Gaussian 09 GINC-KIMIK2033 CBGUSER 000264852 EM64L-G09RevD.01 5-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:16,17,4,5,10,12,11,13,6,8,7,9,14,15,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37CC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s2;s3;s6;s7;s8;s9;s10s12;s11s13;s14;s15;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21134.inp" -scrdir="/scratch/" chk=000264852.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 000264852 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 2 3 4 5 6 8 7 9 18 19 20 21 22 23 10 24 11 25 12 26 13 27 14 28 15 29 14 30 15 31 16 17 32 33 34 35 36 37 1.5306 1.5306 1.5424 1.5424 1.4065 1.4001 1.4063 1.4003 1.0944 1.0957 1.0964 1.0964 1.0944 1.0957 1.3937 1.0908 1.3939 1.0908 1.3983 1.089 1.398 1.0891 1.405 1.0877 1.4047 1.0877 1.4014 1.0876 1.4016 1.0876 1.4947 1.4947 1.0978 1.0979 1.1 1.0978 1.0979 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 4 1 1 6 1 1 7 1 1 1 18 18 19 1 1 1 21 21 22 2 2 10 3 3 11 2 2 12 3 3 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 14 14 14 32 32 33 15 15 15 35 35 36 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 6 8 8 7 9 9 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 11 25 25 12 26 26 13 27 27 14 28 28 15 29 29 14 30 30 15 31 31 12 16 16 13 17 17 32 33 34 33 34 34 35 36 37 36 37 37 110.0915 112.609 106.3247 106.3288 112.6308 108.9588 119.1474 122.2251 118.5844 119.1447 122.2266 118.5857 111.8586 111.4744 110.7433 108.0893 107.3327 107.1244 110.7445 111.8567 111.4742 107.3328 107.1194 108.0951 120.8947 119.6353 119.469 120.8954 119.6496 119.4539 120.7551 120.5246 118.72 120.7525 120.5114 118.7358 120.2681 119.7559 119.976 120.2671 119.7404 119.9925 120.4325 119.5311 120.0363 120.4336 119.5475 120.0189 119.0626 120.3867 120.5471 119.0629 120.4073 120.5263 112.3029 112.2478 110.6142 106.9671 107.2203 107.1993 112.2965 112.255 110.6138 106.9667 107.2219 107.1978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 5 2 2 4 4 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 8 8 1 1 6 6 1 1 9 9 1 1 7 7 2 2 24 24 3 3 25 25 2 2 26 26 3 3 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 10 12 12 12 11 11 11 13 13 13 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 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 8 6 8 6 8 7 9 7 9 7 9 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 24 10 24 12 26 12 26 11 25 11 25 13 27 13 27 14 28 14 28 15 29 15 29 14 30 14 30 15 31 15 31 12 16 12 16 13 17 13 17 10 16 10 16 11 17 11 17 32 33 34 32 33 34 35 36 37 35 36 37 -45.3076 137.1181 -163.7721 18.6536 76.9733 -100.601 -45.36 137.0563 76.897 -100.6867 -163.8334 18.5829 -64.9129 56.2398 175.4055 174.4392 -64.4081 54.7575 52.7975 173.9502 -66.8841 54.7578 174.4391 -64.4022 175.4159 -64.9028 56.2559 -66.8554 52.8259 173.9846 -178.2281 2.145 -0.5649 179.8082 178.1976 -1.6131 0.6102 -179.2005 -178.2398 2.1341 -0.5675 179.8064 178.21 -1.5973 0.6133 -179.194 0.2439 -179.7159 179.8715 -0.0883 0.2436 -179.7166 179.8704 -0.0898 -0.3374 179.7259 179.4766 -0.46 -0.338 179.7253 179.4727 -0.464 0.0413 -179.2753 -179.9989 0.6844 0.0442 -179.2715 -179.9957 0.6887 0.0044 179.32 179.9408 -0.7437 0.002 179.3169 179.9384 -0.7467 -151.182 -30.6125 89.0711 29.5115 150.0811 -90.2354 -150.9162 -30.3466 89.3395 29.7782 150.3478 -89.9661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 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= 9275 LenP2D= 30447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.42D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00224 0.00316 0.00379 0.00496 0.00824 0.01353 0.01562 0.01606 0.01742 0.01856 0.02010 0.02035 0.02070 0.02085 0.02088 0.02092 0.02100 0.02101 0.02119 0.02136 0.02191 0.02220 0.02409 0.05323 0.05327 0.05459 0.05590 0.05605 0.05897 0.06012 0.06611 0.07126 0.07177 0.07228 0.12902 0.13794 0.14801 0.15667 0.15903 0.15960 0.15996 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16007 0.16021 0.16034 0.16100 0.16150 0.16254 0.16354 0.16690 0.20855 0.21855 0.22006 0.22973 0.23078 0.24051 0.24176 0.24996 0.25739 0.26111 0.28335 0.28714 0.30073 0.31609 0.32896 0.32939 0.33686 0.33894 0.33914 0.33929 0.33999 0.34051 0.34084 0.34171 0.34209 0.34337 0.34416 0.34456 0.34719 0.34858 0.34966 0.35007 0.35078 0.35091 0.35158 0.35339 0.41373 0.41472 0.41596 0.41892 0.42044 0.44915 0.45212 0.45280 0.45348 0.45698 0.46397 0.49277 RFO step: Lambda=-3.94533854D-08. 1 2 0.00064146 0.00000021 0.00000018 0.00000005 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 D85 D86 D87 D88 D89 D90 2.92886 2.92887 2.94442 2.94452 2.68732 2.67461 2.68732 2.67460 2.08950 2.08731 2.08693 2.08695 2.08952 2.08733 2.66054 2.07280 2.66052 2.07282 2.67562 2.06895 2.67560 2.06890 2.68520 2.07427 2.68522 2.07426 2.67326 2.07361 2.67326 2.07362 2.87142 2.87144 2.08575 2.09114 2.09079 2.08572 2.09109 2.09083 1.92007 1.95810 1.87416 1.87448 1.95822 1.87966 2.08340 2.14974 2.04912 2.08349 2.14965 2.04916 1.94240 1.94919 1.91126 1.89516 1.88305 1.88059 1.91130 1.94255 1.94909 1.88290 1.88046 1.89531 2.11901 2.08062 2.08342 2.11897 2.08062 2.08346 2.11480 2.09890 2.06948 2.11482 2.09873 2.06963 2.11473 2.08534 2.08311 2.11473 2.08534 2.08311 2.11794 2.08271 2.08254 2.11789 2.08279 2.08251 2.05076 2.11105 2.12138 2.05080 2.11091 2.12147 1.94497 1.94314 1.94381 1.87982 1.88074 1.86785 1.94495 1.94309 1.94377 1.87994 1.88070 1.86788 -0.89073 2.29842 -2.97623 0.21293 1.24496 -1.84907 -0.89261 2.29550 1.24313 -1.85194 -2.97778 0.21033 -1.11097 1.01021 3.09181 3.06025 -1.10176 0.97984 0.94777 3.06894 -1.13264 0.97981 3.06015 -1.10161 3.09164 -1.11120 1.01023 -1.13235 0.94800 3.06942 -3.09295 0.06675 0.00380 -3.11968 3.09292 -0.05271 -0.00198 3.13557 -3.09383 0.06599 0.00390 -3.11946 3.09391 -0.05187 -0.00202 3.13538 -0.00149 -3.13935 3.12196 -0.01589 -0.00159 -3.13941 3.12174 -0.01607 -0.00220 3.13933 -3.13982 0.00171 -0.00221 3.13927 -3.13968 0.00181 -0.00267 3.14118 3.13519 -0.00414 -0.00262 3.14141 3.13519 -0.00396 0.00449 -3.13938 -3.13704 0.00228 0.00450 -3.13955 -3.13699 0.00215 3.12837 -1.05564 1.02757 -0.01087 2.08830 -2.11167 3.13237 -1.05153 1.03166 -0.00668 2.09260 -2.10739 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00005 0.00000 0.00005 0.00001 0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 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0.00000 0.00004 -0.00003 -0.00002 0.00001 0.00002 -0.00004 0.00000 0.00004 -0.00004 -0.00004 0.00008 -0.00004 -0.00004 0.00008 -0.00003 0.00007 -0.00004 -0.00003 0.00007 -0.00004 0.00005 -0.00016 0.00011 0.00006 -0.00017 0.00011 -0.00008 0.00011 0.00021 0.00002 -0.00014 -0.00014 -0.00008 0.00013 0.00019 0.00001 -0.00013 -0.00014 0.00011 -0.00017 0.00019 -0.00008 0.00004 -0.00023 -0.00040 -0.00036 -0.00049 -0.00045 -0.00041 -0.00036 -0.00023 -0.00018 -0.00020 -0.00003 0.00001 0.00000 -0.00006 -0.00001 -0.00003 -0.00044 -0.00047 -0.00043 -0.00059 -0.00062 -0.00058 -0.00053 -0.00056 -0.00052 -0.00019 -0.00037 0.00006 -0.00012 0.00021 0.00025 -0.00005 -0.00001 -0.00005 -0.00031 -0.00009 -0.00036 0.00009 0.00013 0.00014 0.00018 -0.00008 0.00002 0.00010 0.00020 -0.00007 0.00002 0.00020 0.00029 0.00005 0.00000 0.00002 -0.00004 -0.00003 -0.00003 -0.00007 -0.00007 0.00008 0.00004 -0.00002 -0.00007 0.00018 0.00010 0.00009 0.00001 -0.00007 -0.00002 -0.00001 0.00003 -0.00013 -0.00005 -0.00013 -0.00006 -0.00072 -0.00067 -0.00063 -0.00077 -0.00072 -0.00068 -0.00076 -0.00071 -0.00067 -0.00083 -0.00078 -0.00075 2.92889 2.92885 2.94433 2.94447 2.68738 2.67453 2.68737 2.67451 2.08948 2.08734 2.08695 2.08696 2.08951 2.08736 2.66047 2.07280 2.66045 2.07282 2.67576 2.06895 2.67574 2.06891 2.68528 2.07428 2.68531 2.07427 2.67319 2.07356 2.67319 2.07357 2.87140 2.87142 2.08574 2.09114 2.09084 2.08571 2.09109 2.09088 1.91991 1.95809 1.87427 1.87450 1.95820 1.87973 2.08335 2.14976 2.04915 2.08344 2.14964 2.04922 1.94243 1.94934 1.91127 1.89509 1.88300 1.88049 1.91132 1.94260 1.94926 1.88284 1.88036 1.89522 2.11902 2.08066 2.08337 2.11896 2.08066 2.08343 2.11478 2.09890 2.06950 2.11478 2.09873 2.06966 2.11469 2.08530 2.08319 2.11469 2.08531 2.08318 2.11791 2.08278 2.08249 2.11785 2.08286 2.08247 2.05080 2.11089 2.12149 2.05086 2.11074 2.12158 1.94489 1.94325 1.94403 1.87984 1.88059 1.86771 1.94487 1.94323 1.94395 1.87995 1.88057 1.86774 -0.89063 2.29826 -2.97604 0.21285 1.24501 -1.84930 -0.89301 2.29514 1.24264 -1.85239 -2.97819 0.20996 -1.11120 1.01003 3.09161 3.06021 -1.10175 0.97984 0.94771 3.06893 -1.13267 0.97936 3.05968 -1.10204 3.09105 -1.11182 1.00964 -1.13288 0.94744 3.06890 -3.09314 0.06638 0.00386 -3.11980 3.09314 -0.05246 -0.00203 3.13556 -3.09388 0.06568 0.00381 -3.11982 3.09400 -0.05174 -0.00188 3.13556 -0.00157 -3.13933 3.12206 -0.01569 -0.00167 -3.13939 3.12194 -0.01579 -0.00215 3.13933 -3.13980 0.00167 -0.00225 3.13925 -3.13976 0.00174 -0.00259 3.14122 3.13517 -0.00421 -0.00245 3.14151 3.13528 -0.00394 0.00442 -3.13940 -3.13705 0.00231 0.00437 -3.13960 -3.13712 0.00209 3.12765 -1.05631 1.02695 -0.01164 2.08759 -2.11234 3.13161 -1.05224 1.03099 -0.00751 2.09182 -2.10814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.002769 0.000641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.617422e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 2 3 4 5 6 8 7 9 18 19 20 21 22 23 10 24 11 25 12 26 13 27 14 28 15 29 14 30 15 31 16 17 32 33 34 35 36 37 1.5499 1.5499 1.5581 1.5582 1.4221 1.4153 1.4221 1.4153 1.1057 1.1046 1.1044 1.1044 1.1057 1.1046 1.4079 1.0969 1.4079 1.0969 1.4159 1.0948 1.4159 1.0948 1.4209 1.0977 1.421 1.0977 1.4146 1.0973 1.4146 1.0973 1.5195 1.5195 1.1037 1.1066 1.1064 1.1037 1.1066 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 4 1 1 6 1 1 7 1 1 1 18 18 19 1 1 1 21 21 22 2 2 10 3 3 11 2 2 12 3 3 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 14 14 14 32 32 33 15 15 15 35 35 36 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 6 8 8 7 9 9 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 11 25 25 12 26 26 13 27 27 14 28 28 15 29 29 14 30 30 15 31 31 12 16 16 13 17 17 32 33 34 33 34 34 35 36 37 36 37 37 110.012 112.1908 107.3815 107.3996 112.1979 107.6966 119.3698 123.1708 117.4062 119.3751 123.1659 117.4081 111.2912 111.6802 109.5069 108.5844 107.8907 107.7498 109.5096 111.3001 111.6746 107.882 107.7427 108.5935 121.4102 119.2105 119.3713 121.4079 119.2106 119.3734 121.1691 120.2579 118.5726 121.1702 120.2485 118.5809 121.1652 119.4811 119.3534 121.1649 119.4815 119.3533 121.3491 119.3304 119.3206 121.346 119.3352 119.3188 117.4996 120.9544 121.5459 117.5022 120.9463 121.5514 111.4384 111.3338 111.3723 107.7056 107.7582 107.0201 111.4375 111.3311 111.3696 107.7126 107.7563 107.0218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 5 5 2 2 4 4 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 8 8 1 1 6 6 1 1 9 9 1 1 7 7 2 2 24 24 3 3 25 25 2 2 26 26 3 3 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 10 12 12 12 11 11 11 13 13 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 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 6 8 6 8 6 8 7 9 7 9 7 9 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 24 10 24 12 26 12 26 11 25 11 25 13 27 13 27 14 28 14 28 15 29 15 29 14 30 14 30 15 31 15 31 12 16 12 16 13 17 13 17 10 16 10 16 11 17 11 17 32 33 34 32 33 34 35 36 37 35 36 -51.0352 131.6899 -170.5251 12.2 71.331 -105.9438 -51.1428 131.5224 71.2262 -106.1086 -170.6144 12.0508 -63.6539 57.8807 177.1476 175.3392 -63.1262 56.1407 54.303 175.8375 -64.8955 56.1388 175.3339 -63.1175 177.138 -63.6669 57.8817 -64.8788 54.3163 175.865 -177.213 3.8247 0.2177 -178.7446 177.2114 -3.0201 -0.1135 179.655 -177.2636 3.7809 0.2234 -178.7322 177.2679 -2.9722 -0.1159 179.644 -0.0854 -179.8713 178.8753 -0.9106 -0.0914 -179.8749 178.8625 -0.921 -0.1261 179.8702 -179.8984 0.098 -0.1268 179.8672 -179.8906 0.1034 -0.153 179.9765 179.6331 -0.2374 -0.1504 179.9895 179.6334 -0.2268 0.2572 -179.8731 -179.7392 0.1305 0.2578 -179.883 -179.7362 0.123 179.2425 -60.4838 58.8757 -0.6227 119.651 -120.9896 179.4717 -60.2482 59.1097 -0.3828 119.8973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.18189999999993 AuxInfo=1/0/N:16,17,4,5,10,12,11,13,6,8,7,9,14,15,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37CC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s2;s3;s6;s7;s8;s9;s10s12;s11s13;s14;s15;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.530585 0.000000 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0.91785 0.93187 0.18271 0.21333 0.24554 0.51754 0.27307 0.51543 0.24897 0.51461 0.24737 0.51461 0.24736 0.51753 0.27305 0.51543 0.24898 0.51890 0.22185 0.51890 0.22188 0.52135 0.23791 0.52134 0.23785 0.52094 0.24416 0.52094 0.24412 0.52114 0.24614 0.52114 0.24616 0.51328 0.26218 0.51315 0.26204 0.51037 0.25540 0.51326 0.26218 0.51316 0.26203 0.51036 0.25540 -0.0011 -0.2272 -0.0012 0.2272 -94.4162 -97.3968 -101.0238 -0.0171 -4.0478 0.0360 3.1961 0.2155 -3.4115 -0.0171 -4.0478 0.0360 -1.9418 -10.1644 0.0683 -0.1701 -25.1980 -0.2698 -0.5814 -5.2467 0.2331 -14.3038 -4650.1939 -1361.3139 -556.3315 10.9773 -31.4908 11.3899 -1.4961 65.7964 -1.1922 -1007.8363 -900.0357 -304.6177 0.3132 28.6903 4.0875 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:16,17,4,5,10,12,11,13,6,8,7,9,14,15,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37CC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s2;s3;s6;s7;s8;s9;s10s12;s11s13;s14;s15;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.549885 0.000000 1.549890 2.539374 0.000000 1.558120 2.579547 2.504833 0.000000 1.558173 2.504580 2.579703 2.516276 0.000000 2.566386 1.422067 3.017050 3.896952 3.150651 0.000000 2.566461 3.018026 1.422069 3.150050 3.897243 3.391176 0.000000 2.608784 1.415341 3.737442 2.937336 3.516431 2.424530 3.951149 0.000000 2.608725 3.736390 1.415338 3.518026 2.937110 3.948326 2.424554 5.032536 0.000000 3.874650 2.468057 4.365733 5.043785 4.410089 1.407897 4.499596 2.807824 5.314433 0.000000 3.874696 4.366225 2.468023 4.410152 5.043936 4.498541 1.407887 5.317158 2.807813 5.515148 0.000000 3.907339 2.466221 4.895273 4.350484 4.683452 2.803186 4.937956 1.415876 6.167192 2.424164 6.203282 0.000000 3.907321 4.894313 2.466222 4.685158 4.350260 4.934719 2.803243 6.167746 1.415866 6.200158 2.424206 7.224163 0.000000 4.432785 2.884373 5.179924 5.257127 5.076648 2.464112 5.196696 2.467781 6.314612 1.420946 6.316497 1.414629 7.267119 0.000000 4.432773 5.179567 2.884318 5.077675 5.257047 5.194186 2.464111 6.316277 2.467733 6.314531 1.420957 7.268663 1.414628 7.295698 0.000000 5.951983 4.403850 6.652090 6.738064 6.536417 3.857502 6.566645 3.866617 7.758356 2.559107 7.586346 2.561091 8.641249 1.519487 8.590633 0.000000 5.951988 6.651624 4.403807 6.537638 6.737993 6.563764 3.857444 7.760112 3.866640 7.583876 2.559025 8.642864 2.561169 8.590404 1.519500 9.798910 0.000000 2.213931 2.878468 3.486751 1.105714 2.720478 4.259868 4.180472 2.848771 4.452243 5.254540 5.485407 4.198090 5.701012 5.258375 6.163621 6.676030 7.634114 0.000000 2.217965 2.838499 2.787771 1.104556 3.499871 4.143947 2.898814 2.927450 3.976033 5.156925 4.110900 4.245948 4.934292 5.227864 5.017458 6.648500 6.403824 1.794748 0.000000 2.190094 3.526845 2.696151 1.104358 2.781822 4.728798 3.450946 4.032834 3.326076 5.975970 4.490700 5.447676 4.400492 6.306154 4.917051 7.802128 6.306583 1.786745 1.784210 0.000000 2.190181 2.695858 3.526990 2.781733 1.104365 3.451950 4.729077 3.323541 4.032673 4.490818 5.976132 4.397850 5.447503 4.915615 6.306104 6.304840 7.802084 2.529479 3.775897 3.203895 0.000000 2.214102 3.486640 2.878897 2.720747 1.105728 4.180979 4.260027 4.451001 2.849726 5.485361 5.254803 5.699588 4.198931 6.162752 5.258896 7.633013 6.676662 2.971650 3.772861 2.529876 1.786665 0.000000 2.217950 2.787307 2.838613 3.499845 1.104567 2.899337 4.144619 3.974126 2.926203 4.110498 5.157190 4.932062 4.244751 5.015876 5.227340 6.402009 6.647880 3.772505 4.385560 3.776066 1.784144 1.794872 0.000000 2.746858 2.178963 2.756762 4.255002 3.105596 1.096879 3.272351 3.421513 3.337613 2.167986 4.160236 3.899862 4.213271 3.450373 4.592757 4.726287 5.907519 4.771612 4.602077 4.889616 3.668149 4.007527 2.564896 0.000000 2.746957 2.758821 2.178972 3.103811 4.255443 3.274106 1.096887 3.341791 3.421535 4.163472 2.168007 4.218442 3.899925 4.597512 3.450395 5.912742 4.726226 4.006047 2.562498 3.665698 4.890042 4.771537 4.603297 3.490352 0.000000 2.837501 2.182545 4.059916 2.551182 3.754718 3.427628 4.273558 1.094840 5.364584 3.902299 5.651747 2.164757 6.520894 3.444612 6.670889 4.725196 8.119200 2.217403 2.437078 3.630823 3.455665 4.512455 4.457822 4.341860 3.626532 0.000000 2.837206 4.058124 2.182422 3.756663 2.550493 4.270090 3.427562 5.363313 1.094816 5.647909 3.902269 6.518769 2.164819 6.667710 3.444616 8.115702 4.725331 4.514017 4.459956 3.459092 3.630267 2.218752 2.434520 3.622348 4.341763 5.671605 0.000000 4.735749 3.455046 5.021725 6.018315 5.139855 2.169817 5.121444 3.905396 5.788967 1.097656 5.949094 3.422634 6.533964 2.180151 6.630370 2.762370 7.779334 6.282064 6.152612 6.891464 5.287909 6.187011 4.639301 2.486123 4.893507 4.999932 6.103169 0.000000 4.735828 5.022651 3.455021 5.139506 6.018547 5.121041 2.169809 5.792467 3.905383 5.950085 1.097653 6.538318 3.422661 6.633629 2.180157 7.783405 2.762216 6.186725 4.639157 5.287141 6.891712 6.282206 6.153171 4.890830 2.486157 6.107685 4.999898 6.345632 0.000000 4.781954 3.451512 5.828893 4.955069 5.553608 3.900412 5.798456 2.175058 7.141903 3.423122 7.057624 1.097306 8.201471 2.173832 8.193484 2.767685 9.552284 4.645725 4.745543 6.055992 5.144042 6.522095 5.898349 4.997096 4.976704 2.477021 7.495132 4.336188 7.307989 0.000000 4.781961 5.827589 3.451550 5.555798 4.954767 5.794621 3.900476 7.141964 2.175106 7.053524 3.423150 8.200699 1.097312 8.190935 2.173816 9.549446 2.767776 6.524011 5.901084 5.147523 6.055748 4.646810 4.743872 4.971065 4.997165 7.496943 2.477222 7.302435 4.336190 9.198121 0.000000 6.449623 4.918500 7.266739 7.016552 7.084681 4.643747 7.139203 4.082581 8.461794 3.476566 8.212868 2.668992 9.388561 2.180143 9.303819 1.103730 10.534977 6.835285 6.848345 8.111853 6.742987 8.160230 7.088868 5.605368 6.374153 4.743155 8.827936 3.832552 8.358307 2.413304 10.337435 0.000000 6.422179 4.913868 7.174837 7.321084 6.768191 4.219776 7.251200 4.511576 8.166093 2.889256 8.273129 3.291284 9.088573 2.181005 9.162803 1.106583 10.379334 7.200610 7.371956 8.357072 6.468532 7.872973 6.507656 4.975474 6.708798 5.397903 8.405083 2.833789 8.554687 3.533375 9.924574 1.784839 0.000000 6.441517 4.915345 6.914377 7.283546 7.151896 4.213298 6.642776 4.518563 7.994405 2.879219 7.502051 3.299173 8.723330 2.181348 8.525948 1.106398 9.614944 7.359213 7.095196 8.325204 7.060431 8.236676 6.957653 4.958546 5.979359 5.406855 8.455547 2.812560 7.574145 3.545097 9.633688 1.785287 1.779151 0.000000 6.449627 7.266514 4.918511 7.085536 7.016541 7.137111 4.643739 8.463380 4.082650 8.211171 3.476515 9.390109 2.669076 9.303942 2.180131 10.535358 1.103714 8.160978 7.090236 6.744189 8.111860 6.835769 6.848053 6.370140 5.605372 8.830926 4.743385 8.355323 3.832431 10.339981 2.413410 11.316955 11.038794 10.387310 0.000000 6.422344 7.174202 4.913799 6.769784 7.321541 7.247892 4.218603 8.167871 4.512585 8.270098 2.887533 9.090074 3.292708 9.162158 2.180963 10.378831 1.106556 7.874597 6.509613 6.470927 8.357577 7.202061 7.371805 6.703175 4.973766 8.408918 5.399548 8.549908 2.830664 9.927463 3.535747 11.037856 11.038319 10.190279 1.784883 0.000000 6.441252 6.913627 4.915160 7.153110 7.282778 6.639197 4.214143 7.996181 4.517491 7.498883 2.880597 8.724981 3.297840 8.525439 2.181339 9.614707 1.106418 8.237650 6.959775 7.062143 8.324443 7.359135 7.093602 5.973049 4.959881 8.459237 5.405371 7.569010 2.815165 9.636777 3.542905 10.386732 10.190547 9.312887 1.785267 1.779164 0.000000 0.8504440 0.2574556 0.2267454 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. 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 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= 9235 LenP2D= 30227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.53D-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 -658.535548072947 -658.672464442523 -0.136916369576 -658.888195975235 -0.215731532712 -658.884605273916 0.003590701320 -658.890497739371 -0.005892465455 -658.890760180242 -0.000262440871 -658.890770974746 -0.000010794504 -658.890839020835 -0.000068046088 -658.890839329423 -0.000000308588 -658.890839587408 -0.000000257985 -658.890839931851 -0.000000344444 -658.890839937783 -0.000000005932 -658.890839938055 -0.000000000272 -658.890839938082 -0.000000000027 -658.890839938089 -0.000000000007 -658.890839938 15 6.560706411632e+02 -3.816371776913e+03 1.357587676975e+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. -4.15875534e-04 -8.94036716e-02 -4.76053019e-04 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 -0.000013663 0.002337418 0.000009513 0.007514659 0.003908784 0.002033224 -0.007389912 0.004130417 -0.002120260 -0.000612437 0.002676626 0.002920564 0.000688825 0.002659161 -0.002915518 0.004943189 -0.001222045 -0.005237868 -0.004834185 -0.001358968 0.005315068 -0.000654890 0.005819362 0.005552608 0.000544267 0.005897896 -0.005453204 0.000398917 -0.001304098 -0.002276177 -0.000608880 -0.001261821 0.002339211 -0.002066898 0.001337390 0.001473261 0.002170247 0.001159569 -0.001410421 -0.006892076 -0.003104194 -0.001261306 0.006946853 -0.003089556 0.001090677 -0.009221050 -0.006601746 0.000085856 0.009110144 -0.006734058 -0.000084845 -0.005484831 0.005175740 0.000093158 -0.000317990 -0.003684885 0.004870610 0.004826081 0.002097363 -0.001850355 -0.004792815 0.002156026 0.001865927 0.005559637 0.005099451 -0.000070602 0.000276148 -0.003676300 -0.004876083 0.003216062 -0.000692230 -0.001541962 -0.003232122 -0.000645737 0.001520780 0.000922076 0.002630175 0.002620131 -0.000886286 0.002645044 -0.002631207 -0.001263489 -0.004726817 -0.003770170 0.001212047 -0.004761677 0.003752154 -0.005463227 0.000756494 0.003202735 0.005459712 0.000706798 -0.003211482 -0.003127550 0.002647328 0.002188428 0.000343461 -0.002251364 -0.004015336 -0.000902605 -0.004542454 0.003022130 0.003170114 0.002616066 -0.002170848 -0.000389614 -0.002265531 0.004000330 0.000852083 -0.004533625 -0.003058725 0.009221050 0.003605567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -658.896943597595 -658.897033840062 -0.000090242467 -658.897227611883 -0.000193771821 -658.897228363085 -0.000000751201 -658.897228130277 0.000000232808 -658.897228456352 -0.000000326076 -658.897228468073 -0.000000011721 -658.897228468286 -0.000000000214 -658.897228468338 -0.000000000052 -658.897228468334 0.000000000005 -658.897228468 10 6.552411143589e+02 -3.784414555205e+03 1.342095415096e+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 -9.920607 -9.907243 -9.907234 -9.903694 -9.903687 -9.895135 -9.895126 -9.894556 -9.894555 -9.894351 -9.894341 -9.893004 -9.892984 -9.887614 -9.887609 -9.881100 -9.881085 -0.781513 -0.766898 -0.734862 -0.689101 -0.673175 -0.664794 -0.664018 -0.614132 -0.611319 -0.609837 -0.547312 -0.535501 -0.532113 -0.515576 -0.489624 -0.450579 -0.427272 -0.410714 -0.406842 -0.394733 -0.387318 -0.381357 -0.377143 -0.367264 -0.366871 -0.362489 -0.361887 -0.352725 -0.338810 -0.335299 -0.327940 -0.318986 -0.316924 -0.306128 -0.302076 -0.296701 -0.292325 -0.281720 -0.276532 -0.270038 -0.218454 -0.215377 -0.208830 -0.195738 -0.033446 -0.028423 -0.025953 -0.022466 0.079265 0.091811 0.096731 0.097062 0.102323 0.105330 0.112701 0.119240 0.129253 0.137860 0.139057 0.141571 0.145465 0.156375 0.157425 0.163451 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1.515745 22.315828 22.397400 22.562401 22.570553 22.588293 22.591237 22.606362 22.629116 22.637272 22.652960 22.678341 22.691556 22.723528 22.736904 22.759165 22.801415 22.805657 15.958871 15.956425 15.956462 15.954715 15.955270 15.954698 15.954744 15.954314 15.954355 15.954592 15.954753 15.954140 15.954144 15.956140 15.956149 15.955474 15.956464 1.430596 1.484094 1.433498 1.523288 1.454467 1.579348 1.590198 1.349449 1.469992 1.508916 1.454166 1.434202 1.464416 1.456020 1.288738 1.024526 1.159040 1.213742 1.249058 1.339157 1.288952 1.115657 1.097885 0.918261 0.935903 1.183245 1.180820 1.099680 1.054464 1.129180 1.199154 1.321844 1.252925 1.119193 1.140689 1.145188 1.341296 1.355688 1.391811 1.462031 1.121070 1.138176 1.211549 1.267275 1.342946 1.429413 1.390830 1.461315 1.027014 1.420295 1.499605 1.183766 1.134782 1.098987 1.102558 1.180257 1.080162 1.087517 1.142693 1.245956 1.080540 1.185172 1.109833 1.163644 1.145827 1.288942 1.212054 1.307283 0.938410 0.892778 0.926127 1.026584 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57.397365 57.399195 57.395823 57.390115 57.389638 57.397307 57.396815 57.399164 57.398609 57.379765 57.384955 6.552411143589D+02 PT6083.600S Mon Mar 5 22:07:21 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 0.076592 0.422139 0.422142 -0.776857 -0.776920 -0.380836 -0.380930 -0.415959 -0.415965 -0.427881 -0.428507 -0.431415 -0.430786 0.462398 0.462377 -0.824063 -0.824059 0.209392 0.235601 0.238022 0.238030 0.209419 0.235597 0.259248 0.259222 0.240744 0.240802 0.234902 0.234935 0.232716 0.232700 0.224545 0.224815 0.234238 0.224558 0.224805 0.234240 0.00000 -9.89514 -9.89513 -9.89456 -9.89456 -9.89435 -9.89434 -9.89300 -9.89298 -9.88761 -9.88761 -9.88110 -9.88109 -0.78151 -0.76690 -0.73486 -0.68910 -0.67317 -0.66479 -0.66402 -0.61413 -0.61132 -0.60984 -0.54731 -0.53550 -0.53211 -0.51558 -0.48962 -0.45058 -0.42727 -0.41071 -0.40684 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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 -9.92061 -9.90724 -9.90723 -9.90369 -9.90369 -9.89514 -9.89513 -9.89456 -9.89456 -9.89435 -9.89434 -9.89300 -9.89298 -9.88761 -9.88761 -9.88110 -9.88109 -0.78151 -0.76690 -0.73486 -0.68910 -0.67317 -0.66479 -0.66402 -0.61413 -0.61132 -0.60984 -0.54731 -0.53550 -0.53211 -0.51558 -0.48962 -0.45058 -0.42727 -0.41071 -0.40684 -0.39473 -0.38732 -0.38136 -0.37714 -0.36726 -0.36687 -0.36249 -0.36189 -0.35273 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0.81422 0.72417 0.71751 0.92348 0.89826 0.88009 0.24177 0.21130 0.17282 1.17426 0.81422 0.72416 0.71758 0.92349 0.89796 0.88034 0.24121 0.21161 0.17318 1.17437 0.81398 0.75105 0.54571 0.90602 0.85148 0.85863 0.14337 0.12518 0.21773 1.17437 0.81398 0.75105 0.54569 0.90468 0.85294 0.85852 0.14550 0.12270 0.21808 1.17437 0.81399 0.74854 0.56851 0.88798 0.86240 0.86737 0.05875 0.22076 0.21720 1.17437 0.81399 0.74854 0.56858 0.88661 0.86401 0.86715 0.06067 0.21890 0.21713 1.17438 0.81402 0.74888 0.56693 0.89027 0.86223 0.86137 0.05558 0.22424 0.17787 1.17438 0.81402 0.74888 0.56695 0.88887 0.86382 0.86120 0.05695 0.22309 0.17760 1.17440 0.81402 0.74982 0.55737 0.89846 0.85010 0.86121 0.20732 0.15045 0.17770 1.17440 0.81402 0.74982 0.55737 0.89717 0.85153 0.86109 0.20863 0.14869 0.17815 1.17443 0.81405 0.75708 0.39812 0.87462 0.84271 0.85340 -0.09513 0.00068 -0.06138 1.17443 0.81405 0.75708 0.39813 0.87346 0.84402 0.85324 -0.09286 -0.00185 -0.06105 1.17420 0.81432 0.72345 0.72953 0.88823 0.91197 0.92927 0.18021 0.21209 0.24707 1.17420 0.81432 0.72345 0.72953 0.88890 0.91132 0.92926 0.18138 0.21097 0.24699 0.51235 0.27922 0.51220 0.25811 0.51119 0.25536 0.51119 0.25534 0.51234 0.27917 0.51219 0.25809 0.51615 0.23900 0.51615 0.23911 0.51874 0.23925 0.51876 0.23909 0.51651 0.25799 0.51651 0.25799 0.51716 0.25793 0.51716 0.25793 0.51151 0.26570 0.50803 0.26315 0.50814 0.26325 0.51151 0.26569 0.50804 0.26319 0.50812 0.26321 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 0.040168 0.441769 0.441736 -0.757883 -0.758024 -0.387524 -0.387509 -0.419876 -0.419954 -0.375796 -0.375775 -0.440848 -0.440859 0.441417 0.441349 -0.810343 -0.810319 0.208424 0.229689 0.233453 0.233468 0.208489 0.229717 0.244847 0.244739 0.242009 0.242155 0.225501 0.225499 0.224905 0.224914 0.222795 0.228821 0.228613 0.222793 0.228769 0.228670 0.00000 -8.07256816e-04 -9.23932392e-02 -6.51447553e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0021 -0.2348 -0.0017 0.2349 -94.1531 -98.5162 -99.9574 -0.0381 -3.2017 0.0293 3.3891 -0.9740 -2.4151 -0.0381 -3.2017 0.0293 -2.1846 -10.0750 0.0633 -0.0732 -32.4323 -0.3048 -0.5510 -3.7136 0.2347 -16.0456 -4829.5945 -1342.8079 -604.6479 11.3128 -41.2413 12.3427 -1.4462 36.8123 -1.2415 -1043.3430 -917.7155 -321.1444 0.2213 26.0740 4.1579 0 -658.8972285 5.829E-9 1.932E-5 2.5197186,-0.7241175,-1.7956012,-0.0283534,-2.3803964,0.0217524 C01 [X(C17H20)] -0.0008073 -0.0923932 -0.0006514 @ 0.000003517 0.000033392 0.000007473 -0.000027049 0.000009767 0.000024502 0.000012948 0.000001437 -0.000029622 -0.000009113 -0.000023479 -0.000028378 0.000023029 -0.000022786 0.000024182 -0.000004036 -0.000018717 0.000000039 -0.000000383 -0.000018855 0.000002838 0.000056018 0.000015631 -0.000007281 -0.000060434 0.000027805 0.000011977 0.000011081 -0.000008723 -0.000032085 -0.000010334 -0.000007997 0.000031146 -0.000046443 -0.000025176 -0.000002866 0.000046288 -0.000023545 0.000000669 -0.000016754 0.000038220 0.000062125 0.000017264 0.000037764 -0.000062297 0.000034109 0.000013220 -0.000024392 -0.000035992 0.000013425 0.000020864 0.000006440 -0.000002587 0.000006586 0.000005624 0.000004721 0.000015621 0.000002074 0.000001239 0.000007346 -0.000002555 0.000000291 -0.000003374 -0.000005788 0.000000949 -0.000006955 0.000000092 0.000011163 -0.000013068 -0.000005585 0.000000005 -0.000007473 0.000006780 0.000001896 0.000008742 0.000000033 0.000001408 -0.000000438 -0.000004552 0.000010463 -0.000000255 0.000010505 -0.000001898 0.000002379 -0.000008958 -0.000002065 -0.000004805 0.000006638 -0.000011126 -0.000006598 -0.000007315 -0.000006184 0.000007436 -0.000002347 -0.000005184 0.000006461 -0.000003809 -0.000006745 0.000002556 -0.000017179 -0.000015310 0.000001794 0.000003574 -0.000002882 -0.000007156 0.000006606 -0.000006418 -0.000004302 0.000016006 -0.000013113 -0.000003394 204.18189999999993 AuxInfo=1/0/N:16,17,4,5,10,12,11,13,6,8,7,9,14,15,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37CC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s2;s3;s6;s7;s8;s9;s10s12;s11s13;s14;s15;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000264852 EM64L-G09RevD.01 5-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:16,17,4,5,10,12,11,13,6,8,7,9,14,15,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37CC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s2;s3;s6;s7;s8;s9;s10s12;s11s13;s14;s15;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22261.inp" -scrdir="/scratch/" chk=000264852-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 000264852 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| 0.000081 0.000027 0.025528 0.009740 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.844666e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1128.1808128346 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:16,17,4,5,10,12,11,13,6,8,7,9,14,15,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37CC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s2;s3;s6;s7;s8;s9;s10s12;s11s13;s14;s15;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.549885 0.000000 1.549891 2.539373 0.000000 1.558120 2.579547 2.504833 0.000000 1.558173 2.504579 2.579703 2.516276 0.000000 2.566386 1.422067 3.017051 3.896952 3.150652 0.000000 2.566462 3.018026 1.422069 3.150051 3.897243 3.391176 0.000000 2.608784 1.415341 3.737442 2.937335 3.516432 2.424530 3.951149 0.000000 2.608725 3.736389 1.415337 3.518026 2.937110 3.948326 2.424554 5.032536 0.000000 3.874650 2.468057 4.365733 5.043785 4.410089 1.407896 4.499596 2.807824 5.314433 0.000000 3.874696 4.366225 2.468023 4.410152 5.043936 4.498541 1.407886 5.317157 2.807813 5.515147 0.000000 3.907339 2.466221 4.895272 4.350484 4.683452 2.803185 4.937955 1.415876 6.167192 2.424164 6.203281 0.000000 3.907321 4.894313 2.466222 4.685158 4.350260 4.934719 2.803243 6.167746 1.415866 6.200158 2.424206 7.224163 0.000000 4.432786 2.884374 5.179924 5.257127 5.076648 2.464112 5.196696 2.467781 6.314612 1.420945 6.316496 1.414629 7.267119 0.000000 4.432773 5.179566 2.884317 5.077675 5.257047 5.194186 2.464111 6.316277 2.467733 6.314530 1.420958 7.268663 1.414628 7.295698 0.000000 5.951982 4.403850 6.652089 6.738063 6.536416 3.857501 6.566644 3.866617 7.758355 2.559106 7.586345 2.561090 8.641249 1.519487 8.590632 0.000000 5.951989 6.651624 4.403807 6.537638 6.737993 6.563764 3.857444 7.760112 3.866640 7.583876 2.559026 8.642864 2.561169 8.590405 1.519500 9.798910 0.000000 2.213932 2.878469 3.486752 1.105714 2.720479 4.259869 4.180472 2.848771 4.452243 5.254540 5.485407 4.198090 5.701012 5.258375 6.163621 6.676030 7.634114 0.000000 2.217965 2.838499 2.787771 1.104556 3.499872 4.143947 2.898814 2.927450 3.976033 5.156925 4.110899 4.245948 4.934292 5.227864 5.017458 6.648499 6.403824 1.794748 0.000000 2.190094 3.526844 2.696152 1.104357 2.781823 4.728798 3.450947 4.032834 3.326076 5.975970 4.490700 5.447676 4.400493 6.306154 4.917051 7.802127 6.306584 1.786745 1.784210 0.000000 2.190182 2.695859 3.526990 2.781733 1.104366 3.451951 4.729078 3.323541 4.032673 4.490819 5.976132 4.397851 5.447503 4.915615 6.306105 6.304839 7.802085 2.529480 3.775897 3.203895 0.000000 2.214102 3.486639 2.878897 2.720746 1.105728 4.180979 4.260027 4.451001 2.849726 5.485361 5.254803 5.699588 4.198931 6.162752 5.258897 7.633012 6.676662 2.971650 3.772861 2.529877 1.786665 0.000000 2.217949 2.787306 2.838613 3.499844 1.104567 2.899337 4.144619 3.974125 2.926203 4.110498 5.157190 4.932062 4.244750 5.015876 5.227339 6.402009 6.647879 3.772505 4.385560 3.776066 1.784144 1.794871 0.000000 2.746858 2.178963 2.756762 4.255002 3.105596 1.096880 3.272351 3.421514 3.337612 2.167987 4.160236 3.899863 4.213271 3.450374 4.592756 4.726287 5.907519 4.771613 4.602077 4.889617 3.668150 4.007527 2.564896 0.000000 2.746957 2.758821 2.178972 3.103811 4.255443 3.274106 1.096886 3.341791 3.421534 4.163472 2.168006 4.218442 3.899925 4.597512 3.450394 5.912742 4.726226 4.006048 2.562498 3.665698 4.890043 4.771537 4.603296 3.490352 0.000000 2.837501 2.182545 4.059916 2.551182 3.754718 3.427627 4.273558 1.094839 5.364583 3.902299 5.651747 2.164756 6.520893 3.444612 6.670889 4.725195 8.119200 2.217403 2.437078 3.630823 3.455665 4.512455 4.457822 4.341860 3.626532 0.000000 2.837206 4.058123 2.182421 3.756663 2.550493 4.270090 3.427562 5.363313 1.094816 5.647909 3.902269 6.518768 2.164819 6.667709 3.444615 8.115701 4.725330 4.514017 4.459956 3.459092 3.630267 2.218752 2.434519 3.622347 4.341763 5.671604 0.000000 4.735750 3.455047 5.021726 6.018315 5.139855 2.169817 5.121444 3.905397 5.788967 1.097657 5.949094 3.422634 6.533965 2.180151 6.630370 2.762370 7.779335 6.282064 6.152612 6.891464 5.287910 6.187011 4.639301 2.486123 4.893507 4.999932 6.103168 0.000000 4.735829 5.022651 3.455021 5.139506 6.018547 5.121041 2.169808 5.792467 3.905382 5.950085 1.097653 6.538318 3.422661 6.633629 2.180157 7.783405 2.762217 6.186725 4.639157 5.287141 6.891712 6.282206 6.153170 4.890830 2.486156 6.107685 4.999898 6.345633 0.000000 4.781954 3.451512 5.828893 4.955069 5.553608 3.900412 5.798456 2.175058 7.141903 3.423122 7.057624 1.097306 8.201471 2.173832 8.193484 2.767684 9.552285 4.645726 4.745543 6.055992 5.144042 6.522095 5.898349 4.997097 4.976705 2.477021 7.495131 4.336188 7.307990 0.000000 4.781961 5.827589 3.451549 5.555798 4.954766 5.794622 3.900476 7.141964 2.175106 7.053524 3.423150 8.200698 1.097311 8.190935 2.173816 9.549445 2.767776 6.524012 5.901084 5.147523 6.055748 4.646810 4.743872 4.971064 4.997164 7.496943 2.477222 7.302435 4.336190 9.198121 0.000000 6.449623 4.918501 7.266739 7.016552 7.084682 4.643746 7.139203 4.082581 8.461794 3.476566 8.212868 2.668992 9.388561 2.180144 9.303819 1.103730 10.534977 6.835285 6.848345 8.111853 6.742987 8.160230 7.088869 5.605368 6.374154 4.743155 8.827936 3.832552 8.358308 2.413304 10.337435 0.000000 6.422179 4.913868 7.174837 7.321084 6.768192 4.219775 7.251200 4.511577 8.166093 2.889255 8.273129 3.291284 9.088573 2.181006 9.162803 1.106584 10.379334 7.200611 7.371956 8.357072 6.468532 7.872973 6.507656 4.975474 6.708798 5.397902 8.405082 2.833788 8.554687 3.533375 9.924574 1.784839 0.000000 6.441517 4.915345 6.914377 7.283546 7.151896 4.213298 6.642776 4.518564 7.994405 2.879219 7.502050 3.299172 8.723331 2.181348 8.525948 1.106398 9.614945 7.359214 7.095196 8.325204 7.060431 8.236676 6.957653 4.958547 5.979359 5.406855 8.455547 2.812559 7.574145 3.545097 9.633688 1.785286 1.779150 0.000000 6.449627 7.266514 4.918511 7.085536 7.016541 7.137112 4.643740 8.463381 4.082651 8.211171 3.476516 9.390109 2.669076 9.303942 2.180132 10.535358 1.103714 8.160978 7.090236 6.744190 8.111861 6.835769 6.848052 6.370140 5.605372 8.830926 4.743385 8.355324 3.832431 10.339981 2.413410 11.316955 11.038794 10.387310 0.000000 6.422344 7.174202 4.913798 6.769784 7.321541 7.247891 4.218602 8.167871 4.512585 8.270098 2.887534 9.090073 3.292707 9.162158 2.180963 10.378830 1.106556 7.874597 6.509613 6.470927 8.357578 7.202061 7.371804 6.703175 4.973766 8.408918 5.399547 8.549908 2.830664 9.927463 3.535747 11.037856 11.038319 10.190279 1.784883 0.000000 6.441253 6.913628 4.915160 7.153110 7.282779 6.639197 4.214143 7.996182 4.517491 7.498883 2.880597 8.724981 3.297841 8.525440 2.181339 9.614707 1.106418 8.237650 6.959775 7.062144 8.324444 7.359136 7.093602 5.973049 4.959881 8.459237 5.405371 7.569010 2.815166 9.636777 3.542905 10.386732 10.190546 9.312887 1.785267 1.779164 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:16,17,4,5,10,12,11,13,6,8,7,9,14,15,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37CC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s2;s3;s6;s7;s8;s9;s10s12;s11s13;s14;s15;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8504440 0.2574556 0.2267454 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= 9235 LenP2D= 30227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.53D-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 -658.565155310097 -658.692580813923 -0.127425503826 -658.895321697061 -0.202740883138 -658.892545213945 0.002776483116 -658.896858625977 -0.004313412032 -658.897053731774 -0.000195105797 -658.897062847123 -0.000009115349 -658.897065652315 -0.000002805193 -658.897219469770 -0.000153817454 -658.897220045438 -0.000000575668 -658.897219969054 0.000000076383 -658.897220101555 -0.000000132501 -658.897220106511 -0.000000004956 -658.897220106667 -0.000000000156 -658.897220106714 -0.000000000047 -658.897220106705 0.000000000010 -658.897220107 16 6.552411749280e+02 -3.784414577904e+03 1.342095370035e+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=250140782. 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= 3.57D+02 8.52D+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= 6.49D+01 1.37D+00. 111 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 2.80D-01 5.34D-02. 111 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 4.72D-05 6.91D-04. 58 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 6.63D-09 6.70D-06. 4 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 3.21D-13 3.96D-08. 3 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 3.68D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 509 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.075 0.049 165.268 -16.362 -0.016 143.552 372.465 0.154 299.001 -54.823 -0.061 284.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2694.800S Mon Mar 5 22:18:45 2018 -9.92061 -9.90725 -9.90724 -9.90369 -9.90368 -9.89514 -9.89513 -9.89456 -9.89455 -9.89435 -9.89434 -9.89300 -9.89298 -9.88761 -9.88761 -9.88110 -9.88109 -0.78151 -0.76690 -0.73486 -0.68910 -0.67318 -0.66480 -0.66402 -0.61413 -0.61132 -0.60984 -0.54731 -0.53550 -0.53211 -0.51558 -0.48962 -0.45057 -0.42727 -0.41071 -0.40684 -0.39473 -0.38732 -0.38136 -0.37714 -0.36726 -0.36687 -0.36249 -0.36189 -0.35273 -0.33881 -0.33530 -0.32794 -0.31899 -0.31693 -0.30613 -0.30208 -0.29670 -0.29233 -0.28172 -0.27653 -0.27004 -0.21846 -0.21538 -0.20883 -0.19574 -0.03345 -0.02842 -0.02595 -0.02247 0.07927 0.09181 0.09673 0.09706 0.10233 0.10533 0.11270 0.11924 0.12925 0.13786 0.13906 0.14157 0.14546 0.15637 0.15742 0.16345 0.16586 0.16987 0.17798 0.17829 0.18433 0.18505 0.18580 0.19342 0.19574 0.19711 0.20364 0.21824 0.22280 0.23061 0.23936 0.25224 0.25238 0.25423 0.26893 0.26975 0.28161 0.29129 0.29638 0.29671 0.30898 0.30902 0.32913 0.33599 0.33648 0.35109 0.35771 0.36289 0.36324 0.36604 0.36914 0.38032 0.38225 0.38238 0.40085 0.40280 0.40904 0.41877 0.42310 0.42771 0.43019 0.43955 0.44609 0.44640 0.45404 0.46290 0.46974 0.47861 0.48184 0.48897 0.51261 0.51535 0.52877 0.54377 0.54798 0.55935 0.59103 0.59501 0.63018 0.64222 0.64373 0.64879 0.66576 0.67474 0.69270 0.74118 0.75076 0.77939 0.78248 0.81127 0.81748 0.89143 0.89878 0.90010 0.91643 0.92343 0.93598 0.96443 0.97675 0.97937 1.00383 1.00938 1.02126 1.04802 1.06413 1.06711 1.06758 1.07273 1.09159 1.09772 1.11930 1.12204 1.13747 1.13829 1.15550 1.18008 1.18528 1.20370 1.24086 1.27593 1.28422 1.30836 1.35999 1.36441 1.46041 1.48636 1.51282 1.51575 22.31583 22.39740 22.56240 22.57055 22.58829 22.59124 22.60636 22.62912 22.63727 22.65296 22.67834 22.69156 22.72353 22.73690 22.75916 22.80142 22.80566 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 0.040095 0.441747 0.441761 -0.757891 -0.758021 -0.387524 -0.387542 -0.419804 -0.419904 -0.375774 -0.375764 -0.440840 -0.440840 0.441378 0.441315 -0.810353 -0.810324 0.208434 0.229693 0.233458 0.233472 0.208494 0.229718 0.244830 0.244738 0.242003 0.242151 0.225500 0.225502 0.224900 0.224908 0.222800 0.228825 0.228618 0.222797 0.228772 0.228673 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 0.040095 0.441747 0.441761 -0.086306 -0.086338 -0.142694 -0.142804 -0.177801 -0.177754 -0.150274 -0.150262 -0.215941 -0.215933 0.441378 0.441315 -0.130109 -0.130081 0.00000 1.34249905e-04 -9.23454362e-02 4.15541120e-04 2.33075181e+02 4.85805683e-02 1.65267978e+02 -1.63623548e+01 -1.64118409e-02 1.43552250e+02 -9.7006 -3.9982 -0.0004 0.0002 0.0004 13.5431 34.5392 40.3600 48.9140 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 34.5041 40.1253 48.8738 49.7961 58.0574 96.6755 146.4032 178.4408 212.5961 251.7749 258.2969 273.2510 302.4381 314.1283 317.8576 348.3998 350.9838 372.1723 404.2433 407.1848 440.6537 468.6116 525.0035 551.5556 562.7726 624.6630 638.9230 640.0903 729.4410 735.7197 742.3818 797.6150 813.4321 828.8456 829.4158 850.3837 852.4700 917.2922 931.4963 955.4924 955.9222 975.9269 976.2511 984.3707 985.4494 1004.5030 1012.3598 1016.0232 1047.4369 1047.4640 1085.0227 1112.0650 1116.5000 1131.1282 1159.9971 1200.3451 1201.3299 1225.5978 1226.8295 1229.6190 1246.3162 1313.4263 1313.9332 1362.1171 1365.9509 1376.1918 1395.9579 1396.7845 1396.9463 1406.2740 1406.6983 1463.8155 1470.2847 1470.3171 1472.2532 1474.8026 1474.8285 1484.4901 1487.7499 1507.0354 1507.9445 1579.4507 1583.1818 1624.2913 1626.0915 2974.0477 2974.2071 2976.6900 2980.1232 3052.1053 3052.1563 3072.1989 3075.1230 3080.4187 3080.5405 3083.0832 3084.9387 3108.7357 3108.8333 3115.9227 3116.0275 3133.5084 3133.8907 3151.9432 3152.1851 3.5299 3.6364 1.2340 1.0585 2.4091 3.0833 3.6117 3.4404 2.7805 3.0492 2.9486 1.2407 1.2965 2.4919 2.0916 2.8647 3.0332 2.8630 2.8420 2.8477 3.2977 3.0598 3.7368 2.7080 2.8910 4.2672 6.9040 6.8053 3.1858 2.8398 2.6658 5.1210 3.7276 1.5503 1.5329 1.2530 1.2558 2.3378 1.4909 1.3583 1.3179 1.3765 1.3754 1.4304 1.4160 1.4228 3.1564 2.5140 1.5493 1.5488 2.0683 2.3405 1.8808 1.3240 2.0667 1.1282 1.1377 3.5752 2.9550 2.5485 3.1915 1.3112 1.2868 5.2038 5.1296 1.2031 1.2368 1.2415 1.2437 3.0166 2.9150 1.0611 1.0466 1.0464 1.0696 1.0973 1.0994 1.0695 1.0502 2.4347 2.5433 5.7494 5.9051 6.3219 6.3405 1.0370 1.0370 1.0348 1.0355 1.0976 1.0976 1.0997 1.0997 1.0989 1.0989 1.0998 1.0996 1.0870 1.0868 1.0887 1.0886 1.0959 1.0960 1.0941 1.0941 0.0025 0.0034 0.0017 0.0015 0.0048 0.0170 0.0456 0.0645 0.0740 0.1139 0.1159 0.0546 0.0699 0.1449 0.1245 0.2049 0.2202 0.2337 0.2736 0.2782 0.3773 0.3959 0.6068 0.4854 0.5395 0.9810 1.6605 1.6428 0.9987 0.9057 0.8656 1.9195 1.4532 0.6275 0.6213 0.5338 0.5377 1.1590 0.7622 0.7306 0.7095 0.7724 0.7723 0.8166 0.8102 0.8459 1.9060 1.5290 1.0015 1.0012 1.4346 1.7054 1.3814 0.9981 1.6385 0.9577 0.9674 3.1641 2.6205 2.2703 2.9208 1.3327 1.3089 5.6885 5.6391 1.3425 1.4200 1.4271 1.4300 3.5149 3.3985 1.3396 1.3330 1.3328 1.3660 1.4062 1.4089 1.3886 1.3695 3.2579 3.4074 8.4506 8.7204 9.8272 9.8778 5.4042 5.4047 5.4021 5.4184 6.0241 6.0243 6.1154 6.1269 6.1435 6.1440 6.1595 6.1656 6.1891 6.1888 6.2276 6.2277 6.3398 6.3420 6.4040 6.4054 0.0451 0.2523 0.2842 0.5285 0.0000 1.0491 0.3891 0.5489 0.5208 0.7485 0.2211 0.0056 0.1756 0.8889 0.5232 0.0215 0.5655 0.1272 0.1621 0.0121 3.4144 3.0125 1.8236 28.6323 17.0127 1.1363 0.0833 0.0044 3.9963 4.4669 2.5627 0.0131 5.0666 29.6056 49.1843 0.4401 0.6248 3.7452 1.4489 0.9523 2.5686 0.0198 0.5408 1.6632 0.9202 0.9795 21.6327 7.6215 13.3160 9.7359 23.7208 2.3446 11.5876 5.5712 4.3450 10.9897 1.3138 2.8953 0.1884 4.1751 22.7980 1.1032 0.1371 8.6429 0.0210 21.0861 11.0090 9.9951 7.0906 4.3164 2.5633 3.0132 12.9007 12.3296 14.3148 15.2908 6.3545 5.5684 14.6691 63.8246 20.4429 3.3376 0.6394 0.1416 0.2715 63.5906 29.2568 24.7015 26.8287 22.9405 21.7716 5.8637 63.7333 18.9179 18.2858 41.6426 39.6976 17.0817 11.4899 48.6447 1.0081 14.8162 32.1040 16.4960 10.1752 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 0.00 0.00 0.07 0.01 0.01 0.04 0.01 -0.01 0.04 -0.01 0.02 0.08 -0.02 -0.02 0.08 0.09 0.09 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