Gaussian 09 GINC-KIMIK2019 CBGUSER 000277955 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.18189999999993 0 1 AuxInfo=1/0/N:11,12,9,10,17,15,16,13,14,7,4,5,6,2,3,8,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37C3C3C3CC3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s2;s3;s5;s6;s8;s8;s13;s14;s15s16;s4;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7328.inp" -scrdir="/scratch/" chk=000277955.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 000277955 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 12 12 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 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 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 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 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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 2 3 4 5 9 6 10 8 18 19 7 11 7 12 20 13 14 21 22 23 24 25 26 27 28 29 30 31 32 15 33 16 34 17 35 17 36 37 1.4127 1.409 1.5104 1.4089 1.4976 1.4113 1.4982 1.5062 1.1111 1.1185 1.4008 1.4975 1.3978 1.497 1.0884 1.4037 1.4042 1.0984 1.0959 1.1014 1.0987 1.0985 1.1016 1.0992 1.099 1.0974 1.0973 1.099 1.0989 1.3965 1.09 1.3975 1.0874 1.3989 1.0887 1.3981 1.0885 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 6 1 1 1 8 8 18 2 2 7 3 3 7 5 5 6 4 4 13 2 2 2 21 21 22 3 3 3 24 24 25 5 5 5 27 27 28 6 6 6 30 30 31 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 4 5 9 9 6 10 10 8 18 19 18 19 19 7 11 11 7 12 12 6 20 20 13 14 14 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 17 35 35 17 36 36 16 37 37 120.5411 119.3215 120.1347 119.4762 119.7693 120.7543 119.4609 121.6954 118.8432 113.454 109.3078 110.2828 111.002 107.9652 104.4412 119.6592 121.7021 118.6386 119.7178 121.0224 119.2598 121.1397 119.3903 119.47 120.7958 119.7451 119.4404 111.012 113.3527 111.162 107.1155 107.6208 106.2667 110.9589 111.3456 112.7438 107.6075 106.9868 106.9238 111.2171 111.1651 112.5131 107.7445 106.9435 106.9965 112.5271 111.183 111.2664 107.0685 107.0562 107.4689 120.1675 119.6996 120.1308 120.1343 120.1883 119.6774 120.2827 119.7946 119.9226 120.2786 119.7862 119.9353 119.6964 120.139 120.1645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 2 2 4 4 2 2 2 3 3 3 1 1 9 9 1 1 1 5 5 5 1 1 10 10 1 1 1 6 6 6 1 1 18 18 19 19 2 2 11 11 2 2 2 7 7 7 3 3 12 12 3 3 3 7 7 7 4 4 14 14 4 4 13 13 8 8 33 33 8 8 34 34 13 13 35 35 14 14 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 7 7 7 7 11 11 11 11 11 11 7 7 7 7 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 9 5 9 6 10 6 10 8 18 19 8 18 19 7 11 7 11 21 22 23 21 22 23 7 12 7 12 24 25 26 24 25 26 13 14 13 14 13 14 6 20 6 20 27 28 29 27 28 29 5 20 5 20 30 31 32 30 31 32 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 16 37 16 37 15 37 15 37 -0.7981 179.3392 178.6087 -1.254 0.3222 -179.4235 -179.0798 1.1745 77.2016 -47.2676 -161.5476 -103.3891 132.1417 17.8617 0.6928 -179.1991 -179.4459 0.6623 69.3545 -170.0328 -50.4089 -110.5065 10.1063 129.7302 0.2575 -179.7605 -179.9896 -0.0075 113.9058 -126.2611 -6.0812 -65.8414 53.9917 174.1716 40.8034 -140.7786 164.351 -17.2311 -81.7387 96.6792 -0.1175 179.8195 179.7776 -0.2854 -60.0005 60.0584 -179.9553 120.1066 -119.8345 0.1518 -0.3619 179.7011 179.6557 -0.2812 178.386 -61.5132 58.2422 -1.6319 118.469 -121.7757 178.5164 -2.02 0.0936 179.5573 -178.426 1.519 0.0135 179.9586 -0.1479 179.7906 -179.6093 0.3292 -0.0671 179.966 179.9875 0.0206 0.0939 -179.9606 -179.8445 0.1009 0.0136 -179.9318 179.9805 0.035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9411 LenP2D= 30918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.89D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00068 0.00182 0.00294 0.00848 0.01011 0.01430 0.01496 0.01514 0.01548 0.01844 0.01891 0.01930 0.02038 0.02072 0.02087 0.02096 0.02107 0.02114 0.02119 0.02123 0.02133 0.02214 0.02268 0.04974 0.06363 0.07041 0.07080 0.07095 0.07137 0.07146 0.07200 0.07229 0.07289 0.10537 0.13992 0.15191 0.15776 0.15981 0.15993 0.15997 0.16000 0.16000 0.16001 0.16002 0.16009 0.16014 0.16023 0.16041 0.16066 0.16093 0.16180 0.16318 0.16517 0.21849 0.22005 0.22167 0.23431 0.23619 0.24990 0.25014 0.25031 0.25064 0.25491 0.25943 0.29045 0.31165 0.31894 0.32174 0.32607 0.32637 0.32660 0.32826 0.32966 0.33399 0.33602 0.33664 0.33751 0.33792 0.33836 0.33857 0.33901 0.33977 0.33987 0.34173 0.34238 0.34899 0.34930 0.34976 0.35014 0.35090 0.35156 0.37688 0.41550 0.41598 0.41860 0.42566 0.44697 0.45129 0.45386 0.45549 0.45727 0.46028 0.49398 0.56953 RFO step: Lambda=-1.12894442D-08. 1 2 3 0.00940377 0.00005730 0.00000000 0.00003155 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.69868 2.69817 2.88394 2.69213 2.87720 2.69446 2.88043 2.90393 2.09132 2.09099 2.67312 2.87557 2.67239 2.87593 2.07430 2.67867 2.68384 2.09522 2.08089 2.08785 2.08111 2.09465 2.08853 2.09216 2.09086 2.08531 2.08530 2.09079 2.09239 2.67296 2.07100 2.66862 2.07474 2.67045 2.07165 2.67409 2.07157 2.07092 2.11225 2.07983 2.09110 2.08403 2.09257 2.10657 2.08357 2.09853 2.10109 2.02098 1.91570 1.91207 1.88580 1.88190 1.83837 2.07327 2.13077 2.07913 2.07298 2.13103 2.07917 2.14008 2.07110 2.07201 2.13186 2.08513 2.06583 1.94562 1.95236 1.94484 1.87025 1.86786 1.87862 1.94941 1.94889 1.94897 1.86805 1.87436 1.86956 1.95384 1.95407 1.93180 1.86719 1.87507 1.87787 1.93140 1.95475 1.95475 1.87755 1.87426 1.86704 2.10792 2.08249 2.09270 2.11252 2.08269 2.08797 2.10073 2.08877 2.09368 2.09608 2.09194 2.09516 2.08327 2.10059 2.09931 -0.01793 3.12830 3.12344 -0.01352 0.02100 -3.12185 -3.12037 0.01997 1.46703 -0.67333 -2.68389 -1.67479 2.46805 0.45748 0.00278 -3.13385 3.13970 0.00307 1.25996 -2.92951 -0.82562 -1.87694 0.21678 2.32067 -0.00883 3.13073 3.13401 -0.00961 2.91342 -1.27861 0.81416 -0.22944 1.86172 -2.32870 0.32812 -2.84278 2.48419 -0.68671 -1.82009 1.29220 0.00939 -3.13554 -3.13702 0.00125 -1.09028 1.00642 3.10151 2.05629 -2.13020 -0.03511 -0.00633 3.13860 3.13723 -0.00103 -3.09398 -0.99912 1.09851 0.04557 2.14043 -2.04512 3.10802 -0.04723 -0.00457 3.12335 -3.10784 0.03438 0.00555 -3.13541 0.00024 3.14009 -3.12761 0.01224 -0.00219 -3.13986 3.13877 0.00110 0.00321 3.14021 -3.13663 0.00037 -0.00225 -3.13925 3.13542 -0.00158 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00003 0.00006 -0.00002 0.00003 -0.00001 -0.00001 0.00005 -0.00003 0.00005 0.00000 -0.00005 0.00015 0.00053 0.00003 0.00041 -0.00027 -0.00022 -0.00015 -0.00011 -0.00386 -0.00404 -0.00405 -0.00397 -0.00416 -0.00416 0.00006 0.00009 -0.00033 -0.00029 0.00152 0.00145 0.00153 0.00191 0.00184 0.00192 0.00018 0.00023 0.00013 0.00018 0.00063 0.00057 0.00063 0.00067 0.00061 0.00068 0.01566 0.01470 0.01572 0.01476 0.01589 0.01494 -0.00015 -0.00018 -0.00018 -0.00021 0.00042 0.00038 0.00038 0.00045 0.00041 0.00041 0.00003 0.00005 -0.00002 0.00001 -0.00075 -0.00079 -0.00071 -0.00070 -0.00074 -0.00067 -0.00108 -0.00163 -0.00015 -0.00069 0.00103 0.00116 0.00010 0.00023 0.00011 -0.00002 0.00065 0.00053 -0.00002 0.00013 -0.00014 0.00001 -0.00002 -0.00013 0.00011 0.00000 -0.00002 0.00008 -0.00018 -0.00007 2.69873 2.69816 2.88414 2.69207 2.87713 2.69454 2.88050 2.90375 2.09131 2.09098 2.67314 2.87552 2.67235 2.87591 2.07430 2.67876 2.68379 2.09526 2.08091 2.08781 2.08110 2.09465 2.08853 2.09215 2.09088 2.08531 2.08531 2.09080 2.09240 2.67288 2.07102 2.66869 2.07472 2.67051 2.07165 2.67404 2.07156 2.07092 2.11227 2.07951 2.09140 2.08402 2.09256 2.10659 2.08354 2.09869 2.10096 2.02067 1.91574 1.91202 1.88608 1.88195 1.83838 2.07328 2.13074 2.07915 2.07298 2.13108 2.07911 2.14008 2.07110 2.07200 2.13131 2.08562 2.06587 1.94553 1.95238 1.94489 1.87023 1.86788 1.87864 1.94937 1.94894 1.94908 1.86800 1.87432 1.86952 1.95386 1.95403 1.93186 1.86717 1.87505 1.87786 1.93136 1.95480 1.95480 1.87750 1.87423 1.86704 2.10790 2.08247 2.09273 2.11248 2.08266 2.08804 2.10071 2.08880 2.09368 2.09607 2.09198 2.09513 2.08332 2.10059 2.09926 -0.01778 3.12882 3.12347 -0.01311 0.02073 -3.12207 -3.12052 0.01986 1.46317 -0.67737 -2.68794 -1.67876 2.46389 0.45332 0.00284 -3.13376 3.13938 0.00277 1.26148 -2.92805 -0.82409 -1.87503 0.21862 2.32259 -0.00866 3.13095 3.13415 -0.00943 2.91405 -1.27804 0.81479 -0.22876 1.86233 -2.32802 0.34378 -2.82808 2.49991 -0.67194 -1.80420 1.30713 0.00924 -3.13571 -3.13720 0.00104 -1.08986 1.00680 3.10190 2.05674 -2.12979 -0.03469 -0.00630 3.13865 3.13722 -0.00102 -3.09473 -0.99991 1.09779 0.04488 2.13969 -2.04579 3.10694 -0.04886 -0.00472 3.12266 -3.10681 0.03554 0.00566 -3.13518 0.00035 3.14007 -3.12695 0.01277 -0.00221 -3.13973 3.13863 0.00111 0.00320 3.14008 -3.13652 0.00037 -0.00227 -3.13916 3.13524 -0.00165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.058370 0.009404 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.341227e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 2 3 4 5 9 6 10 8 18 19 7 11 7 12 20 13 14 21 22 23 24 25 26 27 28 29 30 31 32 15 33 16 34 17 35 17 36 37 1.4281 1.4278 1.5261 1.4246 1.5225 1.4258 1.5243 1.5367 1.1067 1.1065 1.4146 1.5217 1.4142 1.5219 1.0977 1.4175 1.4202 1.1087 1.1012 1.1048 1.1013 1.1084 1.1052 1.1071 1.1064 1.1035 1.1035 1.1064 1.1072 1.4145 1.0959 1.4122 1.0979 1.4131 1.0963 1.4151 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 6 1 1 1 8 8 18 2 2 7 3 3 7 5 5 6 4 4 13 2 2 2 21 21 22 3 3 3 24 24 25 5 5 5 27 27 28 6 6 6 30 30 31 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 4 5 9 9 6 10 10 8 18 19 18 19 19 7 11 11 7 12 12 6 20 20 13 14 14 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 17 35 35 17 36 36 16 37 37 121.0231 119.1655 119.8115 119.4062 119.8956 120.6976 119.3798 120.2368 120.3834 115.7936 109.7614 109.5533 108.0483 107.8249 105.331 118.7895 122.0843 119.1256 118.7728 122.0991 119.1279 122.6175 118.6651 118.7172 122.1465 119.4694 118.3634 111.4757 111.8618 111.4312 107.1572 107.0204 107.6367 111.6932 111.6634 111.6675 107.0314 107.3927 107.1176 111.9467 111.9601 110.684 106.9819 107.4339 107.5938 110.6609 111.9988 111.9992 107.5755 107.3871 106.9735 120.775 119.3177 119.9027 121.0385 119.3294 119.6321 120.3632 119.6775 119.9592 120.0964 119.8592 120.0441 119.3626 120.3551 120.2817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 2 2 4 4 2 2 2 3 3 3 1 1 9 9 1 1 1 5 5 5 1 1 10 10 1 1 1 6 6 6 1 1 18 18 19 19 2 2 11 11 2 2 2 7 7 7 3 3 12 12 3 3 3 7 7 7 4 4 14 14 4 4 13 13 8 8 33 33 8 8 34 34 13 13 35 35 14 14 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 7 7 7 7 11 11 11 11 11 11 7 7 7 7 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 9 5 9 6 10 6 10 8 18 19 8 18 19 7 11 7 11 21 22 23 21 22 23 7 12 7 12 24 25 26 24 25 26 13 14 13 14 13 14 6 20 6 20 27 28 29 27 28 29 5 20 5 20 30 31 32 30 31 32 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 16 37 16 37 15 37 15 -1.0273 179.2382 178.9599 -0.7746 1.203 -178.8687 -178.7841 1.1442 84.0545 -38.5787 -153.7756 -95.9582 141.4087 26.2118 0.1594 -179.5565 179.8917 0.1758 72.1902 -167.8483 -47.3045 -107.5408 12.4206 132.9645 -0.5062 179.3775 179.5657 -0.5507 166.9267 -73.259 46.6478 -13.1457 106.6686 -133.4246 18.7999 -162.8792 142.3337 -39.3454 -104.2834 74.0375 0.5378 -179.653 -179.7378 0.0714 -62.4684 57.6637 177.7035 117.8166 -122.0512 -2.0114 -0.3625 179.8284 179.7503 -0.0588 -177.2721 -57.2454 62.9399 2.6112 122.6379 -117.1768 178.0767 -2.7063 -0.2621 178.9549 -178.0662 1.9699 0.3183 -179.6457 0.0138 179.9138 -179.1986 0.7013 -0.1254 -179.9008 179.8384 0.063 0.1842 179.9207 -179.7154 0.021 -0.1289 -179.8655 179.6461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 204.18189999999993 AuxInfo=1/0/N:11,12,9,10,17,15,16,13,14,7,4,5,6,2,3,8,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37C3C3C3CC3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s2;s3;s5;s6;s8;s8;s13;s14;s15s16;s4;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.412704 0.000000 1.408954 2.450262 0.000000 1.510433 2.523295 2.530484 0.000000 2.437076 1.408863 2.822002 3.816496 0.000000 2.435769 2.820991 1.411321 3.822809 2.437509 0.000000 2.797261 2.429089 2.429332 4.307545 1.400840 1.397821 0.000000 2.522081 3.243754 3.480038 1.506172 4.526273 4.696327 5.108278 0.000000 2.517787 1.497559 3.816634 2.896120 2.526927 4.318481 3.807323 3.279836 0.000000 2.539264 3.833860 1.498192 2.954687 4.319892 2.505289 3.791335 3.790066 5.056381 0.000000 3.824520 2.538679 4.318936 5.061516 1.497524 3.791758 2.493150 5.634702 2.961670 5.816384 0.000000 3.816913 4.317760 2.531944 5.062219 3.797383 1.497044 2.498129 5.900274 5.815267 2.905757 4.987474 0.000000 2.971678 3.682927 3.536914 2.530586 4.695771 4.578510 5.060296 1.403715 3.996594 3.752679 5.820454 5.611831 0.000000 3.726418 4.199317 4.819766 2.517696 5.551587 6.031505 6.323929 1.404157 3.744911 5.099451 6.466049 7.280186 2.424804 0.000000 4.327089 4.858724 4.890086 3.811800 5.814886 5.835765 6.234577 2.427116 4.935456 5.033306 6.776529 6.797678 1.396515 2.795716 0.000000 4.876137 5.261575 5.883433 3.804013 6.525499 7.031833 7.296485 2.427947 4.736466 6.101437 7.339066 8.226413 2.795727 1.397498 2.418519 0.000000 5.122659 5.542207 5.917004 4.313207 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-17.3888 -17.5754 -3.7959 0.3577 -10.3005 -3875.1904 -1556.0501 -582.3109 -70.3814 4.2240 4.9411 -4.8967 24.3128 15.8300 -957.4994 -750.7332 -345.5093 12.8215 0.9619 5.9235 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 0 204.18189999999993 AuxInfo=1/0/N:11,12,9,10,17,15,16,13,14,7,4,5,6,2,3,8,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37C3C3C3CC3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s2;s3;s5;s6;s8;s8;s13;s14;s15s16;s4;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.428082 0.000000 1.427812 2.485927 0.000000 1.526115 2.548068 2.556217 0.000000 2.463081 1.424611 2.863572 3.855860 0.000000 2.463580 2.863513 1.425845 3.862120 2.481412 0.000000 2.807042 2.443663 2.444184 4.333035 1.414556 1.414168 0.000000 2.594489 3.386483 3.498817 1.536696 4.669952 4.753882 5.199894 0.000000 2.554415 1.522549 3.874552 2.930763 2.561698 4.385972 3.848290 3.477770 0.000000 2.560065 3.879125 1.524259 2.954222 4.387760 2.560254 3.847755 3.704649 5.112440 0.000000 3.876411 2.578367 4.384438 5.126149 1.521684 3.855399 2.532163 5.826844 3.010221 5.908623 0.000000 3.877154 4.384558 2.579789 5.135772 3.855678 1.521876 2.532031 5.963641 5.907105 3.005629 5.057348 0.000000 2.989669 3.655717 3.579218 2.586264 4.667202 4.610516 5.045099 1.417493 3.965174 3.820060 5.789529 5.696363 0.000000 3.882154 4.558449 4.842531 2.554570 5.917403 6.140369 6.561374 1.420225 4.276138 4.882110 6.956315 7.339631 2.437023 0.000000 4.397199 4.941566 4.938854 3.884002 5.895748 5.896673 6.295103 2.462073 5.043817 5.038038 6.878372 6.880155 1.414471 2.816145 0.000000 5.047753 5.643597 5.920037 3.863289 6.929420 7.158315 7.566675 2.465668 5.292892 5.885114 7.887511 8.293727 2.822016 1.412175 2.441398 0.000000 5.261426 5.809153 5.965374 4.390060 6.925914 7.060148 7.457856 2.854069 5.627703 5.955614 7.858699 8.098605 2.453251 2.449654 1.413140 1.415070 0.000000 2.166984 2.711015 3.383673 1.106678 4.092847 4.565770 4.812756 2.154053 2.599489 3.906057 5.161601 5.915036 3.388773 2.696508 4.565790 4.077859 4.847415 0.000000 2.164188 3.419891 2.663988 1.106505 4.595246 4.065706 4.816800 2.150995 3.958793 2.506005 5.960578 5.116742 3.176298 2.923712 4.398002 4.218748 4.823554 1.759721 0.000000 3.904695 3.434161 3.435233 5.430642 2.166907 2.167132 1.097670 6.267767 4.725612 4.724590 2.706617 2.707331 6.019457 7.635333 7.204454 8.602472 8.419300 5.887178 5.892620 0.000000 2.964265 2.187128 4.295001 3.058235 3.221791 4.900592 4.443065 3.851117 1.108742 5.420677 3.625994 6.398361 4.647267 4.436659 5.750541 5.581802 6.159877 2.360768 3.941186 5.319063 0.000000 3.470407 2.186165 4.663764 4.010965 2.678560 4.911095 4.083647 4.430173 1.101159 6.011090 2.530553 6.398324 4.721528 5.187751 5.670227 6.065402 6.283949 3.689350 5.046144 4.772025 1.778252 0.000000 2.796937 2.183600 4.171163 2.730453 3.364031 4.892393 4.543424 2.791809 1.104841 5.217825 3.893181 6.393441 3.266847 3.420615 4.175753 4.298688 4.627242 2.459531 3.823707 5.472582 1.779640 1.780573 0.000000 3.471627 4.662229 2.185666 4.031567 4.906026 2.672913 4.076818 4.664115 6.006056 1.101274 6.392169 2.523277 4.549927 5.855050 5.653735 6.749862 6.667686 4.995809 3.594711 4.764599 6.383043 6.824596 6.151535 0.000000 2.980995 4.310963 2.190758 3.098328 4.910270 3.216837 4.444126 4.087274 5.433573 1.108442 6.408929 3.608978 4.525765 5.081191 5.755679 6.201889 6.495714 3.854208 2.344003 5.317386 5.520808 6.397642 5.597927 1.776661 0.000000 2.804754 4.178713 2.188338 2.755628 4.897376 3.368352 4.547489 3.069652 5.220540 1.105202 6.397869 3.895539 3.093718 4.149624 4.172180 5.006750 5.020800 3.808194 2.294418 5.476378 5.585306 6.160820 5.089315 1.778180 1.780805 0.000000 4.272387 2.934847 4.917470 5.383648 2.191011 4.510424 3.263572 5.808810 3.026187 6.414838 1.107123 5.736436 5.626281 6.864731 6.543564 7.636990 7.499484 5.424904 6.330478 3.460190 3.824747 2.300709 3.688271 6.922917 7.013834 6.745352 0.000000 4.248314 2.903892 4.920029 5.338566 2.190654 4.531500 3.287988 6.165572 2.964863 6.421647 1.106438 5.770244 6.353285 7.168572 7.472475 8.178187 8.319207 5.148171 6.161494 3.500007 3.269682 2.393842 3.976278 7.001135 6.763377 6.938560 1.779178 0.000000 4.635100 3.483099 4.859855 6.002909 2.172429 4.022179 2.608195 6.736329 4.098321 6.355488 1.103498 4.957120 6.593332 7.933637 7.672863 8.853156 8.742497 6.122036 6.755306 2.311708 4.680981 3.623404 4.969601 6.676010 6.883502 6.945374 1.781990 1.783261 0.000000 4.635319 4.859384 3.484194 6.009979 4.022320 2.172303 2.607997 6.846538 6.354671 4.093817 4.957084 1.103496 6.522769 8.244422 7.679420 9.188637 8.944543 6.714155 6.089564 2.312583 6.874857 6.683314 6.942257 3.616014 4.663109 4.973034 5.667832 5.696161 4.618077 0.000000 4.247240 4.920272 2.903119 5.346595 4.534742 2.191272 3.291541 6.322496 6.418054 2.957054 5.774767 1.106396 6.241156 7.627617 7.468253 8.661536 8.596478 6.077946 5.118153 3.506432 6.749434 7.004237 6.931738 2.391201 3.244941 3.972500 6.552570 6.346745 5.703689 1.783016 0.000000 4.276918 4.919136 2.940072 5.400583 4.508516 2.191928 3.260235 5.983154 6.415945 3.025325 5.732323 1.107248 5.510457 7.347903 6.548533 8.157456 7.812834 6.311329 5.345772 3.454894 7.005600 6.932291 6.743684 2.291641 3.811433 3.695816 6.259663 6.546095 5.660384 1.781555 1.779148 0.000000 2.610926 3.232271 2.916759 2.793723 3.980706 3.732722 4.169378 2.175238 3.896219 3.344324 5.155972 4.763156 1.095927 3.431261 2.178848 3.917866 3.444149 3.713007 3.382782 5.083177 4.703589 4.567652 3.445547 3.929286 4.230058 2.815474 5.048070 5.853766 5.841492 5.533286 5.415080 4.547011 0.000000 4.212110 4.866895 5.237550 2.740851 6.280978 6.573128 6.981218 2.179449 4.450286 5.252453 7.289668 7.796973 3.432798 1.097907 3.914038 2.175499 3.441872 2.509207 2.944873 8.071515 4.333083 5.401328 3.709970 6.289029 5.227798 4.636043 7.288344 7.347094 8.298612 8.709686 7.968887 7.918142 4.339572 0.000000 5.022328 5.481709 5.383527 4.761096 6.233196 6.150718 6.517917 3.450571 5.696012 5.497630 7.146167 6.999214 2.176701 3.912389 1.096268 3.436844 2.178540 5.511672 5.272625 7.320283 6.518989 6.196674 4.889443 5.941248 6.341410 4.662349 6.732335 7.857476 7.838931 7.723342 7.683360 6.539621 2.503631 5.010284 0.000000 6.013010 6.577896 6.924278 4.730563 7.902022 8.194319 8.593743 3.454824 6.084134 6.833401 8.807924 9.336452 3.918215 2.176561 3.437066 1.096227 2.181156 4.781668 5.004865 9.639280 6.251477 6.829432 5.074630 7.713813 7.050640 5.947781 8.538872 9.021382 9.805976 10.245191 9.658941 9.213372 5.014050 2.500792 4.346239 0.000000 6.328771 6.828085 6.991158 5.485880 7.895107 8.039408 8.421090 3.949951 6.596133 6.939010 8.760827 9.024453 3.447435 3.443956 2.182464 2.183419 1.095882 5.921707 5.895384 9.345426 7.151318 7.171647 5.564360 7.583344 7.504287 5.966709 8.318405 9.246779 9.626479 9.851345 9.552689 8.663660 4.350364 4.347761 2.514414 2.516516 0.000000 0.7546300 0.2955478 0.2495412 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= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9361 LenP2D= 30632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.34D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -658.540123291248 -658.675925122196 -0.135801830948 -658.892823823145 -0.216898700949 -658.890941685835 0.001882137310 -658.894707301184 -0.003765615349 -658.894856580623 -0.000149279439 -658.894869902068 -0.000013321444 -658.894875896171 -0.000005994103 -658.894875797989 0.000000098182 -658.894876350081 -0.000000552093 -658.894876511359 -0.000000161278 -658.894876525647 -0.000000014288 -658.894876526492 -0.000000000844 -658.894876526587 -0.000000000095 -658.894876526574 0.000000000013 -658.894876526581 -0.000000000007 -658.894876527 16 6.560963105307e+02 -3.839128074187e+03 1.368936123714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.76901051e-02 -1.91396767e-02 7.19405577e-02 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 6 6 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 -0.000847948 -0.003715315 0.005399368 0.001306928 0.001452334 -0.002182986 0.000368181 -0.000734671 0.001705273 0.003983346 -0.003899888 0.015753968 0.003784035 0.002227111 -0.002736786 0.005795474 -0.000667082 -0.003395082 -0.000333524 -0.000546700 0.000269324 0.001340906 0.002235419 0.007714891 -0.007502410 0.007478128 -0.001439529 -0.004219703 -0.007899109 0.004143258 0.001647184 0.008764979 -0.002067047 0.004562956 -0.006137345 -0.001695725 0.005539465 -0.003387534 -0.001794452 -0.001674930 0.000819808 0.001414046 0.000033004 -0.004350300 -0.009126188 -0.009362123 0.004545481 0.003867623 -0.007720016 0.000013219 -0.006122691 -0.003402856 -0.000322786 -0.003477597 -0.000612824 0.009732682 -0.002354156 0.004814716 0.000738187 -0.002519048 -0.002095001 0.001820887 0.006291342 0.003018382 0.002425745 -0.000990382 -0.002675195 -0.000617911 0.001298457 0.000272340 -0.005147270 -0.003906295 0.003856448 -0.003773011 0.001350779 0.002229724 -0.002996530 -0.002145316 -0.002550994 0.004167605 -0.002479140 -0.000358565 0.004844681 0.002884586 0.003556103 -0.002216758 -0.001457483 0.002559098 0.003137932 -0.001691573 0.001523706 -0.004752847 0.003660638 -0.001656082 -0.005539240 -0.002032610 0.003296556 -0.000875374 -0.001251799 0.001021843 0.002560684 0.005970631 -0.000029164 -0.002153205 -0.004731206 -0.004601350 0.002431992 0.001426938 -0.004867708 0.000336006 -0.003554031 0.015753968 0.004080892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -658.903751875254 -658.903840123478 -0.000088248224 -658.903840351043 -0.000000227565 -658.903729628229 0.000110722814 -658.903729880544 -0.000000252315 -658.903730010308 -0.000000129764 -658.903730131960 -0.000000121652 -658.903730146246 -0.000000014286 -658.903730146456 -0.000000000210 -658.903730146451 0.000000000005 -658.903730146467 -0.000000000017 -658.903730146 11 6.552546107427e+02 -3.804034104146e+03 1.351893846569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -9.911736 -9.902092 -9.900685 -9.900102 -9.900054 -9.899836 -9.899478 -9.899066 -9.899030 -9.898485 -9.897148 -9.895642 -9.885482 -9.885264 -9.884464 -9.883639 -9.881091 -0.779911 -0.768042 -0.713357 -0.712866 -0.675613 -0.667096 -0.650467 -0.635111 -0.619245 -0.586557 -0.568730 -0.540585 -0.528177 -0.497457 -0.486021 -0.453332 -0.438597 -0.413568 -0.402786 -0.397100 -0.381842 -0.369506 -0.368023 -0.365717 -0.363259 -0.360176 -0.357496 -0.349169 -0.347330 -0.339011 -0.338491 -0.326754 -0.324610 -0.317204 -0.305491 -0.298438 -0.294483 -0.276842 -0.276742 -0.273421 -0.220437 -0.212032 -0.198348 -0.190647 -0.034478 -0.030076 -0.022446 -0.018017 0.085418 0.086840 0.091544 0.096762 0.103319 0.106102 0.112925 0.119702 0.127556 0.135795 0.138760 0.139793 0.145465 0.151189 0.152148 0.158441 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57.396961 57.398150 57.398462 57.393278 57.391652 57.397719 57.388119 57.397756 57.395231 57.381479 57.391587 6.552546107427D+02 PT6163.100S 2018-03-25T23:00:32.000+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 37 C C 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 0.273706 0.150570 0.072899 -0.739710 0.380907 0.435477 -0.767822 0.497109 -0.881200 -0.807627 -0.869902 -0.844392 -0.367287 -0.458554 -0.239300 -0.227654 -0.255025 0.222824 0.219223 0.241776 0.229784 0.249344 0.260278 0.229643 0.226193 0.221879 0.229315 0.230025 0.235121 0.236547 0.224006 0.221505 0.246118 0.239289 0.226980 0.227380 0.230576 0.00000 -9.89984 -9.89948 -9.89907 -9.89903 -9.89848 -9.89715 -9.89564 -9.88548 -9.88526 -9.88446 -9.88364 -9.88109 -0.77991 -0.76804 -0.71336 -0.71287 -0.67561 -0.66710 -0.65047 -0.63511 -0.61925 -0.58656 -0.56873 -0.54059 -0.52818 -0.49746 -0.48602 -0.45333 -0.43860 -0.41357 -0.40279 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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 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 -9.91174 -9.90209 -9.90069 -9.90010 -9.90005 -9.89984 -9.89948 -9.89907 -9.89903 -9.89848 -9.89715 -9.89564 -9.88548 -9.88526 -9.88446 -9.88364 -9.88109 -0.77991 -0.76804 -0.71336 -0.71287 -0.67561 -0.66710 -0.65047 -0.63511 -0.61925 -0.58656 -0.56873 -0.54059 -0.52818 -0.49746 -0.48602 -0.45333 -0.43860 -0.41357 -0.40279 -0.39710 -0.38184 -0.36951 -0.36802 -0.36572 -0.36326 -0.36018 -0.35750 -0.34917 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0.11333 1.17438 0.81381 0.74811 0.46164 0.87931 0.89672 0.80419 -0.00796 -0.06563 0.16409 1.17438 0.81384 0.74717 0.46371 0.88502 0.89085 0.80448 -0.01659 -0.06481 0.17959 1.17420 0.81407 0.71390 0.77938 0.86602 0.93959 0.89325 0.10045 0.23862 0.19893 1.17439 0.81392 0.75293 0.40369 0.88513 0.89705 0.79783 -0.15059 -0.06268 0.12230 1.17439 0.81392 0.75270 0.40285 0.87733 0.90299 0.79892 -0.14363 -0.07032 0.12290 1.17438 0.81393 0.74901 0.57200 0.89573 0.91410 0.80790 0.25557 0.26484 0.26732 1.17445 0.81397 0.75778 0.39346 0.89954 0.75948 0.90459 -0.13164 0.18963 -0.19165 1.17417 0.81425 0.71926 0.74933 0.92048 0.89777 0.91721 0.22828 0.20112 0.24849 1.17418 0.81425 0.71924 0.74740 0.93037 0.88657 0.91752 0.24661 0.19024 0.24821 1.17419 0.81428 0.72209 0.73434 0.91933 0.89245 0.91731 0.26411 0.18875 0.22773 1.17420 0.81428 0.72220 0.73395 0.90539 0.90451 0.91883 0.23668 0.21340 0.23032 1.17439 0.81401 0.75149 0.56149 0.94069 0.76516 0.90776 0.14513 0.24213 0.07702 1.17439 0.81406 0.75025 0.55357 0.91237 0.77610 0.92493 0.03452 0.25166 0.20725 1.17442 0.81413 0.75489 0.52701 0.91291 0.75964 0.92967 -0.03665 0.24712 0.15948 1.17442 0.81414 0.75500 0.52392 0.93140 0.76123 0.90942 0.13145 0.23824 -0.00818 1.17442 0.81417 0.75419 0.53506 0.92730 0.76652 0.91018 0.09152 0.23439 0.03916 0.51294 0.25466 0.51276 0.23693 0.51842 0.25177 0.50842 0.25970 0.51433 0.24030 0.50891 0.23830 0.51429 0.23843 0.50849 0.25593 0.51011 0.24090 0.50881 0.26245 0.50913 0.26190 0.51307 0.25553 0.51305 0.25458 0.50919 0.26151 0.50892 0.26393 0.51436 0.23054 0.51682 0.25417 0.51640 0.26025 0.51652 0.25997 0.51619 0.25741 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 C C 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 0.257582 0.131340 0.122366 -0.718401 0.366028 0.367948 -0.714782 0.430396 -0.870359 -0.874589 -0.854580 -0.853751 -0.379251 -0.399098 -0.242627 -0.231027 -0.246908 0.232402 0.250305 0.229806 0.231890 0.245377 0.252789 0.247277 0.235583 0.248987 0.228737 0.228964 0.231405 0.232373 0.229300 0.227149 0.255099 0.229019 0.223351 0.223506 0.226395 0.00000 5.25719425e-02 -7.71266520e-04 1.05332433e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1336 -0.0020 0.2677 0.2992 -97.0961 -99.4253 -98.7008 -1.3724 -2.8253 0.9917 1.3113 -1.0179 -0.2934 -1.3724 -2.8253 0.9917 -34.1043 6.0765 0.0326 19.7556 1.5898 -14.7220 -20.2852 -2.6274 1.2584 -7.4701 -4011.9840 -1549.0365 -600.6168 -94.0468 0.5091 -84.2937 1.2084 54.9564 17.7239 -1014.1404 -786.2304 -359.3918 15.0496 10.1326 -21.3117 0 -658.9037301 7.251E-9 1.057E-5 0.9749383,-0.7567976,-0.2181407,-1.020356,-2.1005081,0.7373051 C01 [X(C17H20)] 0.0525719 -0.0007713 0.1053324 @ 0.000014779 -0.000029763 -0.000009625 0.000008961 0.000026135 0.000004731 -0.000028975 0.000013462 0.000015220 -0.000022444 0.000002511 -0.000009299 -0.000009879 0.000007123 0.000009569 0.000015614 0.000005659 -0.000014108 -0.000002548 -0.000020073 -0.000007092 0.000032234 -0.000006311 -0.000003563 0.000006663 -0.000013807 -0.000001060 0.000009384 -0.000003252 -0.000017084 0.000004285 -0.000003253 0.000017541 -0.000004690 0.000001400 -0.000003231 0.000010361 0.000006011 0.000023219 -0.000033868 -0.000001258 -0.000009097 -0.000026539 -0.000000023 -0.000003740 0.000016654 0.000005593 0.000028016 0.000011871 -0.000003360 -0.000026413 0.000005228 -0.000001493 0.000006875 -0.000002200 0.000001028 0.000000355 0.000000677 0.000003318 0.000000162 -0.000000089 0.000002829 0.000002507 -0.000002652 0.000001201 -0.000002095 -0.000000197 0.000003132 0.000004394 -0.000000770 0.000004016 0.000002110 -0.000003963 -0.000000719 0.000000201 -0.000001717 -0.000003506 0.000004310 -0.000000728 -0.000000301 -0.000009467 -0.000006973 0.000001094 -0.000005611 0.000003875 0.000004065 0.000008115 0.000001275 0.000000066 -0.000002260 0.000006522 0.000000821 -0.000001871 -0.000000515 0.000001507 -0.000000114 -0.000002722 -0.000003495 -0.000003828 0.000003927 -0.000001931 0.000001090 0.000006132 0.000001452 0.000000032 -0.000003174 -0.000000705 -0.000004817 -0.000003799 0.000000827 0.000005928 204.18189999999993 AuxInfo=1/0/N:11,12,9,10,17,15,16,13,14,7,4,5,6,2,3,8,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37C3C3C3CC3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s2;s3;s5;s6;s8;s8;s13;s14;s15s16;s4;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000277955 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.18189999999993 0 1 AuxInfo=1/0/N:11,12,9,10,17,15,16,13,14,7,4,5,6,2,3,8,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37C3C3C3CC3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s2;s3;s5;s6;s8;s8;s13;s14;s15s16;s4;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8422.inp" -scrdir="/scratch/" chk=000277955-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 000277955 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 12 12 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 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 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 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 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| 0.000141 0.000037 0.132511 0.028496 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.549567e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1137.9819217605 210 488 210 61 61 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 37 37 37 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 0 204.18189999999993 AuxInfo=1/0/N:11,12,9,10,17,15,16,13,14,7,4,5,6,2,3,8,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37C3C3C3CC3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s2;s3;s5;s6;s8;s8;s13;s14;s15s16;s4;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.428083 0.000000 1.427811 2.485927 0.000000 1.526114 2.548067 2.556216 0.000000 2.463081 1.424611 2.863572 3.855859 0.000000 2.463581 2.863514 1.425845 3.862120 2.481412 0.000000 2.807042 2.443663 2.444183 4.333034 1.414555 1.414168 0.000000 2.594488 3.386483 3.498816 1.536695 4.669951 4.753882 5.199893 0.000000 2.554416 1.522549 3.874552 2.930763 2.561698 4.385973 3.848290 3.477770 0.000000 2.560064 3.879125 1.524259 2.954222 4.387759 2.560253 3.847754 3.704649 5.112440 0.000000 3.876411 2.578367 4.384437 5.126148 1.521684 3.855398 2.532163 5.826844 3.010220 5.908622 0.000000 3.877154 4.384558 2.579789 5.135772 3.855678 1.521875 2.532031 5.963641 5.907105 3.005629 5.057347 0.000000 2.989669 3.655717 3.579218 2.586264 4.667201 4.610515 5.045098 1.417494 3.965174 3.820060 5.789528 5.696362 0.000000 3.882154 4.558449 4.842531 2.554570 5.917403 6.140369 6.561374 1.420225 4.276138 4.882110 6.956314 7.339631 2.437024 0.000000 4.397199 4.941566 4.938854 3.884002 5.895748 5.896673 6.295102 2.462074 5.043818 5.038038 6.878372 6.880155 1.414471 2.816145 0.000000 5.047753 5.643597 5.920037 3.863289 6.929420 7.158315 7.566675 2.465668 5.292892 5.885113 7.887510 8.293727 2.822017 1.412175 2.441399 0.000000 5.261426 5.809153 5.965375 4.390060 6.925914 7.060149 7.457855 2.854070 5.627703 5.955614 7.858699 8.098605 2.453252 2.449655 1.413140 1.415070 0.000000 2.166984 2.711015 3.383673 1.106679 4.092847 4.565771 4.812755 2.154053 2.599490 3.906057 5.161601 5.915036 3.388774 2.696508 4.565790 4.077859 4.847415 0.000000 2.164187 3.419890 2.663988 1.106505 4.595246 4.065706 4.816800 2.150994 3.958793 2.506005 5.960577 5.116741 3.176298 2.923712 4.398002 4.218747 4.823554 1.759720 0.000000 3.904695 3.434162 3.435233 5.430642 2.166907 2.167132 1.097670 6.267767 4.725612 4.724589 2.706616 2.707331 6.019457 7.635333 7.204454 8.602472 8.419301 5.887178 5.892620 0.000000 2.964265 2.187127 4.295000 3.058235 3.221790 4.900592 4.443064 3.851116 1.108742 5.420677 3.625993 6.398360 4.647267 4.436659 5.750542 5.581802 6.159877 2.360768 3.941185 5.319062 0.000000 3.470408 2.186165 4.663764 4.010966 2.678561 4.911096 4.083647 4.430173 1.101159 6.011090 2.530554 6.398324 4.721528 5.187751 5.670227 6.065402 6.283949 3.689350 5.046143 4.772026 1.778252 0.000000 2.796937 2.183599 4.171164 2.730453 3.364031 4.892393 4.543423 2.791809 1.104840 5.217825 3.893181 6.393441 3.266848 3.420615 4.175754 4.298689 4.627243 2.459532 3.823707 5.472583 1.779639 1.780573 0.000000 3.471627 4.662230 2.185667 4.031567 4.906026 2.672914 4.076818 4.664115 6.006057 1.101274 6.392169 2.523277 4.549927 5.855050 5.653735 6.749862 6.667687 4.995810 3.594711 4.764600 6.383043 6.824597 6.151536 0.000000 2.980994 4.310963 2.190758 3.098328 4.910270 3.216837 4.444126 4.087273 5.433574 1.108443 6.408929 3.608978 4.525764 5.081191 5.755679 6.201889 6.495714 3.854208 2.344003 5.317386 5.520808 6.397642 5.597928 1.776661 0.000000 2.804754 4.178714 2.188339 2.755628 4.897376 3.368352 4.547489 3.069653 5.220541 1.105202 6.397869 3.895539 3.093719 4.149624 4.172180 5.006750 5.020800 3.808195 2.294419 5.476378 5.585306 6.160820 5.089316 1.778180 1.780804 0.000000 4.272388 2.934848 4.917470 5.383648 2.191011 4.510424 3.263572 5.808809 3.026187 6.414837 1.107124 5.736435 5.626280 6.864731 6.543564 7.636990 7.499484 5.424905 6.330477 3.460190 3.824747 2.300710 3.688271 6.922918 7.013834 6.745352 0.000000 4.248314 2.903892 4.920029 5.338566 2.190655 4.531501 3.287988 6.165572 2.964863 6.421647 1.106439 5.770244 6.353285 7.168572 7.472476 8.178187 8.319208 5.148171 6.161494 3.500007 3.269682 2.393842 3.976278 7.001135 6.763378 6.938561 1.779179 0.000000 4.635101 3.483099 4.859855 6.002909 2.172429 4.022179 2.608194 6.736328 4.098321 6.355488 1.103499 4.957120 6.593331 7.933637 7.672863 8.853156 8.742497 6.122036 6.755306 2.311707 4.680981 3.623404 4.969601 6.676010 6.883502 6.945374 1.781990 1.783262 0.000000 4.635320 4.859385 3.484194 6.009979 4.022320 2.172303 2.607998 6.846538 6.354672 4.093817 4.957084 1.103496 6.522770 8.244422 7.679421 9.188638 8.944544 6.714156 6.089565 2.312584 6.874857 6.683315 6.942258 3.616014 4.663109 4.973034 5.667833 5.696161 4.618077 0.000000 4.247240 4.920272 2.903119 5.346595 4.534742 2.191272 3.291541 6.322495 6.418055 2.957054 5.774766 1.106396 6.241156 7.627616 7.468253 8.661536 8.596479 6.077947 5.118153 3.506433 6.749433 7.004238 6.931738 2.391201 3.244942 3.972501 6.552570 6.346745 5.703690 1.783016 0.000000 4.276918 4.919137 2.940073 5.400582 4.508516 2.191929 3.260236 5.983153 6.415946 3.025325 5.732322 1.107248 5.510457 7.347903 6.548533 8.157456 7.812835 6.311329 5.345773 3.454894 7.005599 6.932291 6.743684 2.291641 3.811434 3.695816 6.259663 6.546096 5.660384 1.781555 1.779149 0.000000 2.610926 3.232271 2.916759 2.793722 3.980705 3.732722 4.169377 2.175238 3.896219 3.344324 5.155971 4.763155 1.095926 3.431261 2.178848 3.917866 3.444149 3.713007 3.382782 5.083177 4.703589 4.567652 3.445547 3.929287 4.230058 2.815474 5.048069 5.853766 5.841491 5.533287 5.415080 4.547011 0.000000 4.212110 4.866894 5.237550 2.740850 6.280977 6.573128 6.981217 2.179449 4.450286 5.252453 7.289667 7.796972 3.432798 1.097907 3.914039 2.175500 3.441873 2.509207 2.944873 8.071514 4.333082 5.401327 3.709970 6.289029 5.227797 4.636043 7.288344 7.347094 8.298612 8.709686 7.968887 7.918142 4.339572 0.000000 5.022329 5.481710 5.383528 4.761095 6.233196 6.150719 6.517917 3.450571 5.696012 5.497630 7.146167 6.999214 2.176701 3.912390 1.096268 3.436844 2.178541 5.511672 5.272625 7.320283 6.518989 6.196674 4.889444 5.941249 6.341410 4.662349 6.732334 7.857477 7.838931 7.723342 7.683360 6.539621 2.503632 5.010285 0.000000 6.013009 6.577895 6.924278 4.730563 7.902021 8.194319 8.593742 3.454824 6.084133 6.833401 8.807924 9.336451 3.918216 2.176561 3.437066 1.096226 2.181155 4.781668 5.004864 9.639279 6.251477 6.829432 5.074630 7.713813 7.050640 5.947781 8.538872 9.021382 9.805976 10.245191 9.658941 9.213372 5.014049 2.500793 4.346239 0.000000 6.328771 6.828085 6.991158 5.485880 7.895107 8.039409 8.421089 3.949951 6.596133 6.939010 8.760827 9.024453 3.447435 3.443956 2.182464 2.183419 1.095881 5.921707 5.895383 9.345426 7.151318 7.171647 5.564360 7.583345 7.504287 5.966709 8.318405 9.246779 9.626479 9.851345 9.552690 8.663660 4.350365 4.347761 2.514414 2.516516 0.000000 C17H20 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 0 204.18189999999993 AuxInfo=1/0/N:11,12,9,10,17,15,16,13,14,7,4,5,6,2,3,8,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37C3C3C3CC3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s2;s3;s5;s6;s8;s8;s13;s14;s15s16;s4;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7546300 0.2955478 0.2495412 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= 10153 NPrTT= 51138 LenC2= 9361 LenP2D= 30632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.34D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -658.574401226161 -658.701007444574 -0.126606218413 -658.901416304091 -0.200408859517 -658.898583579867 0.002832724224 -658.903524834240 -0.004941254373 -658.903699938227 -0.000175103987 -658.903717262219 -0.000017323992 -658.903719585428 -0.000002323208 -658.903709096736 0.000010488692 -658.903709598704 -0.000000501968 -658.903709524417 0.000000074287 -658.903709665384 -0.000000140967 -658.903709670133 -0.000000004749 -658.903709670527 -0.000000000393 -658.903709670540 -0.000000000013 -658.903709670573 -0.000000000033 -658.903709671 16 6.552547051501e+02 -3.804034451401e+03 1.351894114820e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140754. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 3.52D+02 9.10D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 7.37D+01 1.83D+00. 111 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 2.67D-01 5.22D-02. 111 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 3.56D-05 7.66D-04. 59 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 8.44D-09 8.75D-06. 3 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 5.62D-13 5.22D-08. 3 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 6.24D-16 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 509 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.132 6.927 169.411 -13.170 -3.927 145.600 375.509 19.083 297.942 -39.967 -13.783 289.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2799.600S 2018-03-25T23:12:19.000+02:00 -9.91173 -9.90209 -9.90068 -9.90010 -9.90005 -9.89983 -9.89948 -9.89906 -9.89903 -9.89848 -9.89715 -9.89563 -9.88548 -9.88526 -9.88447 -9.88364 -9.88109 -0.77991 -0.76804 -0.71335 -0.71286 -0.67561 -0.66709 -0.65046 -0.63511 -0.61925 -0.58655 -0.56873 -0.54058 -0.52817 -0.49745 -0.48602 -0.45333 -0.43859 -0.41357 -0.40279 -0.39710 -0.38184 -0.36950 -0.36802 -0.36571 -0.36326 -0.36018 -0.35749 -0.34917 -0.34733 -0.33901 -0.33849 -0.32675 -0.32461 -0.31720 -0.30549 -0.29844 -0.29448 -0.27684 -0.27674 -0.27342 -0.22044 -0.21203 -0.19834 -0.19064 -0.03448 -0.03008 -0.02244 -0.01801 0.08542 0.08684 0.09155 0.09676 0.10332 0.10611 0.11293 0.11971 0.12756 0.13580 0.13876 0.13980 0.14547 0.15119 0.15215 0.15844 0.16088 0.16448 0.16969 0.17293 0.17913 0.18596 0.18608 0.19087 0.20021 0.20599 0.21458 0.21634 0.22621 0.23624 0.25396 0.25563 0.26356 0.27008 0.27794 0.28018 0.28911 0.29734 0.29845 0.30093 0.30495 0.31088 0.32563 0.32903 0.33821 0.34767 0.35516 0.35721 0.36457 0.36928 0.37616 0.37967 0.38634 0.39588 0.40047 0.41113 0.41399 0.41841 0.42276 0.42918 0.43080 0.43899 0.44912 0.45184 0.45734 0.46520 0.47195 0.47523 0.48797 0.50422 0.51074 0.51450 0.52244 0.54072 0.55331 0.56987 0.60223 0.60849 0.62077 0.62932 0.63549 0.63757 0.66662 0.67335 0.69369 0.73016 0.74766 0.76974 0.79300 0.82227 0.84863 0.86980 0.87773 0.90574 0.91677 0.92443 0.93335 0.95890 0.98886 1.00007 1.00766 1.03264 1.04015 1.06562 1.06680 1.08752 1.09668 1.10119 1.10748 1.12773 1.13083 1.14292 1.15325 1.17380 1.17569 1.19932 1.21017 1.22598 1.23427 1.25860 1.29243 1.32853 1.34535 1.36555 1.38620 1.41891 1.50071 1.53187 22.30887 22.38478 22.55532 22.56087 22.58741 22.62169 22.63690 22.64571 22.64822 22.66250 22.66454 22.68903 22.71339 22.73509 22.73886 22.78439 22.86766 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 C C 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 0.257659 0.131356 0.122374 -0.718450 0.366031 0.367927 -0.714823 0.430380 -0.870352 -0.874552 -0.854559 -0.853708 -0.379254 -0.399115 -0.242548 -0.231032 -0.246930 0.232392 0.250309 0.229821 0.231890 0.245371 0.252779 0.247272 0.235560 0.248976 0.228722 0.228964 0.231403 0.232359 0.229294 0.227144 0.255119 0.228987 0.223327 0.223503 0.226402 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 C C C C C C C C C C C C C C C C C 0.257659 0.131356 0.122374 -0.235748 0.366031 0.367927 -0.485003 0.430380 -0.140312 -0.142743 -0.165470 -0.164911 -0.124134 -0.170127 -0.019221 -0.007529 -0.020528 0.00000 -4.99461489e-02 -4.29052480e-03 -1.06574429e-01 2.24132125e+02 6.92710724e+00 1.69410663e+02 -1.31703280e+01 -3.92652484e+00 1.45600432e+02 -6.0921 -0.0003 0.0005 0.0006 4.5696 6.8887 13.5097 38.6738 51.5703 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2245 38.5510 51.5623 104.8361 113.0017 127.2480 146.2494 172.1408 180.8818 189.2485 206.0491 243.2023 299.3726 315.4038 325.2652 349.3489 355.3340 385.1648 403.3050 439.0772 457.4483 492.7502 507.3455 542.4445 575.3045 587.5724 617.6858 654.9010 682.9221 702.2285 731.4379 755.8873 792.9168 803.2351 855.2021 878.8115 900.0829 904.0343 957.0385 978.3861 989.5817 994.8592 995.7218 1018.1747 1022.4362 1025.5809 1027.7746 1047.2082 1051.5004 1053.1506 1073.2910 1080.4556 1086.7108 1170.5770 1187.1766 1190.3286 1198.4873 1221.6254 1248.9584 1272.0055 1313.7394 1334.1447 1361.2472 1382.1456 1393.0915 1393.9509 1400.7052 1401.5067 1406.5701 1437.9830 1450.8243 1455.3296 1465.8295 1467.4855 1476.7613 1483.1037 1484.1030 1488.6060 1490.5283 1494.7429 1503.5083 1585.7167 1591.5182 1612.5082 1613.0439 2967.9436 2969.2250 2969.7434 2970.3405 2987.8893 3028.6074 3044.4244 3044.9839 3046.5448 3047.1779 3077.4315 3078.3814 3098.7664 3099.9066 3109.3246 3110.2172 3121.3755 3133.7559 3144.0510 3160.6198 3.6696 3.8051 3.7633 2.1612 1.5304 1.2678 1.3858 2.6829 2.3659 1.0664 1.3900 3.8692 2.9502 3.2283 2.3654 2.6554 3.2893 2.3828 2.8355 4.5321 2.6412 4.4585 4.5244 2.4762 4.4948 3.2801 6.1784 3.9767 4.2761 2.4100 1.3757 4.0071 2.6630 3.9300 1.2505 1.3242 1.3995 2.2619 1.6937 1.3823 6.0383 1.3202 1.3300 1.5504 1.4171 1.7214 1.8236 2.1393 1.7155 1.6839 1.9155 2.4738 1.7864 1.0535 1.2918 1.7714 1.3367 4.3092 1.3635 1.6421 4.5123 1.4540 5.2680 7.0859 1.3128 1.2501 1.2236 1.4024 2.5224 2.2111 1.1231 1.6775 1.0551 1.0576 1.3744 1.0979 1.5961 1.2117 1.3947 1.0568 1.0910 5.9898 6.0295 6.3669 6.1882 1.0433 1.0379 1.0411 1.0393 1.0598 1.0990 1.0969 1.0969 1.0937 1.0925 1.0982 1.0981 1.0952 1.0959 1.0871 1.0909 1.0858 1.0914 1.0955 1.1014 0.0002 0.0033 0.0059 0.0140 0.0115 0.0121 0.0175 0.0468 0.0456 0.0225 0.0348 0.1348 0.1558 0.1892 0.1474 0.1909 0.2447 0.2083 0.2717 0.5148 0.3256 0.6378 0.6862 0.4293 0.8765 0.6672 1.3889 1.0049 1.1750 0.7002 0.4336 1.3490 0.9865 1.4939 0.5388 0.6026 0.6680 1.0892 0.9140 0.7796 3.4839 0.7698 0.7769 0.9470 0.8728 1.0668 1.1349 1.3823 1.1175 1.1004 1.3001 1.7015 1.2430 0.8505 1.0727 1.4788 1.1313 3.7890 1.2531 1.5654 4.5885 1.5248 5.7514 7.9754 1.5011 1.4311 1.4145 1.6230 2.9403 2.6938 1.3928 2.0933 1.3357 1.3419 1.7660 1.4228 2.0713 1.5820 1.8256 1.3911 1.4531 8.8739 8.9981 9.7540 9.4865 5.4146 5.3911 5.4100 5.4025 5.5746 5.9395 5.9901 5.9924 5.9810 5.9766 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