.109248 2.826292 2.180952 2.932770 2.753419 3.187770 3.121968 4.312756 4.252062 5.764658 6.278057 3.886169 3.089563 4.099145 4.202228 0.000000 5.119572 3.011418 3.521414 2.183578 3.996181 1.105678 3.516133 2.197268 4.185731 2.731592 4.360336 3.781890 5.674331 5.829613 7.349533 7.906940 4.323704 2.468158 4.251724 5.029830 1.783160 0.000000 4.152720 6.393953 3.517640 3.999348 2.182206 3.511583 1.106439 2.190026 4.206818 5.455564 5.535090 6.003610 6.605204 6.698794 8.034879 8.513288 4.330115 4.205132 2.487353 2.531673 3.835534 4.360526 0.000000 2.814513 5.693402 2.863238 3.417391 2.178366 2.832264 1.107411 2.183760 2.950466 4.600016 4.151742 4.793960 5.055394 4.972921 6.298475 6.746698 3.887274 4.074319 3.090742 2.479266 2.656336 3.845993 1.776900 0.000000 4.998602 5.351934 4.005970 3.519380 3.516055 2.181189 2.191529 1.106947 4.613559 4.698130 5.411219 5.442942 6.561475 6.414854 7.855283 8.157585 5.017187 3.804263 3.852218 4.352038 2.495888 2.534230 2.536499 2.507030 0.000000 5.133392 4.753546 3.392496 2.831007 2.836135 2.179881 2.184497 1.109543 4.530483 4.221926 5.423514 5.285188 6.796254 7.050836 8.563826 9.141123 4.144515 2.616851 2.677577 3.850134 3.093660 2.506128 2.506290 3.097889 1.780162 0.000000 4.549975 2.608396 4.000185 3.542263 5.498041 4.248337 5.968369 5.685400 3.501935 2.193233 2.154686 1.098306 2.776771 3.652591 4.804221 5.943204 4.125293 4.303757 6.074670 6.014298 3.931895 4.458916 7.070538 5.813015 6.331084 6.232564 0.000000 3.912036 4.950893 4.707215 5.008137 6.026249 5.627273 6.549781 6.784571 3.483994 4.152731 2.156510 2.672785 1.106560 2.186723 2.800706 4.239822 4.810513 5.947873 6.848636 6.120762 5.006676 6.180492 7.582627 6.067005 7.379445 7.541095 2.471898 0.000000 2.617319 5.709928 4.147249 4.974878 5.172762 5.603747 5.786512 6.416915 2.716788 4.634565 2.152521 3.351260 1.106248 2.170388 2.780102 4.215500 4.257063 5.924275 6.079823 4.975636 5.007697 6.416913 6.695685 5.223910 7.050183 7.206369 3.695615 1.794353 0.000000 2.687677 5.999817 4.439169 4.958344 5.117019 4.838414 5.016422 5.505972 3.014865 4.895125 2.770303 3.852145 2.184057 1.106023 2.180082 2.802367 5.113630 6.053287 6.190814 5.085908 3.894866 5.615291 5.878510 4.127599 5.770746 6.525102 4.300257 3.093174 2.505399 0.000000 3.958385 5.301111 4.975893 5.002509 5.982658 4.867415 5.877214 5.928342 3.727305 4.458096 2.785978 3.297183 2.192348 1.108766 2.183388 2.803313 5.597431 6.089232 6.954419 6.213702 3.889529 5.346364 6.866940 5.144587 6.161478 6.894555 3.329488 2.534796 3.088252 1.784447 0.000000 5.176845 7.117603 6.682553 7.023526 7.740420 7.208520 7.915746 8.229184 5.239043 6.321697 4.207971 4.891193 2.799170 2.181586 1.109298 2.183119 7.013993 8.073851 8.722570 7.701378 6.306259 7.752426 8.857684 7.138694 8.555989 9.169271 4.635463 2.568380 3.111185 3.094837 2.537091 0.000000 4.283383 7.644584 6.288838 6.985315 7.088604 7.180248 7.293431 7.922177 4.755443 6.630174 4.193760 5.275459 2.792115 2.176292 1.108664 2.181827 6.631620 8.040048 8.122691 6.822018 6.300443 7.930525 8.109855 6.438592 8.269989 8.886798 5.369555 3.120780 2.538848 2.524568 3.094220 1.777052 0.000000 6.275965 9.069083 8.185606 8.604126 8.912097 8.422406 8.751420 9.172718 6.700782 8.187084 6.050134 6.893262 4.770797 3.531435 2.201880 1.105375 8.722156 9.706882 9.990943 8.763687 7.380032 9.003265 9.526297 7.772216 9.246839 10.229967 6.811431 4.925594 4.900576 3.816709 3.819501 2.529088 2.529130 0.000000 5.851774 7.849516 7.386780 7.525098 8.169758 7.162212 7.849381 8.012275 6.029346 7.063410 5.282513 5.900167 4.284635 2.835395 2.199360 1.106319 8.046190 8.622999 9.220165 8.232140 6.084858 7.604896 8.687406 6.915001 8.002501 9.067462 5.794867 4.465674 4.787896 3.169823 2.618459 2.550221 3.108917 1.786880 0.000000 5.073674 8.332757 7.030599 7.489774 7.552239 7.135457 7.219741 7.697223 5.611546 7.342168 5.270177 6.223393 4.278052 2.830881 2.196972 1.106022 7.712467 8.591621 8.652180 7.411575 6.081044 7.789397 7.921384 6.187828 7.697465 8.782213 6.399274 4.803857 4.432679 2.613744 3.164800 3.108244 2.544318 1.786935 1.786497 0.000000 0.7509235 0.3137382 0.2670989 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= 195 195 195 195 195 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8537 LenP2D= 28130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.08D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.603288709380 -694.739491843544 -0.136203134164 -694.878396700648 -0.138904857104 -693.813627309821 1.064769390828 -694.879901573245 -1.066274263424 -694.997738564382 -0.117836991138 -694.998965537365 -0.001226972982 -694.999194618235 -0.000229080870 -694.999255829624 -0.000061211389 -694.999257737068 -0.000001907444 -694.999323106082 -0.000065369014 -694.999323325326 -0.000000219244 -694.999323313477 0.000000011849 -694.999323496353 -0.000000182876 -694.999323510632 -0.000000014279 -694.999323511319 -0.000000000687 -694.999323511368 -0.000000000048 -694.999323511390 -0.000000000022 -694.999323511394 -0.000000000004 -694.999323511 19 6.921540763989e+02 -3.878532472379e+03 1.361150409428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.05082031e-01 -4.66202751e-01 1.03601164e-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 34 35 36 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034201386 -0.072913365 -0.001067035 -0.031839880 0.076612757 -0.011856763 -0.006242184 -0.006770329 0.006233474 -0.005660821 0.008329254 0.007105880 0.000700381 -0.007033556 0.008710973 -0.002160083 0.001831307 -0.008532085 0.001708061 -0.008117499 -0.002907980 -0.003038965 -0.003303977 -0.007460413 -0.031034894 0.073940817 0.003880339 0.024880588 -0.066267558 0.011396354 0.012766048 -0.025002100 0.012864047 -0.016424998 0.024763254 -0.008828646 0.002672719 0.001995341 0.007072004 0.001880798 -0.006787476 -0.001928787 0.001227423 0.000184714 0.001467165 0.005236660 -0.001931745 -0.001180363 0.002194638 -0.000039019 -0.005962361 0.007527706 -0.000078686 -0.003257744 -0.001309065 0.001395491 -0.000327875 -0.000638460 0.001579598 -0.000988130 0.001201046 -0.001177799 0.000113621 0.000468351 0.000453149 0.001880306 -0.000888300 -0.000297558 0.000475803 -0.001672880 0.001424432 0.000360586 0.000376817 0.000024106 -0.000648195 -0.000898539 0.001321705 0.001625362 0.002992608 0.002167005 0.001897643 -0.001486174 0.000252946 -0.002900679 -0.000338879 -0.001198275 -0.003601340 0.002098236 0.003007314 0.001537090 0.000687564 0.002579502 -0.000464218 -0.000396115 0.001579270 -0.000102913 -0.001136791 -0.000586805 0.000475645 0.006682333 -0.000648239 0.000430050 -0.001486561 0.004247314 -0.005115911 -0.002849775 -0.005535291 -0.000394901 0.076612757 0.016139456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -695.013219662977 -695.013237081446 -0.000017418469 -695.013233510708 0.000003570738 -695.013237472195 -0.000003961487 -695.013237574373 -0.000000102178 -695.013237575417 -0.000000001044 -695.013237577593 -0.000000002177 -695.013237577701 -0.000000000107 -695.013237577718 -0.000000000017 -695.013237578 9 6.914115469052e+02 -3.850666868081e+03 1.347663082832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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 V V V V V V V V V V V V V -18.769848 -18.759747 -10.000456 -9.992888 -9.947858 -9.932708 -9.925475 -9.922321 -9.910277 -9.906496 -9.898928 -9.898613 -9.897957 -9.895379 -9.893194 -9.883809 -0.963576 -0.951389 -0.786821 -0.757758 -0.719885 -0.691646 -0.688599 -0.659663 -0.621181 -0.585525 -0.571108 -0.549812 -0.524966 -0.515752 -0.503071 -0.458642 -0.441662 -0.436548 -0.417523 -0.414805 -0.396594 -0.389262 -0.387875 -0.379284 -0.370399 -0.367704 -0.364463 -0.359431 -0.344625 -0.338840 -0.331703 -0.326476 -0.322416 -0.311454 -0.307937 -0.300603 -0.291060 -0.286080 -0.284130 -0.279203 -0.269864 -0.252165 -0.214041 -0.204021 -0.131346 -0.057337 0.017541 0.073994 0.082571 0.090872 0.091088 0.100853 0.104758 0.106354 0.111891 0.122702 0.127703 0.133720 0.142410 0.145554 0.153530 0.157392 0.160571 0.161756 0.167426 0.171594 0.174514 0.179483 0.181681 0.188873 0.194392 0.197083 0.201213 0.202822 0.211961 0.215032 0.223116 0.230505 0.237630 0.250113 0.253735 0.262700 0.269389 0.273384 0.278357 0.287552 0.300817 0.306357 0.308312 0.310995 0.319747 0.326038 0.335525 0.344678 0.346442 0.355625 0.360706 0.382274 0.391642 0.394763 0.404364 0.411503 0.419533 0.427065 0.435435 0.444897 0.453367 0.466217 0.476099 0.482660 0.490194 0.494608 0.509694 0.516451 0.519173 0.533295 0.539319 0.559675 0.570252 0.601233 0.642301 0.658797 0.669322 0.692703 0.726912 0.738513 0.765494 0.795972 0.809293 0.821257 0.836706 0.857497 0.874172 0.885990 0.907365 0.923115 0.944354 0.962924 0.979972 0.981664 1.007886 1.013459 1.023077 1.029271 1.050265 1.065678 1.071745 1.085857 1.092988 1.110408 1.116328 1.124416 1.139409 1.150823 1.186415 1.193778 1.209398 1.221411 1.252217 1.272347 1.309077 1.320463 1.395059 1.414673 1.459216 1.466216 1.687863 1.724474 22.355666 22.494955 22.529999 22.544282 22.599192 22.608222 22.616996 22.637988 22.660333 22.665294 22.671849 22.675801 22.683761 22.718830 41.540469 41.560328 29.116567 29.116999 15.954458 15.955447 15.953820 15.952768 15.956360 15.956181 15.956415 15.957643 15.958259 15.957636 15.958150 15.958815 15.958127 15.957649 2.615631 2.621374 1.490367 1.412431 1.374552 1.428446 1.497857 1.479524 1.690666 1.432266 1.421758 1.423285 1.311240 1.331608 1.402704 1.135009 1.178561 1.388387 0.956242 1.333216 1.077143 1.300732 1.308022 1.385535 1.289749 1.351185 1.873864 1.288415 1.442878 1.152529 1.385359 1.559966 1.444215 1.147272 1.194182 1.428046 1.286819 1.180873 1.084954 1.390192 1.395811 1.574183 2.302824 2.310605 1.885811 2.024923 1.758578 1.041433 1.058739 1.015454 1.134085 1.161705 1.176582 1.109669 1.155735 1.417112 1.146337 1.134740 1.214578 1.161295 1.232241 1.222232 1.333402 1.259584 1.319521 1.169650 1.315476 1.324336 1.248718 1.486687 1.329226 1.246501 1.339099 1.318636 1.425223 1.269541 1.242317 1.673241 1.397732 1.461106 1.431348 1.608133 1.414103 1.505133 1.272793 1.657292 1.653727 1.534783 1.571198 1.909511 1.547468 1.538808 1.736822 1.677554 1.601912 1.913383 1.568179 2.067032 1.707891 1.734997 1.918171 1.698883 2.320854 2.148506 2.440797 2.328414 2.593208 2.323093 2.306400 2.567352 2.353789 2.103865 2.421563 2.204336 2.705034 2.175705 2.256678 1.901558 1.769091 2.166277 1.993356 1.913772 2.345731 2.100253 1.953053 2.016619 2.245892 2.293020 2.634305 2.418440 2.566323 2.954063 2.814187 2.665294 2.808797 2.952997 2.979498 3.016376 2.960710 2.910073 3.051584 3.051246 2.654651 2.822594 3.028795 3.065163 2.685900 2.849163 2.658118 2.681098 2.655250 2.700320 2.676023 2.696360 2.749196 2.612768 2.807061 2.683050 2.865475 2.861552 2.727806 2.776842 2.772758 2.928686 2.825546 3.005867 5.139311 5.212782 57.417975 57.413361 57.414538 57.416114 57.411743 57.406237 57.403570 57.401087 57.385997 57.376292 57.373431 57.384879 57.390046 57.387958 105.843792 105.841136 6.914115469052D+02 PT2226.700S 2018-04-15T22:05:43.000+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 31 32 33 34 35 36 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.139213 -0.155017 -0.242031 -0.198170 -0.444866 -0.464066 -0.429186 -0.390788 -0.012959 0.107233 0.415920 -0.508444 -0.565269 -0.368065 -0.352377 -0.709019 0.255971 0.251923 0.212780 0.224995 0.215602 0.233809 0.203475 0.239150 0.208466 0.198485 0.269417 0.217857 0.223562 0.246150 0.203003 0.195447 0.202461 0.220872 0.213945 0.218948 0.00000 -9.93271 -9.92548 -9.92232 -9.91028 -9.90650 -9.89893 -9.89861 -9.89796 -9.89538 -9.89319 -9.88381 -0.96358 -0.95139 -0.78682 -0.75776 -0.71989 -0.69165 -0.68860 -0.65966 -0.62118 -0.58553 -0.57111 -0.54981 -0.52497 -0.51575 -0.50307 -0.45864 -0.44166 -0.43655 -0.41752 -0.41480 -0.39659 -0.38926 -0.38787 -0.37928 -0.37040 -0.36770 -0.36446 -0.35943 -0.34463 -0.33884 -0.33170 -0.32648 -0.32242 -0.31145 -0.30794 -0.30060 -0.29106 -0.28608 -0.28413 -0.27920 -0.26986 -0.25216 -0.21404 -0.20402 -0.13135 -0.05734 0.01754 0.07399 0.08257 0.09087 0.09109 0.10085 0.10476 0.10635 0.11189 0.12270 0.12770 0.13372 0.14241 0.14555 0.15353 0.15739 0.16057 0.16176 0.16743 0.17159 0.17451 0.17948 0.18168 0.18887 0.19439 0.19708 0.20121 0.20282 0.21196 0.21503 0.22312 0.23051 0.23763 0.25011 0.25374 0.26270 0.26939 0.27338 0.27836 0.28755 0.30082 0.30636 0.30831 0.31100 0.31975 0.32604 0.33553 0.34468 0.34644 0.35562 0.36071 0.38227 0.39164 0.39476 0.40436 0.41150 0.41953 0.42707 0.43544 0.44490 0.45337 0.46622 0.47610 0.48266 0.49019 0.49461 0.50969 0.51645 0.51917 0.53329 0.53932 0.55967 0.57025 0.60123 0.64230 0.65880 0.66932 0.69270 0.72691 0.73851 0.76549 0.79597 0.80929 0.82126 0.83671 0.85750 0.87417 0.88599 0.90737 0.92312 0.94435 0.96292 0.97997 0.98166 1.00789 1.01346 1.02308 1.02927 1.05027 1.06568 1.07175 1.08586 1.09299 1.11041 1.11633 1.12442 1.13941 1.15082 1.18642 1.19378 1.20940 1.22141 1.25222 1.27235 1.30908 1.32046 1.39506 1.41467 1.45922 1.46622 1.68786 1.72447 22.35567 22.49496 22.53000 22.54428 22.59919 22.60822 22.61700 22.63799 22.66033 22.66529 22.67185 22.67580 22.68376 22.71883 41.54047 41.56033 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13254 0.85912 0.97710 0.86845 1.30296 1.11244 0.94696 0.39281 0.24775 0.34605 1.13256 0.85911 0.97910 0.86533 1.29582 1.10707 0.95358 0.40753 0.25088 0.34785 1.17429 0.81400 0.71833 0.63335 0.85275 0.88806 0.89394 0.06100 0.05217 0.14300 1.17430 0.81399 0.71956 0.64391 0.91167 0.86233 0.85951 0.20569 -0.01718 0.02069 1.17428 0.81422 0.72121 0.65459 0.90236 0.87263 0.88692 0.18307 0.10678 0.12231 1.17431 0.81419 0.72238 0.64828 0.91048 0.89286 0.84845 0.18954 0.12942 0.12012 1.17428 0.81427 0.72207 0.63103 0.92096 0.88842 0.85015 0.21082 0.13959 0.06473 1.17430 0.81424 0.72302 0.62888 0.89198 0.85815 0.90514 0.16247 0.06535 0.16198 1.17464 0.81359 0.78681 0.43088 0.92951 0.86213 0.66226 0.07121 0.08594 0.18923 1.17463 0.81378 0.79129 0.36320 0.90339 0.87924 0.68069 0.06612 0.03120 0.17332 1.17451 0.81374 0.76369 0.43763 0.91873 0.90396 0.72242 -0.13879 -0.17367 0.18300 1.17444 0.81385 0.75499 0.61312 0.90611 0.94143 0.74808 0.15751 0.13051 0.22964 1.17425 0.81415 0.72074 0.70453 0.84938 0.93464 0.89643 0.07391 0.21885 0.15811 1.17433 0.81423 0.72706 0.61972 0.86542 0.92058 0.85975 0.07675 0.18651 0.11935 1.17431 0.81429 0.72473 0.61026 0.85569 0.91060 0.88448 0.08376 0.16915 0.11890 1.17426 0.81436 0.72468 0.68696 0.90925 0.91028 0.88096 0.21324 0.21668 0.16579 0.50773 0.23773 0.51142 0.23519 0.51371 0.28047 0.51049 0.25673 0.51331 0.27615 0.51355 0.25306 0.51481 0.28105 0.51347 0.25736 0.51414 0.27769 0.51315 0.29199 0.50973 0.22585 0.51230 0.27538 0.50799 0.26196 0.51231 0.25233 0.51364 0.28711 0.51416 0.29160 0.51362 0.28351 0.51106 0.27020 0.51084 0.27856 0.51055 0.27419 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 34 35 36 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.186205 -0.198842 -0.230908 -0.194478 -0.438377 -0.450031 -0.416313 -0.385524 -0.006200 0.123150 0.394778 -0.469685 -0.544997 -0.363705 -0.346155 -0.696454 0.254536 0.253397 0.205824 0.232781 0.210539 0.233397 0.204146 0.229179 0.208176 0.194852 0.264421 0.212321 0.230044 0.235365 0.199250 0.194238 0.202877 0.218742 0.210604 0.215258 0.00000 2.92241443e-01 -4.76580114e-01 -2.76037241e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7428 -1.2113 -0.0702 1.4227 -90.6502 -112.9858 -95.3432 11.0396 -1.0590 3.9290 9.0095 -13.3260 4.3165 11.0396 -1.0590 3.9290 -16.4452 -27.9962 12.5324 20.7139 -10.6265 9.1062 -13.4260 6.3954 2.5286 -0.9571 -3976.6877 -1483.3407 -655.0469 41.8420 28.6588 139.9780 -7.5157 28.4347 -38.9038 -937.0473 -788.4854 -332.2284 -9.9596 -0.1054 5.7739 0 -695.0132376 8.364E-9 2.662E-5 6.6983706,-9.9075897,3.2092191,8.2076726,-0.7873422,2.9210805 C01 [X(C14H20O2)] 0.2922414 -0.4765801 -0.0276037 @ -0.000004863 -0.000008325 0.000006588 0.000024168 -0.000031493 0.000014682 -0.000048380 0.000102895 -0.000069195 0.000006250 -0.000079267 0.000107412 -0.000008865 -0.000067982 -0.000007096 -0.000003784 -0.000006639 -0.000046323 -0.000005689 -0.000002013 0.000004561 0.000000797 0.000009232 -0.000010136 0.000013269 -0.000019755 0.000044458 -0.000065485 0.000088222 -0.000038952 0.000028679 0.000010058 -0.000053059 0.000016831 -0.000026032 0.000012513 0.000006609 0.000016702 0.000063435 0.000001796 -0.000033212 -0.000042712 0.000003781 0.000009306 0.000010530 0.000001685 0.000003700 0.000002940 0.000013276 -0.000019074 0.000002820 0.000000232 -0.000001050 -0.000009415 -0.000006622 0.000006766 -0.000011606 -0.000000748 0.000013226 -0.000007772 0.000007743 0.000002247 0.000000331 0.000001060 0.000002551 0.000005098 -0.000002208 0.000002404 -0.000014906 -0.000003778 -0.000000929 -0.000006224 0.000008363 0.000006820 -0.000009401 0.000000388 -0.000005713 -0.000002499 0.000010907 0.000008057 0.000017010 -0.000004721 -0.000000171 -0.000007187 -0.000006438 -0.000004840 -0.000001791 0.000010594 0.000006169 0.000009996 0.000003464 0.000014583 0.000008489 -0.000001278 -0.000001471 0.000008550 -0.000001087 -0.000003148 0.000008044 0.000008654 0.000001315 0.000007661 0.000000789 0.000009314 0.000000080 -0.000005388 -0.000002456 0.000003076 200.14859999999993 AuxInfo=1/0/N:16,15,14,8,7,13,6,5,12,11,4,3,10,9,2,1/CRV:9.3,10.3,13.3,14.3,15.1,16.1/rA:36O1O1CCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s4;s9;s10s11;s11;s13;s14;s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000286990 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,14,8,7,13,6,5,12,11,4,3,10,9,2,1/CRV:9.3,10.3,13.3,14.3,15.1,16.1/rA:36O1O1CCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s4;s9;s10s11;s11;s13;s14;s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19403.inp" -scrdir="/scratch/" chk=000286990-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 000286990 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 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 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 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| 0.000190 0.000050 0.084088 0.026328 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.494347e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1116.5789530500 200 464 200 60 60 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 36 36 36 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 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,15,14,8,7,13,6,5,12,11,4,3,10,9,2,1/CRV:9.3,10.3,13.3,14.3,15.1,16.1/rA:36O1O1CCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s4;s9;s10s11;s11;s13;s14;s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.470544 0.000000 2.457051 3.701156 0.000000 3.682854 2.447180 1.558067 0.000000 2.858913 4.975855 1.546715 2.572489 0.000000 4.070589 3.240859 2.576027 1.562512 2.994409 0.000000 3.360675 5.393305 2.567424 2.998777 1.546971 2.551045 0.000000 4.344850 4.628281 2.995877 2.561204 2.555044 1.545563 1.546154 0.000000 1.266799 4.213005 1.535281 2.561382 2.567186 3.211583 3.222689 3.825477 0.000000 4.201977 1.269642 2.561630 1.526814 3.932665 2.522746 4.402700 3.898778 2.947079 0.000000 2.406392 3.658103 2.599970 2.960635 3.940522 3.645293 4.477763 4.708456 1.506287 2.522183 0.000000 3.631556 2.394967 2.912502 2.571526 4.401070 3.375579 4.906774 4.724030 2.491920 1.483296 1.375917 0.000000 2.856893 4.930962 3.965566 4.460819 5.147458 4.978181 5.605659 5.981890 2.581190 3.920341 1.511930 2.536539 0.000000 3.287443 5.714643 4.753376 5.121104 5.697308 5.171536 5.752357 6.083921 3.318450 4.721840 2.546434 3.463978 1.559451 0.000000 4.436454 7.102027 6.184086 6.643195 7.078846 6.709508 7.152083 7.576842 4.689271 6.170364 3.918228 4.817753 2.574483 1.545173 0.000000 5.377533 8.088047 7.190837 7.555997 7.917092 7.326149 7.712568 8.083422 5.738853 7.185142 5.113575 5.948632 3.955590 2.567310 1.543926 0.000000 2.981005 3.809917 1.113840 2.164628 2.172778 3.511752 3.509803 3.956481 2.108857 2.817269 2.924266 3.136397 4.217272 5.288404 6.625030 7.786460 0.000000 4.570096 2.589059 2.183167 1.107400 2.846143 2.168149 3.385841 2.801296 3.495954 2.137908 3.954910 3.433359 5.466668 6.212929 7.725666 8.661914 2.435356 0.000000 3.896705 5.132242 2.169268 2.864921 1.108522 3.426188 2.182573 2.845760 3.491820 4.278041 4.755315 5.005110 6.051621 6.713529 8.113364 8.992927 2.417035 2.693057 0.000000 2.555595 5.844241 2.175371 3.519140 1.104836 3.981844 2.186132 3.510247 2.715881 4.726574 4.203973 4.932106 5.180630 5.739807 6.980281 7.836629 2.542345 3.856840 1.786276 0.000000 3.658134 3.611696 2.867456 2.199877 3.401823 1.109247 2.826293 2.180953 2.932771 2.753418 3.187770 3.121968 4.312756 4.252062 5.764659 6.278058 3.886169 3.089563 4.099146 4.202228 0.000000 5.119571 3.011418 3.521414 2.183578 3.996181 1.105678 3.516133 2.197268 4.185732 2.731592 4.360337 3.781890 5.674331 5.829613 7.349533 7.906939 4.323704 2.468158 4.251724 5.029830 1.783159 0.000000 4.152720 6.393954 3.517640 3.999348 2.182207 3.511583 1.106439 2.190027 4.206818 5.455564 5.535090 6.003610 6.605204 6.698794 8.034879 8.513288 4.330116 4.205133 2.487353 2.531673 3.835534 4.360526 0.000000 2.814513 5.693402 2.863237 3.417391 2.178366 2.832264 1.107411 2.183760 2.950466 4.600016 4.151742 4.793960 5.055394 4.972920 6.298475 6.746698 3.887275 4.074319 3.090743 2.479266 2.656336 3.845993 1.776900 0.000000 4.998602 5.351934 4.005969 3.519379 3.516054 2.181189 2.191528 1.106946 4.613560 4.698130 5.411220 5.442942 6.561475 6.414854 7.855283 8.157585 5.017187 3.804263 3.852218 4.352038 2.495888 2.534230 2.536499 2.507030 0.000000 5.133392 4.753546 3.392495 2.831006 2.836135 2.179880 2.184497 1.109543 4.530483 4.221925 5.423514 5.285188 6.796253 7.050835 8.563825 9.141122 4.144515 2.616850 2.677577 3.850134 3.093659 2.506128 2.506290 3.097889 1.780162 0.000000 4.549975 2.608397 4.000186 3.542263 5.498040 4.248337 5.968369 5.685400 3.501935 2.193233 2.154686 1.098305 2.776771 3.652591 4.804220 5.943203 4.125293 4.303757 6.074671 6.014298 3.931894 4.458916 7.070538 5.813015 6.331083 6.232564 0.000000 3.912037 4.950894 4.707216 5.008137 6.026249 5.627273 6.549781 6.784572 3.483994 4.152732 2.156510 2.672785 1.106561 2.186724 2.800706 4.239822 4.810514 5.947874 6.848637 6.120762 5.006677 6.180493 7.582628 6.067006 7.379446 7.541095 2.471898 0.000000 2.617319 5.709928 4.147249 4.974878 5.172761 5.603746 5.786512 6.416915 2.716787 4.634565 2.152520 3.351259 1.106247 2.170388 2.780102 4.215500 4.257063 5.924275 6.079822 4.975636 5.007697 6.416913 6.695685 5.223909 7.050183 7.206368 3.695614 1.794353 0.000000 2.687678 5.999818 4.439170 4.958344 5.117019 4.838414 5.016422 5.505972 3.014866 4.895125 2.770303 3.852144 2.184057 1.106022 2.180082 2.802367 5.113631 6.053287 6.190814 5.085909 3.894867 5.615291 5.878511 4.127599 5.770746 6.525101 4.300256 3.093174 2.505399 0.000000 3.958385 5.301112 4.975893 5.002510 5.982658 4.867414 5.877214 5.928343 3.727305 4.458096 2.785978 3.297183 2.192349 1.108765 2.183388 2.803312 5.597431 6.089233 6.954420 6.213702 3.889530 5.346364 6.866940 5.144587 6.161478 6.894555 3.329488 2.534796 3.088252 1.784446 0.000000 5.176845 7.117604 6.682553 7.023527 7.740420 7.208520 7.915747 8.229185 5.239044 6.321697 4.207971 4.891192 2.799170 2.181587 1.109299 2.183119 7.013994 8.073852 8.722571 7.701378 6.306260 7.752426 8.857684 7.138695 8.555990 9.169271 4.635462 2.568380 3.111185 3.094837 2.537091 0.000000 4.283383 7.644585 6.288838 6.985316 7.088604 7.180247 7.293432 7.922177 4.755443 6.630175 4.193759 5.275459 2.792115 2.176292 1.108664 2.181827 6.631620 8.040049 8.122692 6.822018 6.300444 7.930525 8.109855 6.438593 8.269989 8.886798 5.369554 3.120780 2.538848 2.524568 3.094220 1.777052 0.000000 6.275965 9.069084 8.185607 8.604127 8.912097 8.422405 8.751420 9.172719 6.700782 8.187085 6.050134 6.893262 4.770797 3.531435 2.201880 1.105375 8.722156 9.706883 9.990944 8.763687 7.380033 9.003266 9.526297 7.772216 9.246839 10.229967 6.811430 4.925594 4.900577 3.816709 3.819501 2.529088 2.529130 0.000000 5.851773 7.849516 7.386780 7.525098 8.169758 7.162211 7.849381 8.012275 6.029347 7.063410 5.282512 5.900166 4.284635 2.835395 2.199360 1.106319 8.046190 8.622999 9.220165 8.232140 6.084859 7.604896 8.687406 6.915000 8.002502 9.067462 5.794866 4.465673 4.787896 3.169823 2.618459 2.550221 3.108916 1.786880 0.000000 5.073674 8.332758 7.030599 7.489775 7.552238 7.135456 7.219741 7.697224 5.611546 7.342168 5.270177 6.223393 4.278052 2.830881 2.196973 1.106022 7.712468 8.591621 8.652180 7.411575 6.081045 7.789397 7.921384 6.187828 7.697465 8.782213 6.399274 4.803857 4.432679 2.613744 3.164800 3.108245 2.544319 1.786935 1.786498 0.000000 C14H20O2 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 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,15,14,8,7,13,6,5,12,11,4,3,10,9,2,1/CRV:9.3,10.3,13.3,14.3,15.1,16.1/rA:36O1O1CCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s4;s9;s10s11;s11;s13;s14;s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7509234 0.3137382 0.2670989 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= 9316 NPrTT= 46756 LenC2= 8537 LenP2D= 28130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.08D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 195 195 195 195 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.625730253294 -694.750192329484 -0.124462076190 -694.841675573210 -0.091483243726 -694.166000825278 0.675674747933 -694.958468128021 -0.792467302743 -695.004225143372 -0.045757015351 -695.013076514997 -0.008851371625 -695.013169602614 -0.000093087617 -695.013185397605 -0.000015794991 -695.013189992721 -0.000004595116 -695.013216876936 -0.000026884215 -695.013216978978 -0.000000102042 -695.013217049384 -0.000000070406 -695.013217269652 -0.000000220268 -695.013217288360 -0.000000018709 -695.013217288502 -0.000000000142 -695.013217288556 -0.000000000054 -695.013217288550 0.000000000006 -695.013217289 18 6.914115633770e+02 -3.850666752183e+03 1.347663018467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 402653184 MDV= 200496777 LenX= 200496777 LenY= 200456336 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085764. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 3.01D+02 9.68D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 7.06D+01 1.34D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 2.05D-01 3.86D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 7.90D-05 6.81D-04. 57 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 4.67D-09 5.24D-06. 4 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 3.11D-13 4.62D-08. 2 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 2.91D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 495 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.597 11.434 161.499 6.737 7.428 120.950 280.572 73.081 357.302 26.513 46.599 205.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2246.600S 2018-04-15T22:15:13.000+02:00 -18.76985 -18.75975 -10.00045 -9.99289 -9.94787 -9.93272 -9.92547 -9.92232 -9.91028 -9.90649 -9.89893 -9.89861 -9.89795 -9.89538 -9.89319 -9.88381 -0.96358 -0.95139 -0.78682 -0.75776 -0.71989 -0.69164 -0.68860 -0.65966 -0.62118 -0.58553 -0.57111 -0.54981 -0.52497 -0.51575 -0.50307 -0.45864 -0.44166 -0.43655 -0.41752 -0.41480 -0.39660 -0.38926 -0.38787 -0.37929 -0.37040 -0.36770 -0.36446 -0.35943 -0.34463 -0.33884 -0.33170 -0.32648 -0.32242 -0.31145 -0.30794 -0.30060 -0.29106 -0.28608 -0.28413 -0.27920 -0.26986 -0.25217 -0.21404 -0.20402 -0.13135 -0.05734 0.01754 0.07398 0.08257 0.09087 0.09108 0.10085 0.10476 0.10635 0.11189 0.12270 0.12770 0.13372 0.14241 0.14555 0.15353 0.15738 0.16057 0.16175 0.16743 0.17159 0.17451 0.17948 0.18168 0.18887 0.19439 0.19709 0.20121 0.20282 0.21196 0.21503 0.22312 0.23050 0.23763 0.25011 0.25374 0.26270 0.26938 0.27338 0.27835 0.28756 0.30082 0.30636 0.30832 0.31099 0.31975 0.32604 0.33552 0.34468 0.34643 0.35563 0.36071 0.38225 0.39161 0.39476 0.40439 0.41150 0.41952 0.42703 0.43544 0.44489 0.45336 0.46621 0.47610 0.48266 0.49020 0.49460 0.50969 0.51642 0.51917 0.53329 0.53933 0.55967 0.57026 0.60122 0.64230 0.65877 0.66932 0.69272 0.72693 0.73853 0.76550 0.79598 0.80929 0.82126 0.83672 0.85750 0.87416 0.88599 0.90737 0.92311 0.94435 0.96292 0.97997 0.98166 1.00789 1.01346 1.02308 1.02928 1.05027 1.06568 1.07175 1.08585 1.09299 1.11041 1.11633 1.12442 1.13941 1.15082 1.18641 1.19378 1.20939 1.22141 1.25221 1.27234 1.30908 1.32046 1.39506 1.41467 1.45921 1.46621 1.68785 1.72447 22.35566 22.49495 22.52999 22.54428 22.59919 22.60822 22.61699 22.63799 22.66033 22.66529 22.67185 22.67580 22.68376 22.71882 41.54047 41.56032 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 34 35 36 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.186223 -0.198845 -0.230264 -0.194906 -0.438728 -0.450123 -0.416189 -0.385430 -0.006328 0.123263 0.394723 -0.469676 -0.545031 -0.363708 -0.346166 -0.696463 0.254463 0.253481 0.205885 0.232806 0.210565 0.233414 0.204145 0.229162 0.208154 0.194838 0.264420 0.212351 0.230048 0.235370 0.199263 0.194239 0.202875 0.218745 0.210607 0.215265 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 16 O O C C C C C C C C C C C C C C -0.186223 -0.198845 0.024198 0.058575 -0.000037 -0.006143 0.017117 0.017562 -0.006328 0.123263 0.394723 -0.205256 -0.102632 0.070924 0.050948 -0.051846 0.00000 -3.01316170e-01 -4.71563210e-01 -1.07959306e-02 1.78597192e+02 1.14335328e+01 1.61498845e+02 6.73719976e+00 7.42819210e+00 1.20950216e+02 -16.2410 -7.5113 -0.0009 -0.0006 -0.0005 8.8589 31.4193 39.1569 60.4224 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3473 39.0912 60.4083 80.4697 91.5084 118.7266 140.9656 164.7199 220.2865 224.3028 233.0721 265.0860 293.2424 307.6801 315.2270 350.7450 399.5750 421.1564 449.0358 461.2731 500.4897 562.1153 587.8619 643.6075 680.7259 726.7563 739.4529 774.4222 783.6651 801.5586 832.5540 864.1496 887.0662 896.2191 899.8978 911.1384 929.2904 940.2086 980.1031 1002.0954 1023.7900 1055.3880 1060.6961 1064.3775 1087.3964 1101.8305 1106.4255 1111.8439 1144.5283 1185.3354 1196.3493 1208.7693 1218.6112 1224.8111 1255.8641 1267.4213 1271.5990 1273.6335 1281.1889 1288.9966 1293.4078 1314.0691 1325.2163 1327.7278 1336.2448 1342.8438 1345.1573 1350.7133 1363.3757 1389.5810 1453.3325 1457.4807 1465.7904 1467.6153 1467.7618 1476.0294 1477.1527 1477.4424 1486.8572 1571.2799 1578.8013 1613.7225 2937.2553 2967.4384 2970.5708 2974.4412 2975.0601 2979.1715 2985.8955 2988.7353 2993.3831 3010.9313 3013.7699 3034.3131 3041.8856 3046.0031 3053.0194 3060.6846 3064.5829 3073.1163 3075.2647 3119.7763 4.2254 3.7977 1.6903 4.2676 4.1598 2.5448 3.2595 3.4487 2.3616 1.4767 2.5007 2.7281 2.8365 3.0733 4.0413 2.2602 3.9090 5.0325 2.9087 5.9593 3.0436 2.9196 3.5586 4.1838 4.3992 1.9080 1.3857 2.9591 1.6665 1.4261 2.6579 2.2239 1.9382 2.2859 2.3039 1.5941 1.4850 1.5691 2.6575 3.1417 2.6510 2.0608 1.6207 2.6527 1.5989 1.8099 1.7215 1.3493 2.4277 1.4609 1.8280 1.5144 1.5421 1.4539 1.3355 1.4163 1.4955 1.9323 1.4664 1.0746 1.2738 1.3540 1.4674 1.4011 1.3710 1.5401 1.5248 1.4685 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