Gaussian 09 GINC-KIMIK2030 CBGUSER 000278970 EM64L-G09RevD.01 23-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 244.15809999999988 0 1 AuxInfo=1/0/N:18,19,14,15,8,9,16,17,12,7,13,6,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)(18,19)/CRV:9.3,10.3,13.3,14.3,16.1,17.1/rA:45OOO1O1CCC3CCC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s3s5;s2s4s5;s7;s12;s13;s13;s1;s2;s16;s17;s6;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21473.inp" -scrdir="/scratch/" chk=000278970.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 000278970 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 16 16 16 16 12 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0 0 0 1 1 1 1 1 1 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 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 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 16 11 17 10 11 6 7 10 11 8 9 20 12 21 22 23 24 25 26 27 13 28 14 15 29 30 31 32 33 34 35 18 36 37 19 38 39 40 41 42 43 44 45 1.3767 1.4646 1.3705 1.4672 1.2063 1.2076 1.5694 1.517 1.5332 1.5365 1.5285 1.5298 1.1222 1.3348 1.0951 1.095 1.0991 1.0981 1.0972 1.096 1.0966 1.5099 1.0936 1.5343 1.5343 1.1207 1.0952 1.0953 1.0965 1.0958 1.0954 1.0954 1.514 1.1048 1.105 1.5131 1.1049 1.1039 1.0964 1.0971 1.1013 1.095 1.1002 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 10 11 6 6 6 7 7 10 5 5 5 8 8 9 5 5 12 6 6 6 22 22 23 6 6 6 25 25 26 1 1 3 2 2 4 7 7 13 12 12 12 14 14 15 13 13 13 30 30 31 13 13 13 33 33 34 1 1 1 18 18 36 2 2 2 19 19 38 16 16 16 40 40 41 17 17 17 43 43 44 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 7 10 11 10 11 11 8 9 20 9 20 20 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 3 5 5 4 5 5 13 28 28 14 15 29 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.6596 117.8115 109.9324 112.3963 109.8127 106.9878 108.5615 109.0433 111.9125 110.4778 106.087 111.0611 108.2185 108.8921 123.3248 114.2481 122.4238 111.1536 112.28 111.2513 107.3332 107.3764 107.1958 111.8213 110.9247 112.344 107.2773 107.146 107.0447 121.8337 109.8017 128.2465 122.2765 110.3815 127.3117 123.0248 121.9634 115.0108 109.4643 109.628 109.9814 111.3145 108.2008 108.226 111.934 111.1333 111.1387 107.4045 107.4576 107.5573 111.2135 111.0828 111.896 107.598 107.4995 107.3368 109.8488 108.5541 100.7058 112.6219 113.3545 111.0182 109.2102 100.558 108.598 113.4204 113.0604 111.1588 111.4713 111.7664 111.0417 107.8096 107.3735 107.1541 111.8554 111.4455 111.1114 107.7787 107.9575 106.4502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 10 17 17 11 11 11 7 7 7 10 10 10 11 11 11 6 6 10 10 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 9 9 9 20 20 20 5 5 5 8 8 8 20 20 20 5 5 21 21 7 7 7 28 28 28 12 12 12 15 15 15 29 29 29 12 12 12 14 14 14 29 29 29 1 1 1 36 36 36 37 37 37 2 2 2 38 38 38 39 39 39 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 16 16 16 11 11 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 5 18 36 37 4 5 19 38 39 8 9 20 8 9 20 8 9 20 12 21 12 21 12 21 1 3 1 3 1 3 2 4 2 4 2 4 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 13 28 13 28 14 15 29 14 15 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 -2.4311 -178.7863 -78.1175 45.4229 162.0695 8.9252 -172.9429 76.5777 -163.8775 -47.1261 -172.4497 63.2386 -54.6278 -53.3992 -177.7109 64.4227 68.173 -56.1387 -174.0051 69.8284 -109.5223 -52.486 128.1633 -170.0328 10.6165 -32.7151 151.2282 88.0447 -88.012 -154.7251 29.2182 -72.3595 105.6545 167.4273 -14.5587 51.199 -130.787 -176.0538 -55.8043 64.3376 -52.0682 68.1813 -171.6768 67.4055 -172.345 -52.2031 -54.1512 -173.8608 66.374 -178.9495 61.3408 -58.4244 61.9801 -57.7295 -177.4947 -179.5365 0.8427 -0.2379 -179.8586 -116.8427 120.7901 1.9083 62.8022 -59.5649 -178.4468 -62.406 177.504 57.7555 58.9482 -61.1418 179.1096 177.7448 57.6548 -62.0938 -57.9512 -177.7673 62.2894 -179.2098 60.9741 -58.9691 62.0087 -57.8074 -177.7507 -174.1028 -53.3756 66.2204 64.7714 -174.5014 -54.9054 -62.3257 58.4014 177.9975 164.4249 -74.8438 43.698 53.1781 173.9094 -67.5488 -74.5511 46.1803 164.722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12623 LenP2D= 39712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.43D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00271 0.00309 0.00310 0.00335 0.00392 0.00496 0.00579 0.00585 0.00761 0.00821 0.00836 0.01053 0.01592 0.01607 0.01978 0.02075 0.02926 0.03332 0.04039 0.04442 0.04732 0.04783 0.05067 0.05106 0.05130 0.05187 0.05419 0.05446 0.05460 0.05471 0.05520 0.05547 0.05567 0.05586 0.05639 0.05660 0.05700 0.05748 0.05763 0.05798 0.05854 0.06566 0.06918 0.08284 0.11576 0.11643 0.13722 0.13781 0.14423 0.15626 0.15865 0.15986 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16024 0.16037 0.16059 0.16070 0.16388 0.16893 0.17852 0.17869 0.18840 0.19237 0.21583 0.22076 0.22096 0.23144 0.24913 0.24996 0.25233 0.25861 0.26446 0.26863 0.27743 0.28880 0.29063 0.29447 0.29618 0.30134 0.30760 0.30996 0.31325 0.31370 0.31511 0.31877 0.33089 0.33140 0.33172 0.33202 0.33315 0.33492 0.33564 0.33642 0.33959 0.34020 0.34047 0.34071 0.34092 0.34105 0.34133 0.34150 0.34171 0.34192 0.34197 0.34210 0.34215 0.34244 0.34273 0.34459 0.35281 0.36334 0.38072 0.49771 0.51512 0.59259 0.84319 1.01253 RFO step: Lambda=-4.00727891D-08. 1 2 0.00133188 0.00000098 0.00000060 0.00000011 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 R38 R39 R40 R41 R42 R43 R44 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 A73 A74 A75 A76 A77 A78 A79 A80 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 2.63879 2.83037 2.62076 2.83155 2.36439 2.36640 3.00490 2.91676 2.91896 2.92612 2.92084 2.92384 2.09095 2.56263 2.07422 2.09081 2.08358 2.08465 2.08600 2.08878 2.09032 2.86877 2.08324 2.93439 2.93268 2.09519 2.09221 2.09044 2.08735 2.08784 2.09015 2.09210 2.89307 2.08640 2.08236 2.89271 2.08211 2.08683 2.09007 2.08604 2.08367 2.09007 2.08298 2.08413 2.02784 2.03577 1.92333 1.98074 1.93345 1.85158 1.88665 1.88404 2.01057 1.92889 1.81582 1.92913 1.88025 1.89192 2.18137 1.99715 2.10466 1.90298 1.94854 1.94913 1.88947 1.88299 1.88871 1.95094 1.91642 1.94290 1.88824 1.88589 1.87704 2.14725 1.94483 2.18783 2.14976 1.94280 2.18999 2.17050 2.09345 2.01910 1.92723 1.93032 1.89232 1.93062 1.88981 1.89231 1.93306 1.93154 1.93921 1.88171 1.88516 1.89128 1.94098 1.93255 1.93200 1.89020 1.88478 1.88136 1.93415 1.89209 1.80607 1.94262 1.95735 1.92613 1.92519 1.80393 1.89506 1.95914 1.94862 1.92577 1.91331 1.93765 1.93255 1.88787 1.88839 1.90285 1.91311 1.93432 1.93223 1.89207 1.89725 1.89398 0.01030 -3.04846 -1.50248 0.63424 2.67947 0.12123 -3.05675 1.43940 -2.74611 -0.70105 -2.96995 1.11147 -0.91600 -0.89642 -3.09818 1.15754 1.22621 -0.97555 -3.00302 1.08475 -2.05914 -1.06613 2.07317 -3.08324 0.05606 -0.63187 2.59487 1.48244 -1.57400 -2.78187 0.44488 -1.20123 1.90296 2.97305 -0.20595 0.97729 -2.20171 3.03293 -1.16342 0.95377 -1.04861 1.03822 -3.12777 1.01555 3.10238 -1.06361 -0.92112 -3.01684 1.18975 3.11543 1.01970 -1.05689 1.05841 -1.03732 -3.11391 -3.13841 0.02120 0.00561 -3.11796 -2.01912 2.12124 0.04865 1.10515 -1.03767 -3.11027 -1.06218 3.13508 1.03310 1.08046 -1.00546 -3.10744 -3.13148 1.06578 -1.03620 -1.03553 -3.13800 1.05973 3.10681 1.00434 -1.08111 1.03708 -1.06539 3.13234 -3.06567 -0.98092 1.13531 1.11048 -3.08796 -0.97172 -1.05698 1.02776 -3.13919 3.03458 -1.16086 0.94172 1.03305 3.12079 -1.05981 -1.13988 0.94786 3.05045 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00017 0.00020 0.00043 0.00043 0.00045 0.00017 0.00017 0.00019 -0.00054 -0.00057 -0.00068 -0.00071 -0.00042 -0.00045 -0.00048 -0.00019 -0.00032 -0.00003 -0.00044 -0.00015 0.00013 -0.00020 0.00007 -0.00026 0.00003 -0.00030 0.00047 0.00048 0.00050 0.00041 0.00042 0.00044 0.00039 0.00040 0.00042 -0.00011 -0.00007 -0.00005 -0.00010 -0.00006 -0.00004 -0.00008 -0.00004 -0.00002 -0.00030 -0.00013 -0.00027 -0.00010 0.00170 0.00175 0.00158 0.00154 0.00159 0.00142 0.00004 0.00006 0.00001 0.00011 0.00013 0.00008 0.00015 0.00017 0.00012 -0.00009 -0.00010 -0.00009 0.00001 0.00000 0.00002 0.00003 0.00002 0.00003 0.00006 0.00002 0.00006 0.00006 0.00001 0.00005 0.00002 -0.00003 0.00001 0.00050 0.00045 0.00052 0.00058 0.00053 0.00060 0.00051 0.00046 0.00053 -0.00005 -0.00006 0.00010 -0.00006 0.00001 -0.00004 -0.00022 0.00004 0.00004 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00010 -0.00009 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00008 -0.00013 0.00004 0.00004 0.00023 0.00024 -0.00022 -0.00035 0.00002 -0.00006 0.00006 0.00005 -0.00002 -0.00005 0.00008 -0.00005 -0.00003 0.00000 -0.00003 -0.00009 0.00004 0.00002 0.00006 -0.00004 -0.00002 0.00000 -0.00001 0.00006 0.00001 -0.00004 0.00004 -0.00001 -0.00001 -0.00004 0.00004 -0.00003 -0.00002 0.00004 -0.00018 0.00018 0.00001 -0.00006 -0.00002 0.00008 -0.00008 -0.00002 0.00001 0.00001 0.00002 0.00006 0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00012 0.00000 -0.00006 0.00000 -0.00002 -0.00004 0.00011 -0.00007 0.00000 0.00001 -0.00001 -0.00003 -0.00010 -0.00001 0.00002 -0.00001 0.00004 0.00005 -0.00015 0.00001 0.00006 0.00002 0.00003 0.00004 -0.00016 0.00007 0.00068 0.00076 0.00068 0.00021 0.00012 -0.00069 -0.00067 -0.00075 0.00002 -0.00001 0.00004 0.00038 0.00035 0.00040 0.00012 0.00009 0.00014 -0.00019 -0.00008 -0.00041 -0.00031 -0.00002 0.00008 -0.00007 0.00016 0.00017 0.00040 -0.00013 0.00010 0.00024 0.00014 0.00019 0.00010 0.00019 0.00010 0.00086 0.00090 0.00089 0.00084 0.00087 0.00086 0.00080 0.00083 0.00082 -0.00018 -0.00013 -0.00013 -0.00019 -0.00015 -0.00014 -0.00016 -0.00012 -0.00012 -0.00030 -0.00001 -0.00041 -0.00012 0.00219 0.00227 0.00206 0.00191 0.00199 0.00179 0.00012 0.00017 0.00010 0.00017 0.00023 0.00016 0.00022 0.00027 0.00020 -0.00010 -0.00009 -0.00007 0.00005 0.00005 0.00007 0.00007 0.00007 0.00009 0.00011 0.00004 0.00011 0.00004 -0.00004 0.00003 0.00011 0.00003 0.00010 0.00052 0.00045 0.00054 0.00053 0.00046 0.00056 0.00058 0.00051 0.00061 2.63874 2.83031 2.62086 2.83149 2.36440 2.36636 3.00468 2.91680 2.91900 2.92612 2.92087 2.92385 2.09098 2.56263 2.07423 2.09079 2.08356 2.08466 2.08600 2.08875 2.09032 2.86877 2.08323 2.93449 2.93259 2.09520 2.09219 2.09044 2.08732 2.08784 2.09013 2.09209 2.89308 2.08641 2.08237 2.89269 2.08212 2.08684 2.09007 2.08603 2.08364 2.09007 2.08295 2.08411 2.02776 2.03564 1.92337 1.98078 1.93368 1.85183 1.88643 1.88369 2.01059 1.92883 1.81587 1.92918 1.88023 1.89188 2.18145 1.99710 2.10464 1.90298 1.94851 1.94904 1.88951 1.88301 1.88877 1.95091 1.91640 1.94290 1.88824 1.88595 1.87705 2.14720 1.94487 2.18781 2.14975 1.94277 2.19003 2.17048 2.09343 2.01914 1.92705 1.93049 1.89233 1.93056 1.88979 1.89238 1.93299 1.93152 1.93922 1.88172 1.88519 1.89135 1.94102 1.93255 1.93200 1.89018 1.88478 1.88134 1.93427 1.89209 1.80602 1.94261 1.95733 1.92609 1.92531 1.80386 1.89506 1.95915 1.94861 1.92573 1.91321 1.93764 1.93257 1.88787 1.88843 1.90290 1.91296 1.93433 1.93229 1.89209 1.89728 1.89401 0.01014 -3.04840 -1.50180 0.63500 2.68016 0.12144 -3.05663 1.43871 -2.74678 -0.70180 -2.96993 1.11146 -0.91596 -0.89604 -3.09783 1.15794 1.22633 -0.97546 -3.00288 1.08456 -2.05922 -1.06654 2.07286 -3.08326 0.05614 -0.63194 2.59504 1.48261 -1.57360 -2.78200 0.44498 -1.20099 1.90310 2.97324 -0.20585 0.97748 -2.20161 3.03379 -1.16252 0.95466 -1.04778 1.03909 -3.12691 1.01634 3.10322 -1.06279 -0.92130 -3.01698 1.18962 3.11524 1.01956 -1.05703 1.05824 -1.03744 -3.11403 -3.13870 0.02119 0.00521 -3.11808 -2.01693 2.12351 0.05071 1.10706 -1.03568 -3.10848 -1.06207 3.13524 1.03320 1.08064 -1.00524 -3.10729 -3.13126 1.06605 -1.03600 -1.03562 -3.13809 1.05966 3.10686 1.00439 -1.08104 1.03715 -1.06532 3.13243 -3.06555 -0.98088 1.13542 1.11052 -3.08800 -0.97169 -1.05688 1.02779 -3.13909 3.03510 -1.16042 0.94226 1.03358 3.12125 -1.05925 -1.13930 0.94838 3.05105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.006060 0.001332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.161118e-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 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 16 11 17 10 11 6 7 10 11 8 9 20 12 21 22 23 24 25 26 27 13 28 14 15 29 30 31 32 33 34 35 18 36 37 19 38 39 40 41 42 43 44 45 1.3964 1.4978 1.3868 1.4984 1.2512 1.2522 1.5901 1.5435 1.5446 1.5484 1.5456 1.5472 1.1065 1.3561 1.0976 1.1064 1.1026 1.1031 1.1039 1.1053 1.1062 1.5181 1.1024 1.5528 1.5519 1.1087 1.1071 1.1062 1.1046 1.1048 1.1061 1.1071 1.5309 1.1041 1.1019 1.5308 1.1018 1.1043 1.106 1.1039 1.1026 1.106 1.1023 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 A79 A80 10 11 6 6 6 7 7 10 5 5 5 8 8 9 5 5 12 6 6 6 22 22 23 6 6 6 25 25 26 1 1 3 2 2 4 7 7 13 12 12 12 14 14 15 13 13 13 30 30 31 13 13 13 33 33 34 1 1 1 18 18 36 2 2 2 19 19 38 16 16 16 40 40 41 17 17 17 43 43 44 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 7 10 11 10 11 11 8 9 20 9 20 20 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 3 5 5 4 5 5 13 28 28 14 15 29 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.1865 116.6408 110.1987 113.4883 110.7786 106.0878 108.0971 107.9474 115.1973 110.5173 104.0386 110.5311 107.7306 108.3993 124.9835 114.428 120.5884 109.0325 111.6431 111.6771 108.2584 107.8871 108.2153 111.7809 109.803 111.3199 108.1884 108.0535 107.5467 123.0282 111.4305 125.3532 123.1719 111.3143 125.4774 124.3608 119.946 115.6859 110.4223 110.5989 108.422 110.6166 108.2782 108.4211 110.7564 110.6692 111.1085 107.8141 108.0119 108.3626 111.21 110.7268 110.6955 108.3007 107.99 107.7941 110.8184 108.4088 103.4804 111.3037 112.1479 110.3589 110.3054 103.3576 108.5789 112.2507 111.6479 110.3382 109.6244 111.019 110.7269 108.1671 108.1966 109.0255 109.6134 110.8281 110.7087 108.4077 108.7045 108.5169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 10 10 10 17 17 11 11 11 7 7 7 10 10 10 11 11 11 6 6 10 10 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 9 9 9 20 20 20 5 5 5 8 8 8 20 20 20 5 5 21 21 7 7 7 28 28 28 12 12 12 15 15 15 29 29 29 12 12 12 14 14 14 29 29 29 1 1 1 36 36 36 37 37 37 2 2 2 38 38 38 39 39 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 10 10 16 16 16 11 11 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 244.15809999999988 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0.23524 0.10786 0.50883 0.25063 0.51035 0.19360 0.51528 0.27917 0.50940 0.23575 0.51495 0.24591 0.51424 0.23952 0.51435 0.26604 0.51524 0.25755 0.51680 0.21991 0.51235 0.27668 0.51504 0.27884 0.51525 0.26600 0.51377 0.25175 0.51457 0.25747 0.51516 0.26485 0.51496 0.27721 0.51118 0.25987 0.51570 0.26750 0.51572 0.26957 0.51177 0.25891 0.51067 0.26678 0.51153 0.26293 0.50827 0.23120 0.51170 0.26915 0.50949 0.23867 0.50660 0.24364 0.0870 -2.0468 1.3309 2.4430 -104.3536 -112.1285 -119.0232 -2.4394 -1.9169 -0.1510 7.4815 -0.2934 -7.1881 -2.4394 -1.9169 -0.1510 -53.0394 -45.3549 -16.4288 -1.3759 24.7116 -18.2488 -3.3574 12.3751 -4.8010 -0.2585 -3953.6855 -2048.7200 -1328.7665 -30.2180 129.3219 51.2716 13.2007 138.4047 -10.4208 -1024.9716 -922.1772 -590.9990 -24.3733 32.7667 5.8404 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 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:18,19,14,15,8,9,16,17,12,7,13,6,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)(18,19)/CRV:9.3,10.3,13.3,14.3,16.1,17.1/rA:45OOO1O1CCC3CCC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s3s5;s2s4s5;s7;s12;s13;s13;s1;s2;s16;s17;s6;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.985144 0.000000 2.328071 2.958706 0.000000 4.788638 2.322049 3.716525 0.000000 2.431463 2.425308 2.487548 2.493293 0.000000 2.825913 3.055925 3.759583 3.507234 1.590124 0.000000 3.116395 3.737637 3.243542 2.802060 1.543482 2.570151 0.000000 3.151991 3.010477 4.083145 4.346642 2.647681 1.545640 3.972536 0.000000 4.325842 3.643794 5.005233 3.471794 2.578182 1.547227 3.072619 2.541723 0.000000 1.396390 2.845758 1.251180 3.540657 1.544649 2.621511 2.467715 3.112870 3.969936 0.000000 3.722233 1.386848 2.834891 1.252244 1.548435 2.583238 2.502953 3.241889 3.005799 2.501524 0.000000 3.160870 4.950281 3.922495 4.150494 2.573213 3.185815 1.356088 4.590491 3.759230 3.065889 3.810098 0.000000 4.558300 6.275556 5.161682 5.071854 3.991972 4.598169 2.543107 6.057354 4.881280 4.477461 5.024315 1.518090 0.000000 4.868854 7.108984 5.371064 6.059255 4.892656 5.687159 3.572867 7.018669 6.233666 4.921642 5.948205 2.522089 1.552813 0.000000 5.404230 7.267245 6.430066 6.111801 4.923408 5.072524 3.615329 6.519262 5.106284 5.563753 6.042556 2.524038 1.551909 2.552785 0.000000 1.497766 5.026201 2.755175 5.993730 3.820417 4.297959 4.389230 4.376007 5.815346 2.457461 4.943253 4.264236 5.464677 5.373361 6.357514 0.000000 5.415573 1.498391 4.018000 2.763024 3.820635 4.460421 4.946001 4.316526 4.758914 4.209681 2.456032 6.239402 7.450678 8.272806 8.495745 6.329933 0.000000 2.493391 5.145871 3.324577 6.624619 4.590249 4.865193 5.513137 4.436961 6.407791 3.230881 5.463805 5.597479 6.898916 6.892628 7.754817 1.530947 6.313014 0.000000 5.787132 2.486024 3.872015 3.325220 4.479404 5.478538 5.417900 5.440538 5.963602 4.492615 3.187725 6.670008 7.778259 8.362950 9.012232 6.438649 1.530757 6.425650 0.000000 2.547965 4.045114 4.083587 4.354904 2.146252 1.106484 2.660028 2.157541 2.167707 2.838888 3.481980 2.764225 4.133449 5.153682 4.422901 3.968945 5.495192 4.716506 6.405877 0.000000 4.115067 3.895420 3.742926 2.297792 2.233469 3.333104 1.097632 4.713799 3.458335 3.242318 2.523941 2.135100 2.788550 3.848491 3.923775 5.324989 4.843356 6.414503 5.225890 3.613521 0.000000 3.888458 4.037535 5.131959 5.254557 3.581935 2.174509 4.730729 1.106409 2.771216 4.100253 4.237338 5.173863 6.570055 7.593744 6.791751 5.047242 5.250094 5.047828 6.462785 2.464841 5.496947 0.000000 3.902057 2.426865 4.262689 4.048349 2.977438 2.204947 4.408895 1.102584 2.804726 3.525809 3.009641 5.264585 6.713898 7.713623 7.273322 5.066285 3.498335 4.972477 4.760898 3.091991 4.953609 1.790037 0.000000 2.551422 3.238669 3.631312 4.836676 2.886451 2.205803 4.251455 1.103150 3.514200 2.759468 3.619824 4.748816 6.257232 7.002477 6.826282 3.526513 4.574001 3.385679 5.472839 2.521231 5.096031 1.786291 1.786909 0.000000 4.652902 4.222831 5.263065 3.419271 2.782559 2.209051 2.679389 3.515234 1.103863 4.256660 3.260577 3.254879 4.120792 5.577522 4.272207 6.142535 5.287213 6.951103 6.354151 2.532939 2.887411 3.781325 3.831773 4.381106 0.000000 4.903744 4.518252 5.897726 4.551059 3.538143 2.185054 4.020004 2.769562 1.105333 4.792525 4.054654 4.476296 5.529688 6.900165 5.479124 6.351107 5.602536 6.854884 6.895769 2.496108 4.477668 2.538699 3.125612 3.786358 1.789410 0.000000 4.920506 3.186760 5.164570 3.037291 2.902057 2.204989 3.579287 2.810337 1.106152 4.312275 2.729001 4.525185 5.631064 6.973449 5.992321 6.379855 4.034383 6.832957 5.353116 3.100143 3.721091 3.150460 2.621374 3.831101 1.788547 1.783973 0.000000 2.565682 5.206572 3.955380 4.865714 2.808519 3.092642 2.132319 4.302814 3.949358 2.963225 4.273704 1.102405 2.229495 2.871680 2.844584 3.584109 6.611741 4.927873 7.088811 2.365293 3.112215 4.779967 5.145892 4.300038 3.667427 4.490874 4.838720 0.000000 5.212424 6.240478 5.402869 4.673845 4.178367 4.936158 2.635234 6.444209 4.993059 4.849123 4.899342 2.144216 1.108727 2.172655 2.173739 6.187450 7.252990 7.574409 7.530951 4.691501 2.416287 7.021657 6.952311 6.748033 4.117126 5.739908 5.576561 3.112492 0.000000 4.583801 7.401962 5.466429 6.661630 5.118811 5.748800 4.003656 6.956995 6.464239 4.943191 6.357167 2.790423 2.203533 1.107149 2.823744 4.903276 8.669163 6.430174 8.797226 5.054758 4.524913 7.456137 7.761084 6.823028 5.927911 7.026293 7.299977 2.694629 3.101194 0.000000 5.972690 8.091226 6.412809 6.855195 5.901844 6.669764 4.499401 8.048370 7.075726 6.006244 6.876844 3.486523 2.201719 1.106213 2.787306 6.440421 9.197716 7.965719 9.255141 6.130394 4.610192 8.588599 8.733631 8.078204 6.316979 7.710581 7.806956 3.886680 2.524665 1.788535 0.000000 4.709581 6.740521 4.774509 5.720973 4.734319 5.790832 3.514373 7.049126 6.455394 4.569986 5.633054 2.781405 2.206066 1.104577 3.521184 5.085920 7.811965 6.571837 7.720299 5.408282 3.689382 7.756427 7.648712 6.952011 5.877114 7.243248 7.075077 3.218115 2.519349 1.789459 1.792670 0.000000 5.624754 7.026454 6.653251 5.818443 4.791100 4.712619 3.590589 6.173841 4.444989 5.697438 5.805189 2.786739 2.206747 3.522391 1.104837 6.759924 8.214546 8.055039 8.888132 4.154508 3.825435 6.355486 6.871034 6.646567 3.535338 4.722445 5.315550 3.178482 2.522723 3.845077 3.800836 4.380554 0.000000 6.418334 8.231763 7.326700 6.902774 5.927848 6.151855 4.533873 7.614870 6.101609 6.545195 6.959612 3.488163 2.201538 2.787375 1.106059 7.284927 9.400303 8.725345 9.849017 5.527349 4.674361 7.885105 8.345774 7.925209 5.195766 6.464264 6.941100 3.866398 2.526672 3.158052 2.564154 3.800474 1.792056 0.000000 5.166357 7.558137 6.542411 6.710037 5.147934 5.117533 4.041675 6.433057 5.342228 5.602707 6.447406 2.790895 2.201918 2.822881 1.107093 5.998272 8.888366 7.375839 9.436509 4.277178 4.590286 6.605644 7.306489 6.634306 4.671224 5.580849 6.332965 2.663239 3.101300 2.642360 3.158137 3.843099 1.789376 1.788138 0.000000 2.122903 5.167854 2.433555 5.920481 4.035954 4.863831 4.411324 5.109510 6.321546 2.572439 5.000251 4.326249 5.376980 5.073575 6.465917 1.104076 6.352608 2.188831 6.215258 4.629662 5.207856 5.900063 5.683391 4.331764 6.532717 6.990662 6.815641 3.844429 6.005012 4.699834 6.103265 4.584126 6.971595 7.306475 6.221491 0.000000 2.055978 5.940183 3.746792 6.751452 4.440667 4.713798 4.784676 4.881452 6.179813 3.277693 5.736086 4.348577 5.398875 5.193975 6.097611 1.101936 7.306321 2.197739 7.486179 4.134992 5.785852 5.374632 5.719509 4.081590 6.434235 6.595948 6.888248 3.479011 6.265490 4.523935 6.208387 5.076089 6.579594 6.984618 5.569230 1.811014 0.000000 5.810970 2.054743 4.624028 3.754095 4.466196 4.817043 5.752480 4.316683 5.136189 4.761027 3.282992 6.994856 8.290770 9.130836 9.258803 6.659813 1.101803 6.404393 2.198744 5.861021 5.771044 5.138276 3.350765 4.535415 5.833733 5.823502 4.374815 7.244222 8.172422 9.443804 10.093887 8.706608 8.937753 10.210895 9.570691 6.800905 7.638017 0.000000 6.042376 2.125807 4.747887 2.455018 4.098603 4.665601 5.015612 4.728691 4.607583 4.812869 2.600086 6.357974 7.449471 8.401664 8.423345 7.097748 1.104303 7.221616 2.193148 5.735550 4.723166 5.575830 3.898755 5.197139 5.017758 5.454090 3.733341 6.862576 7.120489 8.901670 9.254704 7.999147 8.040476 9.275295 8.921715 7.120640 8.017392 1.810864 0.000000 3.446974 6.155702 4.127790 7.613589 5.626232 5.950211 6.446127 5.523715 7.495854 4.202845 6.485567 6.426681 7.626180 7.428542 8.487725 2.168973 7.245396 1.106018 7.214914 5.737559 7.334611 6.083080 6.050233 4.457606 8.008811 7.927944 7.936658 5.720056 8.339995 6.879464 8.458879 7.066504 8.881823 9.406250 8.047406 2.549029 2.540499 7.317926 8.192416 0.000000 2.732127 5.304325 4.012592 6.910845 4.756733 4.662200 5.784416 3.999577 6.166638 3.638968 5.691320 5.845812 7.206113 7.358813 7.883344 2.185105 6.522094 1.103885 6.864167 4.462463 6.748523 4.407254 4.611084 2.915835 6.816938 6.448010 6.629330 5.081516 7.929255 6.849842 8.437976 7.179108 8.079808 8.900703 7.428251 3.107464 2.550103 6.486993 7.395706 1.789742 0.000000 2.797325 4.474999 2.855830 6.137717 4.411784 4.846172 5.496264 4.318729 6.341219 3.047909 4.989001 5.834152 7.187999 7.262856 8.168526 2.180472 5.486547 1.102630 5.499414 4.945868 6.278538 5.073474 4.618328 3.303502 6.936464 6.882639 6.593005 5.339109 7.727503 6.950583 8.347356 6.829131 8.405142 9.149484 7.922050 2.513640 3.109665 5.536031 6.463172 1.789060 1.796644 0.000000 6.877656 3.440594 4.945460 4.151108 5.542416 6.471954 6.451746 6.357189 6.838127 5.595782 4.179073 7.726903 8.790816 9.382583 10.022676 7.489829 2.168662 7.386075 1.106015 7.438558 6.175832 7.331355 5.575121 6.423139 7.236084 7.736060 6.119627 8.178286 8.476171 9.855490 10.241039 8.714997 9.864412 10.833838 10.486427 7.248309 8.550941 2.532939 2.564938 8.130114 7.811831 6.409031 0.000000 5.729781 2.801565 3.682780 2.858175 4.284912 5.503973 4.934749 5.762916 5.942540 4.357615 3.005368 6.175590 7.134746 7.663285 8.440154 6.407179 2.181305 6.636559 1.102263 6.362955 4.588776 6.819408 5.222140 5.830217 6.144912 6.962073 5.408600 6.720741 6.791473 8.192603 8.489712 6.970623 8.372032 9.200856 8.947041 6.053784 7.414419 3.110803 2.512016 7.415539 7.173066 5.797211 1.791142 0.000000 5.393639 2.700034 3.413190 3.978047 4.559080 5.571263 5.598699 5.382353 6.314818 4.204503 3.548906 6.740712 7.920267 8.359286 9.190165 5.823172 2.180257 5.654548 1.102874 6.406514 5.584568 6.425895 4.795439 5.192717 6.775015 7.214318 5.837533 7.019506 7.803587 8.679119 9.301937 7.672562 9.161151 10.059012 9.507848 5.571824 6.908147 2.557589 3.105945 6.355437 6.159989 4.662684 1.794978 1.789821 0.000000 0.4100525 0.2572511 0.2140765 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= 236 236 236 236 236 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12538 LenP2D= 39243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.57D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -886.380016275624 -886.381843506644 -0.001827231019 -886.725734087612 -0.343890580968 -886.614211737026 0.111522350586 -886.883814458570 -0.269602721544 -886.918319817303 -0.034505358734 -886.919146642444 -0.000826825140 -886.919421662081 -0.000275019637 -886.919431944738 -0.000010282657 -886.919562122846 -0.000130178108 -886.919561843364 0.000000279482 -886.919562728599 -0.000000885235 -886.919562918439 -0.000000189840 -886.919562947140 -0.000000028701 -886.919562947884 -0.000000000744 -886.919562948017 -0.000000000133 -886.919562948036 -0.000000000019 -886.919562947990 0.000000000046 -886.919562948 18 8.835379606313e+02 -5.304962862809e+03 1.917154437061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.42276579e-02 -8.05269233e-01 5.23634050e-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 37 38 39 40 41 42 43 44 45 8 8 8 8 6 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 1 1 1 1 1 1 0.011465818 0.003430227 0.014681056 0.000404260 -0.015326375 0.005417133 -0.035663635 -0.005726907 -0.059233697 0.011169619 0.063365215 -0.024338007 -0.002191781 0.000978242 -0.001428773 0.004334542 -0.006611439 0.005537584 -0.013630931 0.007992183 -0.000594563 -0.007218487 -0.005498628 0.005858388 0.003922686 0.005128518 0.001573367 0.024383344 0.012513746 0.045138732 -0.001115255 -0.050878979 0.017687138 0.019344702 0.002161090 -0.005372900 -0.001858138 0.005901841 -0.001106052 0.000779443 0.000796660 -0.006050432 0.003734884 0.003668184 0.001841055 0.009923085 -0.004343981 -0.000263792 -0.006959781 -0.001193468 0.008367200 -0.010599462 -0.002679465 -0.001223721 0.001341880 -0.000434370 -0.012081832 -0.007685913 0.005983253 -0.003185965 0.002433142 0.001029561 -0.001868114 0.003107440 0.000391629 0.007451587 0.000013621 0.001595189 0.000537934 -0.000098247 -0.002580193 -0.000380875 0.003993652 0.001991609 -0.002356534 0.000782498 -0.002044299 0.005865931 -0.005843061 0.002497281 -0.000936914 -0.001893373 -0.004081948 0.001878608 -0.001264275 -0.007024018 0.002912239 0.001178098 -0.006963583 0.003621883 0.006508916 0.002806179 -0.002615136 -0.004332423 0.000190487 -0.003520629 -0.002059969 0.003501237 0.004777914 0.006196063 0.002588042 -0.003059133 0.000473598 -0.007541569 0.001554899 -0.000602045 -0.002792955 -0.000169282 -0.002608204 -0.005714234 -0.004295032 -0.003986921 0.005121930 -0.003405784 -0.002850710 0.000993039 -0.000825235 0.001309220 -0.005812929 -0.001737701 0.001899038 -0.000157784 0.005155767 0.000159944 0.000809623 -0.002053129 -0.006551638 0.002414560 -0.000211711 0.001230704 0.002482339 0.000305431 -0.001075950 -0.002924739 0.002151096 0.063365215 0.011659510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -886.936007023961 -886.936021089608 -0.000014065646 -886.936020969993 0.000000119614 -886.936021139670 -0.000000169677 -886.936021162861 -0.000000023190 -886.936021165893 -0.000000003032 -886.936021166280 -0.000000000387 -886.936021166278 0.000000000001 -886.936021166276 0.000000000002 -886.936021166 9 8.824853652536e+02 -5.245407074492e+03 1.888106299556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804651 -18.801689 -18.758334 -18.757260 -10.028495 -10.026495 -9.957714 -9.953253 -9.943500 -9.911734 -9.904912 -9.898876 -9.896713 -9.895097 -9.886103 -9.881642 -9.880945 -9.878089 -9.872688 -1.009190 -1.002522 -0.928764 -0.926962 -0.765213 -0.728832 -0.701071 -0.695784 -0.681249 -0.640552 -0.610301 -0.609533 -0.596967 -0.580194 -0.531445 -0.524300 -0.514213 -0.493688 -0.478316 -0.461184 -0.431679 -0.425264 -0.418572 -0.410580 -0.403657 -0.400864 -0.396460 -0.384187 -0.380720 -0.375659 -0.369917 -0.358775 -0.352749 -0.348433 -0.343089 -0.337973 -0.336465 -0.335570 -0.333872 -0.329121 -0.322759 -0.314664 -0.303647 -0.297936 -0.295677 -0.294376 -0.289936 -0.283320 -0.274833 -0.273812 -0.256698 -0.249265 -0.231830 -0.225791 -0.209885 -0.048692 -0.046707 -0.014643 0.050151 0.054478 0.082881 0.084885 0.092477 0.100132 0.104613 0.112172 0.115515 0.116165 0.120125 0.125612 0.129700 0.136934 0.143381 0.147807 0.153207 0.154606 0.158131 0.160784 0.166215 0.170364 0.171014 0.174674 0.178347 0.181208 0.187665 0.188166 0.191361 0.192614 0.193784 0.196432 0.200578 0.206194 0.211103 0.218008 0.219454 0.222804 0.224924 0.237841 0.248444 0.256333 0.259020 0.268710 0.271298 0.272204 0.276856 0.280752 0.283102 0.294084 0.301786 0.310483 0.315231 0.322381 0.325216 0.327560 0.336158 0.343168 0.349185 0.354579 0.364529 0.367873 0.379234 0.382915 0.392557 0.398482 0.404743 0.422064 0.427208 0.436540 0.447163 0.449305 0.460492 0.467233 0.479549 0.500658 0.510547 0.520434 0.527414 0.531081 0.552667 0.561655 0.569129 0.573430 0.594811 0.610148 0.629449 0.654412 0.681540 0.715980 0.748700 0.762471 0.766779 0.792373 0.813115 0.823532 0.843412 0.853691 0.860025 0.867340 0.881464 0.890480 0.909298 0.914364 0.929590 0.950761 0.954631 0.975193 0.979571 0.997397 1.012066 1.039231 1.044659 1.056412 1.063590 1.067650 1.076884 1.081164 1.083922 1.087597 1.094323 1.113188 1.117005 1.130619 1.133162 1.137732 1.150050 1.155597 1.170720 1.175002 1.183103 1.216573 1.245391 1.270733 1.286362 1.290904 1.331559 1.358566 1.374907 1.423717 1.450181 1.483561 1.701936 1.728129 1.803354 1.829303 22.384135 22.475488 22.494656 22.502192 22.516957 22.560239 22.585624 22.613514 22.621509 22.628925 22.665020 22.677231 22.692944 22.719159 22.771541 41.518534 41.533165 41.582258 41.590325 29.115400 29.115033 29.116561 29.116516 15.956169 15.955847 15.959629 15.959571 15.955922 15.959344 15.959156 15.953999 15.955266 15.956784 15.956732 15.957284 15.957335 15.956321 15.956224 2.449127 2.515279 2.809881 2.819115 1.457179 1.391961 1.527030 1.524578 1.458783 1.569645 1.350543 1.375896 1.612247 1.568776 1.447580 1.354896 1.607599 1.424093 1.515810 1.334426 1.394620 1.354881 1.401428 1.325113 1.546513 1.517402 1.618153 1.257934 1.421566 1.342808 1.287102 1.052324 1.273128 1.396650 1.163501 1.401177 1.260953 1.344186 1.001618 1.203554 1.267898 1.429176 1.341573 1.369292 1.358457 1.311326 1.586647 1.212102 1.586386 1.540899 2.260951 2.353900 2.122537 2.395645 1.607744 2.132866 2.335796 1.633983 2.176067 2.119961 1.203786 1.133710 1.105470 1.109415 1.201452 1.099544 1.061106 1.113393 1.210181 1.118905 1.483225 1.257585 1.369761 1.316776 1.340442 1.077322 1.287452 1.191366 1.051589 1.035711 1.076776 1.107988 1.231197 1.213097 1.157800 1.240717 1.228654 1.163329 1.230592 1.239212 1.356369 1.399681 1.836997 1.687528 1.387405 1.567111 1.557966 1.326108 1.410990 1.302534 1.351938 1.590532 1.388509 1.569494 1.509353 1.483894 1.759370 1.605075 1.710752 1.499561 1.588077 1.927362 1.624670 1.419936 1.469993 1.406943 1.376426 1.722142 2.166402 1.569379 1.779645 2.037918 1.953191 2.237650 2.342878 2.053828 2.524800 2.375976 2.320296 2.280205 2.083167 2.424313 2.410498 2.299136 2.268545 2.686901 1.768464 2.184661 2.048046 2.034637 1.848282 1.954413 2.214016 2.133436 1.941559 2.640877 2.197537 2.477093 2.477509 2.410746 2.536981 2.671657 2.736657 2.750647 2.727989 2.844153 2.821948 2.757842 2.785500 3.007077 2.775637 2.881444 2.925084 2.872505 3.145502 2.841157 2.927206 2.969658 2.994605 2.751501 2.718467 2.647111 2.862176 2.738131 2.663495 2.645612 2.603487 2.568573 2.687721 2.645016 2.767702 2.923416 2.697536 2.748350 2.723089 2.662477 2.647671 2.749542 2.714301 2.731595 2.632052 2.992382 3.008808 2.839823 2.884877 2.852235 3.136442 2.965824 3.219530 3.123946 5.072257 5.075471 5.464385 5.443829 57.400476 57.405072 57.405173 57.405321 57.402025 57.407903 57.399987 57.380812 57.380896 57.396889 57.392150 57.384554 57.384740 57.403550 57.402176 105.848619 105.847303 105.838629 105.837087 8.824853652536D+02 PT5385.500S 2018-03-23T07:22:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O C 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 H H H H H H -0.279517 -0.271742 -0.182533 -0.202408 0.079307 -0.074238 -0.321212 -0.759099 -0.751636 0.184360 0.166958 -0.146932 -0.163497 -0.707287 -0.709859 -0.261134 -0.264785 -0.685235 -0.687249 0.240540 0.296048 0.205544 0.254855 0.239141 0.246241 0.219612 0.227214 0.263287 0.210967 0.206122 0.218755 0.234486 0.227964 0.219985 0.207832 0.228955 0.216799 0.214712 0.229321 0.222542 0.225540 0.260532 0.219141 0.251841 0.249761 0.00000 -10.02650 -9.95771 -9.95325 -9.94350 -9.91173 -9.90491 -9.89888 -9.89671 -9.89510 -9.88610 -9.88164 -9.88094 -9.87809 -9.87269 -1.00919 -1.00252 -0.92876 -0.92696 -0.76521 -0.72883 -0.70107 -0.69578 -0.68125 -0.64055 -0.61030 -0.60953 -0.59697 -0.58019 -0.53144 -0.52430 -0.51421 -0.49369 -0.47832 -0.46118 -0.43168 -0.42526 -0.41857 -0.41058 -0.40366 -0.40086 -0.39646 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-0.09542 0.00175 0.15053 0.07327 -0.04652 0.05889 -0.07058 0.02285 -0.03685 -0.20835 0.14288 0.13562 0.17142 0.06315 0.06388 0.18042 -0.25449 0.20602 -0.44991 0.51359 -0.94979 0.19394 -0.22014 -0.27558 -0.17758 -0.00009 0.10279 -0.58700 -0.48602 -0.00896 -0.40635 -1.09067 -0.76006 0.16596 0.12459 0.78459 0.10405 0.39166 -0.12814 0.34005 -0.04725 -1.20396 0.59946 -0.47610 -0.14829 -0.69050 0.14086 -0.26510 0.38760 -0.44118 -0.19480 -0.05816 0.10503 0.25465 0.16433 0.15425 -0.10751 0.11574 0.07309 -0.03825 0.04375 -0.01546 0.03925 -0.05056 -0.16256 0.13603 -0.00079 0.02873 0.02861 -0.11584 0.00392 0.01350 0.01640 0.00745 -0.12966 0.00686 -0.00583 -0.00066 0.00205 0.01369 -0.00242 0.00270 -0.00397 0.01020 -0.00990 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13240 0.85926 0.94749 0.91410 1.22033 0.98625 1.20839 0.42833 0.17512 0.41214 1.13240 0.85924 0.94889 0.91258 0.97593 1.21118 1.22888 0.14618 0.40512 0.44865 1.13252 0.85914 0.97529 0.85551 1.04509 1.29498 1.03988 0.32956 0.42811 0.25993 1.13252 0.85915 0.97399 0.86345 1.30380 1.05171 1.02429 0.44270 0.23969 0.34790 1.17433 0.81369 0.71981 0.66953 0.86935 0.84160 0.88864 0.02127 -0.04601 -0.01934 1.17439 0.81406 0.72673 0.58429 0.90872 0.88405 0.79749 0.11808 0.02699 0.04951 1.17443 0.81389 0.74971 0.53506 0.87623 0.89492 0.81677 0.02698 0.19437 0.22187 1.17423 0.81427 0.72247 0.71355 0.89502 0.91603 0.90060 0.17245 0.22384 0.18886 1.17424 0.81427 0.72233 0.71655 0.92495 0.87202 0.91235 0.23522 0.14271 0.20788 1.17466 0.81378 0.80063 0.29108 0.75180 0.85740 0.81440 0.13239 0.03842 0.11702 1.17464 0.81378 0.79940 0.29290 0.83663 0.85284 0.73896 0.04299 0.09606 0.16140 1.17446 0.81399 0.75441 0.49882 0.90986 0.88304 0.78681 0.00373 0.12742 0.18519 1.17433 0.81412 0.72514 0.59173 0.86069 0.89561 0.85950 0.06392 0.12424 0.05848 1.17428 0.81433 0.72664 0.68946 0.91340 0.89223 0.88946 0.22760 0.18009 0.18374 1.17428 0.81433 0.72651 0.68978 0.88601 0.91742 0.89223 0.18113 0.22837 0.18281 1.17445 0.81419 0.75090 0.60705 0.93929 0.69996 0.93286 0.13329 0.05481 0.15490 1.17445 0.81417 0.75126 0.61084 0.75471 0.90281 0.91319 0.09376 0.14637 0.10557 1.17423 0.81439 0.72763 0.67688 0.88586 0.90953 0.92316 0.15585 0.19064 0.20806 1.17422 0.81439 0.72797 0.67596 0.92565 0.93351 0.86063 0.20823 0.21845 0.11932 0.51577 0.25172 0.50794 0.20693 0.51065 0.28790 0.50941 0.25572 0.51211 0.25336 0.51069 0.24700 0.51069 0.27731 0.51117 0.26758 0.51362 0.24124 0.51646 0.26832 0.51039 0.28654 0.51081 0.27520 0.51065 0.25871 0.51096 0.26398 0.51081 0.27438 0.51043 0.28516 0.51019 0.25325 0.51628 0.26347 0.51630 0.26521 0.51067 0.25619 0.50700 0.27550 0.50874 0.26709 0.50801 0.23768 0.50733 0.28267 0.50823 0.23893 0.50755 0.25469 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 37 38 39 40 41 42 43 44 45 O O O O C 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 H H H H H H -0.283808 -0.269044 -0.220015 -0.239197 0.067137 -0.084299 -0.304237 -0.721330 -0.722517 0.208423 0.190407 -0.137722 -0.167752 -0.691234 -0.692871 -0.261684 -0.267114 -0.666237 -0.658334 0.232508 0.285129 0.201451 0.234868 0.234536 0.242309 0.212007 0.221249 0.245141 0.215220 0.203068 0.213989 0.230643 0.225062 0.214814 0.204408 0.236558 0.220247 0.218485 0.233142 0.217497 0.224173 0.254319 0.210003 0.252844 0.237760 0.00000 8.23468371e-02 -8.33631244e-01 5.82917448e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2093 -2.1189 1.4816 2.5940 -103.6705 -111.0653 -118.9747 -3.6152 -2.3994 0.8564 7.5664 0.1715 -7.7379 -3.6152 -2.3994 0.8564 -52.7028 -51.3035 -11.3280 -4.5317 31.2762 -17.1527 -0.4763 10.3672 -5.8374 -0.9935 -4101.9896 -2149.1490 -1324.8429 -38.4383 102.5654 58.3590 4.3670 112.3136 -38.8353 -1068.3195 -957.9517 -614.2819 -37.1503 26.9717 12.4013 0 -886.9360212 3.118E-9 1.099E-5 5.6254179,0.1275032,-5.7529212,-2.6877851,-1.7839316,0.6366813 C01 [X(C15H26O4)] 0.0823468 -0.8336312 0.5829174 @ 0.000011336 0.000008337 -0.000007305 -0.000020335 -0.000014259 0.000015870 0.000005929 -0.000004277 -0.000008924 0.000003783 -0.000012427 0.000004590 0.000000828 -0.000015577 0.000020244 0.000002227 -0.000014887 -0.000013611 -0.000000734 0.000018714 -0.000013151 -0.000015194 0.000001821 0.000005467 -0.000001550 0.000015533 -0.000005067 -0.000043793 0.000000846 0.000041713 0.000015230 0.000008902 -0.000040730 0.000025085 -0.000010042 -0.000009899 -0.000000363 0.000029043 0.000037756 0.000001039 -0.000019932 -0.000025453 0.000000725 -0.000005228 -0.000019148 -0.000009314 0.000007175 0.000005999 0.000010325 0.000000322 -0.000013944 -0.000015166 0.000004901 0.000007334 0.000016519 -0.000010920 -0.000012377 -0.000002119 0.000003866 0.000002391 -0.000002052 -0.000000889 -0.000003273 0.000002081 0.000006398 -0.000001216 0.000003070 0.000006180 -0.000006165 0.000006029 -0.000003950 0.000000215 0.000004227 0.000002179 -0.000004942 -0.000002430 0.000003970 -0.000006286 -0.000004416 0.000002858 -0.000001920 -0.000003258 0.000011420 0.000009844 -0.000000653 -0.000000868 0.000000134 -0.000000849 -0.000000351 0.000007051 0.000000902 -0.000000923 0.000004899 0.000000793 -0.000003082 0.000005642 0.000000595 0.000002550 0.000000260 -0.000002556 -0.000000241 -0.000000151 -0.000000516 0.000002394 0.000002069 0.000000724 -0.000001039 0.000002417 0.000001196 0.000003720 0.000009913 0.000003312 -0.000007950 -0.000000272 0.000000668 -0.000000435 -0.000005015 0.000007080 -0.000004018 0.000006643 0.000003496 -0.000000890 0.000003969 0.000006395 -0.000002332 0.000004017 -0.000004071 0.000000297 0.000001227 -0.000000970 -0.000005897 -0.000000369 -0.000003257 -0.000001010 -0.000000449 244.15809999999988 AuxInfo=1/0/N:18,19,14,15,8,9,16,17,12,7,13,6,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)(18,19)/CRV:9.3,10.3,13.3,14.3,16.1,17.1/rA:45OOO1O1CCC3CCC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s3s5;s2s4s5;s7;s12;s13;s13;s1;s2;s16;s17;s6;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000278970 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:18,19,14,15,8,9,16,17,12,7,13,6,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)(18,19)/CRV:9.3,10.3,13.3,14.3,16.1,17.1/rA:45OOO1O1CCC3CCC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s3s5;s2s4s5;s7;s12;s13;s13;s1;s2;s16;s17;s6;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22318.inp" -scrdir="/scratch/" chk=000278970-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 000278970 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 16 16 16 16 12 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0 0 0 1 1 1 1 1 1 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 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| 0.000201 0.000058 0.090616 0.025784 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.831853e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1587.8793791048 242 560 242 74 74 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 45 45 45 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 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:18,19,14,15,8,9,16,17,12,7,13,6,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)(18,19)/CRV:9.3,10.3,13.3,14.3,16.1,17.1/rA:45OOO1O1CCC3CCC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s3s5;s2s4s5;s7;s12;s13;s13;s1;s2;s16;s17;s6;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.985144 0.000000 2.328071 2.958707 0.000000 4.788638 2.322049 3.716525 0.000000 2.431462 2.425307 2.487548 2.493293 0.000000 2.825914 3.055924 3.759584 3.507235 1.590124 0.000000 3.116395 3.737637 3.243542 2.802060 1.543483 2.570152 0.000000 3.151991 3.010476 4.083145 4.346642 2.647680 1.545640 3.972537 0.000000 4.325842 3.643793 5.005233 3.471794 2.578181 1.547227 3.072619 2.541724 0.000000 1.396390 2.845759 1.251180 3.540657 1.544649 2.621511 2.467716 3.112870 3.969937 0.000000 3.722234 1.386847 2.834891 1.252244 1.548435 2.583238 2.502953 3.241889 3.005799 2.501525 0.000000 3.160871 4.950281 3.922495 4.150494 2.573214 3.185816 1.356088 4.590492 3.759230 3.065889 3.810098 0.000000 4.558300 6.275556 5.161682 5.071854 3.991973 4.598169 2.543108 6.057354 4.881279 4.477462 5.024315 1.518089 0.000000 4.868853 7.108984 5.371064 6.059255 4.892656 5.687159 3.572867 7.018669 6.233666 4.921642 5.948205 2.522089 1.552814 0.000000 5.404229 7.267245 6.430067 6.111802 4.923409 5.072524 3.615329 6.519262 5.106283 5.563753 6.042557 2.524038 1.551909 2.552785 0.000000 1.497766 5.026200 2.755175 5.993729 3.820417 4.297959 4.389229 4.376006 5.815345 2.457460 4.943253 4.264236 5.464677 5.373361 6.357514 0.000000 5.415573 1.498391 4.018000 2.763024 3.820634 4.460420 4.946001 4.316526 4.758914 4.209681 2.456031 6.239402 7.450678 8.272806 8.495746 6.329932 0.000000 2.493391 5.145872 3.324578 6.624620 4.590249 4.865194 5.513137 4.436961 6.407792 3.230881 5.463806 5.597479 6.898916 6.892628 7.754817 1.530947 6.313014 0.000000 5.787132 2.486024 3.872015 3.325220 4.479403 5.478538 5.417899 5.440538 5.963602 4.492615 3.187725 6.670008 7.778259 8.362950 9.012232 6.438649 1.530757 6.425651 0.000000 2.547965 4.045114 4.083586 4.354904 2.146252 1.106484 2.660028 2.157541 2.167706 2.838888 3.481980 2.764226 4.133448 5.153682 4.422901 3.968945 5.495191 4.716506 6.405876 0.000000 4.115067 3.895420 3.742926 2.297792 2.233470 3.333104 1.097632 4.713800 3.458335 3.242318 2.523941 2.135100 2.788550 3.848491 3.923775 5.324988 4.843356 6.414503 5.225890 3.613520 0.000000 3.888458 4.037534 5.131960 5.254557 3.581934 2.174509 4.730729 1.106409 2.771216 4.100253 4.237338 5.173864 6.570055 7.593744 6.791751 5.047242 5.250094 5.047829 6.462785 2.464841 5.496946 0.000000 3.902057 2.426864 4.262689 4.048349 2.977437 2.204947 4.408895 1.102584 2.804727 3.525809 3.009641 5.264586 6.713898 7.713623 7.273322 5.066285 3.498334 4.972478 4.760897 3.091991 4.953609 1.790037 0.000000 2.551422 3.238669 3.631313 4.836677 2.886450 2.205803 4.251456 1.103149 3.514200 2.759468 3.619825 4.748816 6.257232 7.002477 6.826282 3.526513 4.574001 3.385679 5.472840 2.521230 5.096031 1.786291 1.786909 0.000000 4.652901 4.222830 5.263065 3.419271 2.782559 2.209050 2.679389 3.515235 1.103862 4.256660 3.260577 3.254880 4.120792 5.577522 4.272208 6.142535 5.287213 6.951103 6.354151 2.532938 2.887411 3.781324 3.831773 4.381105 0.000000 4.903743 4.518251 5.897726 4.551059 3.538143 2.185053 4.020004 2.769563 1.105334 4.792525 4.054654 4.476297 5.529688 6.900165 5.479123 6.351106 5.602536 6.854884 6.895770 2.496108 4.477668 2.538699 3.125613 3.786358 1.789409 0.000000 4.920506 3.186759 5.164570 3.037291 2.902057 2.204988 3.579287 2.810338 1.106152 4.312275 2.729001 4.525186 5.631064 6.973449 5.992321 6.379855 4.034383 6.832957 5.353116 3.100143 3.721091 3.150460 2.621374 3.831101 1.788546 1.783973 0.000000 2.565681 5.206571 3.955379 4.865713 2.808518 3.092642 2.132319 4.302814 3.949357 2.963225 4.273704 1.102405 2.229496 2.871680 2.844584 3.584109 6.611740 4.927873 7.088810 2.365293 3.112214 4.779967 5.145892 4.300037 3.667426 4.490874 4.838720 0.000000 5.212424 6.240478 5.402869 4.673845 4.178368 4.936158 2.635234 6.444209 4.993059 4.849124 4.899342 2.144216 1.108727 2.172656 2.173739 6.187449 7.252990 7.574409 7.530951 4.691501 2.416287 7.021657 6.952311 6.748033 4.117126 5.739908 5.576560 3.112492 0.000000 4.583800 7.401961 5.466428 6.661629 5.118811 5.748800 4.003655 6.956995 6.464238 4.943191 6.357167 2.790422 2.203533 1.107148 2.823743 4.903276 8.669162 6.430174 8.797225 5.054758 4.524912 7.456137 7.761084 6.823028 5.927911 7.026292 7.299977 2.694629 3.101193 0.000000 5.972689 8.091226 6.412809 6.855195 5.901845 6.669764 4.499401 8.048370 7.075726 6.006245 6.876844 3.486522 2.201719 1.106214 2.787306 6.440421 9.197716 7.965719 9.255141 6.130394 4.610192 8.588599 8.733631 8.078204 6.316980 7.710581 7.806956 3.886680 2.524666 1.788535 0.000000 4.709581 6.740521 4.774508 5.720973 4.734319 5.790832 3.514373 7.049126 6.455393 4.569986 5.633054 2.781404 2.206066 1.104576 3.521184 5.085920 7.811964 6.571837 7.720299 5.408281 3.689381 7.756426 7.648712 6.952011 5.877114 7.243247 7.075076 3.218115 2.519349 1.789459 1.792670 0.000000 5.624755 7.026454 6.653252 5.818444 4.791101 4.712619 3.590589 6.173842 4.444988 5.697439 5.805190 2.786739 2.206747 3.522391 1.104838 6.759925 8.214547 8.055040 8.888132 4.154509 3.825435 6.355486 6.871035 6.646568 3.535339 4.722445 5.315550 3.178482 2.522723 3.845077 3.800836 4.380554 0.000000 6.418334 8.231763 7.326700 6.902774 5.927848 6.151855 4.533874 7.614871 6.101609 6.545196 6.959612 3.488163 2.201538 2.787376 1.106059 7.284927 9.400303 8.725345 9.849017 5.527349 4.674361 7.885105 8.345774 7.925209 5.195767 6.464264 6.941101 3.866398 2.526672 3.158052 2.564153 3.800474 1.792056 0.000000 5.166356 7.558136 6.542410 6.710036 5.147934 5.117533 4.041675 6.433057 5.342227 5.602707 6.447406 2.790894 2.201917 2.822881 1.107093 5.998271 8.888366 7.375839 9.436509 4.277178 4.590286 6.605644 7.306489 6.634306 4.671225 5.580848 6.332965 2.663239 3.101300 2.642360 3.158136 3.843099 1.789377 1.788137 0.000000 2.122903 5.167854 2.433555 5.920481 4.035954 4.863831 4.411324 5.109509 6.321546 2.572439 5.000251 4.326250 5.376981 5.073575 6.465917 1.104076 6.352608 2.188830 6.215258 4.629662 5.207856 5.900063 5.683391 4.331763 6.532716 6.990662 6.815641 3.844429 6.005013 4.699835 6.103265 4.584126 6.971595 7.306475 6.221491 0.000000 2.055978 5.940183 3.746793 6.751452 4.440667 4.713799 4.784676 4.881451 6.179813 3.277693 5.736086 4.348577 5.398875 5.193975 6.097611 1.101937 7.306321 2.197739 7.486180 4.134992 5.785851 5.374633 5.719509 4.081590 6.434235 6.595948 6.888248 3.479011 6.265490 4.523934 6.208386 5.076088 6.579594 6.984618 5.569229 1.811014 0.000000 5.810970 2.054743 4.624028 3.754095 4.466196 4.817043 5.752480 4.316683 5.136189 4.761027 3.282992 6.994856 8.290769 9.130836 9.258803 6.659812 1.101803 6.404394 2.198744 5.861021 5.771043 5.138275 3.350764 4.535416 5.833732 5.823502 4.374815 7.244221 8.172422 9.443803 10.093887 8.706607 8.937754 10.210895 9.570691 6.800904 7.638017 0.000000 6.042376 2.125806 4.747886 2.455017 4.098602 4.665601 5.015612 4.728691 4.607583 4.812869 2.600085 6.357974 7.449470 8.401663 8.423345 7.097747 1.104303 7.221617 2.193147 5.735550 4.723166 5.575830 3.898755 5.197140 5.017757 5.454090 3.733342 6.862575 7.120488 8.901669 9.254704 7.999146 8.040476 9.275296 8.921714 7.120640 8.017392 1.810864 0.000000 3.446975 6.155702 4.127790 7.613589 5.626232 5.950212 6.446128 5.523714 7.495854 4.202845 6.485568 6.426682 7.626181 7.428543 8.487726 2.168973 7.245396 1.106017 7.214914 5.737559 7.334611 6.083080 6.050233 4.457606 8.008811 7.927944 7.936659 5.720056 8.339996 6.879464 8.458880 7.066505 8.881824 9.406251 8.047407 2.549029 2.540500 7.317925 8.192416 0.000000 2.732127 5.304326 4.012593 6.910845 4.756733 4.662200 5.784416 3.999577 6.166638 3.638968 5.691321 5.845813 7.206114 7.358813 7.883344 2.185105 6.522095 1.103885 6.864168 4.462464 6.748523 4.407255 4.611084 2.915835 6.816938 6.448010 6.629331 5.081516 7.929255 6.849842 8.437976 7.179108 8.079808 8.900703 7.428251 3.107464 2.550103 6.486993 7.395706 1.789741 0.000000 2.797326 4.474999 2.855830 6.137717 4.411783 4.846172 5.496264 4.318728 6.341219 3.047908 4.989001 5.834152 7.187999 7.262856 8.168525 2.180472 5.486547 1.102631 5.499414 4.945868 6.278537 5.073474 4.618328 3.303502 6.936463 6.882638 6.593005 5.339109 7.727503 6.950582 8.347356 6.829131 8.405143 9.149484 7.922050 2.513640 3.109666 5.536030 6.463171 1.789060 1.796644 0.000000 6.877657 3.440595 4.945460 4.151109 5.542416 6.471955 6.451746 6.357189 6.838127 5.595783 4.179073 7.726904 8.790817 9.382584 10.022677 7.489828 2.168663 7.386076 1.106015 7.438558 6.175833 7.331355 5.575122 6.423140 7.236085 7.736061 6.119628 8.178286 8.476171 9.855490 10.241039 8.714997 9.864413 10.833838 10.486427 7.248310 8.550941 2.532939 2.564938 8.130114 7.811833 6.409031 0.000000 5.729782 2.801566 3.682779 2.858175 4.284912 5.503973 4.934749 5.762915 5.942540 4.357615 3.005367 6.175590 7.134746 7.663285 8.440155 6.407178 2.181304 6.636560 1.102262 6.362955 4.588776 6.819407 5.222139 5.830217 6.144912 6.962073 5.408600 6.720740 6.791473 8.192603 8.489713 6.970623 8.372032 9.200856 8.947041 6.053784 7.414419 3.110803 2.512016 7.415539 7.173066 5.797211 1.791142 0.000000 5.393638 2.700035 3.413190 3.978047 4.559080 5.571263 5.598698 5.382352 6.314818 4.204502 3.548905 6.740712 7.920267 8.359286 9.190165 5.823171 2.180257 5.654548 1.102874 6.406513 5.584568 6.425894 4.795438 5.192717 6.775014 7.214318 5.837533 7.019505 7.803587 8.679118 9.301937 7.672561 9.161151 10.059012 9.507848 5.571824 6.908147 2.557588 3.105945 6.355436 6.159989 4.662683 1.794978 1.789821 0.000000 C15H26O4 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 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:18,19,14,15,8,9,16,17,12,7,13,6,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)(18,19)/CRV:9.3,10.3,13.3,14.3,16.1,17.1/rA:45OOO1O1CCC3CCC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s3s5;s2s4s5;s7;s12;s13;s13;s1;s2;s16;s17;s6;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4100525 0.2572511 0.2140765 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= 13861 NPrTT= 69112 LenC2= 12538 LenP2D= 39243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.57D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -886.403423337547 -886.311694170506 0.091729167040 -886.689047993195 -0.377353822689 -886.600312248226 0.088735744969 -886.881643853948 -0.281331605721 -886.934355301417 -0.052711447469 -886.935177229305 -0.000821927888 -886.935735098158 -0.000557868853 -886.935754248651 -0.000019150493 -886.935758969533 -0.000004720882 -886.936012027126 -0.000253057593 -886.936012490302 -0.000000463177 -886.936012307055 0.000000183247 -886.936012648562 -0.000000341506 -886.936012676704 -0.000000028142 -886.936012677034 -0.000000000330 -886.936012677223 -0.000000000189 -886.936012677197 0.000000000026 -886.936012677211 -0.000000000014 -886.936012677 19 8.824853700397e+02 -5.245407373459e+03 1.888106611637e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654882. IVT= 197644 IEndB= 197644 NGot= 939524096 MDV= 507043547 LenX= 507043547 LenY= 506984542 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= 29403 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439470294. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 2.32D+02 5.71D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 8.73D+01 2.52D+00. 135 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.49D-01 2.60D-02. 135 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 3.34D-05 3.91D-04. 63 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 3.24D-09 4.52D-06. 3 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.64D-13 3.98D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 606 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.182 0.495 171.949 -1.627 1.574 155.305 316.837 -4.917 284.300 -16.736 22.255 262.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4267.600S 2018-03-23T07:40:13.000+01:00 -18.80465 -18.80168 -18.75833 -18.75725 -10.02849 -10.02648 -9.95771 -9.95325 -9.94349 -9.91174 -9.90491 -9.89885 -9.89669 -9.89509 -9.88611 -9.88165 -9.88094 -9.87810 -9.87269 -1.00919 -1.00252 -0.92876 -0.92696 -0.76521 -0.72883 -0.70107 -0.69579 -0.68125 -0.64055 -0.61030 -0.60954 -0.59696 -0.58019 -0.53144 -0.52430 -0.51421 -0.49369 -0.47831 -0.46118 -0.43167 -0.42526 -0.41857 -0.41058 -0.40366 -0.40086 -0.39646 -0.38419 -0.38072 -0.37566 -0.36992 -0.35877 -0.35275 -0.34843 -0.34309 -0.33797 -0.33646 -0.33557 -0.33387 -0.32913 -0.32276 -0.31466 -0.30365 -0.29793 -0.29568 -0.29438 -0.28993 -0.28332 -0.27483 -0.27381 -0.25669 -0.24926 -0.23182 -0.22579 -0.20987 -0.04868 -0.04670 -0.01463 0.05015 0.05448 0.08287 0.08489 0.09248 0.10012 0.10461 0.11217 0.11551 0.11617 0.12012 0.12560 0.12970 0.13693 0.14337 0.14780 0.15320 0.15460 0.15813 0.16077 0.16620 0.17036 0.17101 0.17468 0.17835 0.18121 0.18767 0.18817 0.19136 0.19260 0.19378 0.19643 0.20057 0.20620 0.21110 0.21801 0.21946 0.22280 0.22492 0.23784 0.24845 0.25632 0.25904 0.26871 0.27130 0.27219 0.27684 0.28074 0.28311 0.29408 0.30177 0.31048 0.31522 0.32239 0.32522 0.32756 0.33616 0.34318 0.34920 0.35458 0.36453 0.36788 0.37925 0.38291 0.39256 0.39848 0.40475 0.42208 0.42721 0.43655 0.44715 0.44927 0.46047 0.46723 0.47956 0.50064 0.51054 0.52043 0.52746 0.53109 0.55266 0.56166 0.56913 0.57342 0.59482 0.61015 0.62945 0.65442 0.68155 0.71596 0.74870 0.76249 0.76678 0.79239 0.81310 0.82352 0.84342 0.85369 0.86002 0.86733 0.88148 0.89048 0.90931 0.91435 0.92959 0.95077 0.95463 0.97523 0.97958 0.99740 1.01208 1.03924 1.04466 1.05641 1.06360 1.06766 1.07689 1.08117 1.08392 1.08760 1.09432 1.11319 1.11701 1.13062 1.13316 1.13774 1.15005 1.15560 1.17072 1.17500 1.18311 1.21658 1.24540 1.27074 1.28637 1.29092 1.33157 1.35857 1.37492 1.42372 1.45022 1.48358 1.70193 1.72815 1.80334 1.82933 22.38414 22.47549 22.49466 22.50219 22.51696 22.56024 22.58562 22.61352 22.62150 22.62892 22.66501 22.67723 22.69294 22.71917 22.77157 41.51854 41.53317 41.58226 41.59033 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 37 38 39 40 41 42 43 44 45 O O O O C 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 H H H H H H -0.283755 -0.269117 -0.219998 -0.239285 0.066859 -0.084119 -0.304297 -0.721489 -0.722689 0.208379 0.190758 -0.137499 -0.167733 -0.691267 -0.692987 -0.261757 -0.267143 -0.666236 -0.658425 0.232514 0.285175 0.201483 0.234910 0.234586 0.242353 0.212035 0.221289 0.245085 0.215191 0.203074 0.213997 0.230637 0.225077 0.214840 0.204436 0.236570 0.220296 0.218483 0.233125 0.217486 0.224161 0.254337 0.210031 0.252838 0.237788 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 17 18 19 O O O O C C C C C C C C C C C C C C C -0.283755 -0.269117 -0.219998 -0.239285 0.066859 0.148395 -0.019122 -0.050510 -0.047012 0.208379 0.190758 0.107586 0.047457 -0.043558 -0.048633 0.195110 0.184464 0.029748 0.042232 0.00000 -9.72302489e-02 8.02310316e-01 6.22951143e-01 2.06181549e+02 4.94637581e-01 1.71948915e+02 -1.62709482e+00 1.57369497e+00 1.55304756e+02 -8.8531 -0.0006 -0.0006 0.0008 6.0528 7.5948 18.0956 33.2417 37.7304 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6709 33.1776 37.7225 46.6992 55.3110 66.3327 73.2148 79.7512 96.0323 105.8389 114.3073 135.5991 157.6387 174.6674 197.2759 206.3303 208.8169 219.1837 226.4350 239.4938 243.1968 259.2182 266.8301 298.6604 308.6319 320.5915 331.2532 374.0866 377.0043 424.1792 426.4683 440.2328 448.3615 471.3727 507.9998 589.9174 656.9954 717.9045 728.8357 737.3389 791.5131 811.8807 819.4971 827.8358 839.2783 849.9349 893.2623 913.9053 922.7121 928.9784 951.7897 953.5705 960.8838 985.6854 996.6140 1006.7042 1018.6704 1066.3499 1094.3484 1096.8442 1106.9151 1109.9280 1118.8383 1143.5086 1154.3624 1156.3971 1168.7771 1176.2931 1182.3000 1193.1126 1264.2506 1275.9592 1278.5788 1293.8500 1302.0765 1302.7446 1329.7998 1341.1839 1353.2674 1355.1443 1371.1298 1382.5339 1389.5164 1390.5312 1392.9689 1401.3562 1454.7157 1457.2266 1460.8887 1462.5587 1465.2158 1466.8476 1467.1406 1468.9376 1477.3968 1480.6883 1483.0278 1484.1626 1486.8181 1489.6215 1619.2462 1625.3125 1666.5242 2969.2831 2971.9530 2979.1591 2983.9287 2989.2977 2992.1674 2996.0768 3010.6697 3028.3996 3028.8165 3061.4709 3067.2222 3070.3318 3073.3664 3076.9255 3080.1148 3081.6272 3084.8429 3086.1059 3092.4482 3093.0305 3095.6832 3105.7834 3118.3539 3118.4057 3121.8834 2.6907 3.4960 3.0194 3.2579 3.0887 3.5240 4.1415 2.6085 3.0900 3.7324 3.8222 2.8516 2.7311 2.9004 1.5767 1.1324 1.2722 1.1941 1.4091 3.3271 1.0632 1.5651 2.0825 3.1173 2.8909 3.1042 3.4169 2.5661 3.7055 2.7095 4.2690 3.9531 3.3783 2.8207 3.3636 4.9444 5.3878 4.4137 3.1454 5.2175 2.2081 1.3726 1.7727 3.0629 2.2839 2.2498 2.4447 1.1937 1.2414 2.1730 1.5458 1.4382 1.6881 1.8230 1.5150 2.7150 3.4520 5.2108 2.2707 2.1522 2.4985 2.5652 3.1173 2.0021 1.6822 1.6869 2.5705 2.7641 2.2530 2.3708 1.4245 1.1228 1.1168 1.2801 1.3974 1.3686 1.3263 1.3636 1.3264 1.2827 1.1979 1.2058 1.2066 1.2306 1.2251 1.2058 1.0979 1.0870 1.0527 1.0426 1.0462 1.0511 1.0531 1.0450 1.0481 1.0476 1.0529 1.0511 1.0541 1.0481 10.0968 9.7627 6.7219 1.0350 1.0354 1.0362 1.0843 1.0376 1.0361 1.0366 1.0838 1.0592 1.0591 1.0996 1.0965 1.0990 1.0931 1.1005 1.0966 1.0995 1.0994 1.0978 1.0978 1.1032 1.1036 1.0994 1.0990 1.0971 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