Gaussian 09 GINC-KIMIK2021 CBGUSER 000079879 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:5,4,7,6,9,8,11,10,13,12,15,14,3,1,2/CRV:11.2,12.3,13.1,15.1/rA:36OO1N1CCCCCCCCCCC3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s2s12;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32431.inp" -scrdir="/scratch/" chk=000079879.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000079879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 4 4 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 36 14 15 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 1.3589 0.9809 1.223 1.1602 1.5304 1.5306 1.0967 1.097 1.5299 1.0968 1.0966 1.5287 1.0967 1.0965 1.5318 1.0969 1.097 1.5338 1.0973 1.0966 1.5344 1.0968 1.0975 1.5302 1.0971 1.0969 1.5294 1.0979 1.0971 1.5131 1.0956 1.0962 1.4688 1.0961 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 1 1 2 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 36 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 2 12 12 111.8625 111.2862 109.6427 109.4911 109.64 109.5146 107.1749 111.2264 109.6322 109.719 109.3939 109.6028 107.1773 111.2544 109.6333 109.7587 109.3764 109.5524 107.175 113.4579 109.5284 109.1512 108.8259 108.9071 106.751 114.1749 109.1515 108.656 108.784 109.2766 106.5219 115.8933 107.8062 108.7622 109.4466 108.2521 106.2655 114.3056 108.9714 108.777 109.295 108.5219 106.6969 115.3241 108.5381 108.602 109.0683 108.5093 106.4399 113.857 109.7887 108.8376 107.3984 108.7845 108.0154 112.3325 109.0224 109.502 109.3351 109.5992 106.8981 122.9344 111.476 125.5715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 3 3 15 15 13 13 1 1 -1 -2 180.123 estimate D2E/DX2|estimate D2E/DX2 179.9569 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 36 36 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 32 32 33 33 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 2 12 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 1 2 1 2 1 2 -0.5842 -179.1165 178.6493 57.5338 -59.9144 -59.8798 179.0047 61.5565 57.438 -63.6775 178.8743 -178.6595 -57.547 59.9224 59.868 -179.0195 -61.5501 -57.462 63.6505 -178.88 -178.7183 -56.9056 59.639 -57.4632 64.3495 -179.106 59.7776 -178.4097 -61.8651 178.8064 -59.2199 56.5648 57.5436 179.5173 -64.698 -59.6551 62.3185 178.1033 -176.3978 60.604 -54.2176 61.3986 -61.5996 -176.4212 -54.6188 -177.617 67.5614 -178.6541 -56.0621 59.8993 59.1707 -178.2373 -62.276 -56.7529 65.8392 -178.1995 -177.1882 -54.512 60.817 -55.0558 67.6205 -177.0505 60.3616 -176.9622 -61.6331 65.1025 -174.4608 -56.4243 -57.3133 63.1234 -178.8401 -173.3105 -52.8737 65.1628 61.8331 -176.8184 -60.1855 -60.5601 60.7883 177.4213 -176.1224 -54.774 61.8589 -151.8602 29.6543 86.37 -92.1155 -30.304 151.2105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43743 LenC2= 7029 LenP2D= 22488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.23D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00251 0.00315 0.00322 0.00356 0.00362 0.00364 0.00375 0.00385 0.00393 0.02233 0.03444 0.03458 0.03469 0.03475 0.03480 0.03485 0.03511 0.03543 0.03712 0.04491 0.04640 0.04795 0.04812 0.04815 0.04820 0.04821 0.04855 0.04934 0.05107 0.05164 0.05947 0.07123 0.08069 0.08317 0.08337 0.08407 0.08428 0.08436 0.08443 0.08459 0.08588 0.09524 0.12170 0.12197 0.12242 0.12261 0.12272 0.12287 0.12299 0.12315 0.13249 0.15068 0.16052 0.16328 0.19778 0.21629 0.21881 0.21913 0.21916 0.21926 0.21960 0.22656 0.23081 0.23431 0.23745 0.25447 0.28905 0.29078 0.29090 0.29307 0.29375 0.29418 0.29515 0.29647 0.31080 0.31759 0.33790 0.33921 0.33933 0.33973 0.33997 0.34012 0.34020 0.34024 0.34025 0.34031 0.34040 0.34045 0.34049 0.34059 0.34073 0.34097 0.34107 0.34134 0.34197 0.35627 0.36090 0.41398 0.51182 0.85573 1.23494 RFO step: Lambda=-2.30538020D-07. 1 2 3 0.00205724 0.00000333 0.00000000 0.00000267 0.00000090 0.00000090 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 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 2.65795 1.88218 2.36240 2.25565 2.91998 2.92013 2.09834 2.09741 2.92027 2.09722 2.09809 2.91910 2.09721 2.09874 2.91993 2.09756 2.09843 2.92063 2.09887 2.09310 2.91703 2.09492 2.09800 2.91393 2.09191 2.09414 2.94016 2.09201 2.09370 2.86878 2.09517 2.09065 2.78691 2.09182 2.09279 1.90304 1.97507 1.90827 1.90772 1.90790 1.90572 1.85534 1.97771 1.90675 1.90732 1.90582 1.90766 1.85454 1.97671 1.90565 1.90717 1.90428 1.91023 1.85590 1.97276 1.90635 1.90721 1.90758 1.91065 1.85562 1.96602 1.90790 1.90592 1.90949 1.90587 1.86596 1.96784 1.90886 1.90815 1.90900 1.90954 1.85717 1.98276 1.90542 1.90805 1.90485 1.89228 1.86697 1.98184 1.91650 1.91555 1.90482 1.87642 1.86474 1.97851 1.93453 1.94765 1.86192 1.88844 1.84594 1.97268 1.92400 1.91728 1.88857 1.89052 1.86742 2.12180 1.93509 2.22613 3.13242 3.14897 0.01167 -3.11120 3.13491 1.00585 -1.01643 -1.01724 3.13689 1.11460 1.00708 -1.12198 3.13892 -3.13599 -1.01038 1.01284 1.01595 3.14156 -1.11841 -1.00703 1.11858 -3.14139 3.13730 -1.01822 1.00508 -1.01631 1.11136 3.13466 1.00565 3.13332 -1.12657 -3.14139 -1.01471 1.02113 1.01542 -3.14109 -1.10525 -1.00874 1.11795 -3.12940 3.13355 1.00559 -1.02149 1.00657 -1.12138 3.13471 -1.01934 3.13589 1.10881 3.13440 -1.01850 1.01835 1.00862 3.13890 -1.10743 -1.02809 1.10219 3.13905 3.12366 -1.02172 1.02317 -1.03164 1.10616 -3.13213 0.99630 3.13410 -1.10419 1.22550 -2.96448 -0.91197 -0.90510 1.18810 -3.04258 -2.93284 -0.83964 1.21287 1.09499 -3.07227 -1.01861 -1.04925 1.06668 3.12033 -3.06573 -0.94980 1.10385 -2.93984 0.22188 1.20926 -1.91221 -0.76986 2.39185 -0.00010 0.00002 0.00024 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00005 -0.00002 -0.00001 -0.00008 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00008 0.00001 0.00003 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00008 -0.00006 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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-0.00004 0.00019 -0.00023 0.00017 0.00001 0.00034 -0.00022 -0.00006 0.00003 0.00012 -0.00007 -0.00005 -0.00010 0.00008 -0.00016 0.00049 -0.00032 -0.00003 0.00020 -0.00011 -0.00046 0.00017 0.00009 0.00031 0.00038 0.00029 0.00051 0.00011 0.00002 0.00024 -0.00057 -0.00049 -0.00069 -0.00077 -0.00069 -0.00089 -0.00052 -0.00044 -0.00064 0.00167 0.00168 0.00159 0.00175 0.00176 0.00167 0.00155 0.00156 0.00147 -0.00035 -0.00037 -0.00021 -0.00045 -0.00046 -0.00031 -0.00013 -0.00015 0.00001 0.00161 0.00186 0.00150 0.00155 0.00180 0.00144 0.00176 0.00201 0.00165 -0.00048 -0.00111 -0.00098 -0.00048 -0.00111 -0.00097 -0.00055 -0.00118 -0.00105 0.00036 0.00029 0.00045 0.00019 0.00012 0.00028 0.00042 0.00036 0.00051 -0.00030 0.00011 0.00016 0.00023 0.00064 0.00068 0.00019 0.00060 0.00065 0.00085 0.00089 0.00101 0.00100 0.00104 0.00116 0.00078 0.00082 0.00094 -0.00413 -0.00452 -0.00444 -0.00483 -0.00444 -0.00483 2.65749 1.88225 2.36285 2.25570 2.91989 2.92005 2.09838 2.09743 2.92020 2.09726 2.09813 2.91916 2.09724 2.09877 2.92001 2.09755 2.09843 2.92056 2.09879 2.09307 2.91711 2.09484 2.09790 2.91387 2.09187 2.09415 2.94032 2.09194 2.09365 2.86854 2.09520 2.09068 2.78696 2.09179 2.09281 1.90278 1.97517 1.90834 1.90770 1.90797 1.90573 1.85509 1.97781 1.90676 1.90733 1.90583 1.90771 1.85435 1.97704 1.90559 1.90724 1.90420 1.91011 1.85573 1.97311 1.90630 1.90721 1.90743 1.91052 1.85557 1.96574 1.90800 1.90603 1.90957 1.90584 1.86599 1.96751 1.90893 1.90826 1.90893 1.90957 1.85738 1.98292 1.90517 1.90824 1.90441 1.89247 1.86711 1.98181 1.91638 1.91553 1.90485 1.87638 1.86494 1.97829 1.93470 1.94765 1.86226 1.88822 1.84588 1.97271 1.92412 1.91721 1.88852 1.89042 1.86750 2.12163 1.93558 2.22581 3.13240 3.14917 0.01156 -3.11166 3.13508 1.00594 -1.01613 -1.01686 3.13718 1.11511 1.00718 -1.12196 3.13916 -3.13656 -1.01087 1.01215 1.01518 3.14088 -1.11929 -1.00756 1.11814 3.14116 3.13897 -1.01654 1.00667 -1.01456 1.11312 3.13633 1.00720 3.13487 -1.12510 3.14144 -1.01508 1.02092 1.01497 -3.14155 -1.10555 -1.00887 1.11780 -3.12939 3.13516 1.00746 -1.01999 1.00812 -1.11959 3.13615 -1.01758 3.13790 1.11046 3.13392 -1.01961 1.01737 1.00814 3.13780 -1.10840 -1.02864 1.10101 3.13800 3.12402 -1.02143 1.02362 -1.03146 1.10628 -3.13186 0.99673 3.13446 -1.10367 1.22521 -2.96437 -0.91182 -0.90487 1.18873 -3.04190 -2.93265 -0.83904 1.21352 1.09584 -3.07138 -1.01760 -1.04825 1.06771 3.12150 -3.06495 -0.94899 1.10480 -2.94397 0.21736 1.20481 -1.91704 -0.77431 2.38702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000025 0.009504 0.002057 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.111322e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 4 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 36 14 15 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 1.4065 0.996 1.2501 1.1936 1.5452 1.5453 1.1104 1.1099 1.5453 1.1098 1.1103 1.5447 1.1098 1.1106 1.5452 1.11 1.1104 1.5455 1.1107 1.1076 1.5436 1.1086 1.1102 1.542 1.107 1.1082 1.5559 1.107 1.1079 1.5181 1.1087 1.1063 1.4748 1.1069 1.1075 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 1 1 2 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 36 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 2 12 12 109.0364 113.1634 109.3359 109.3041 109.3145 109.1894 106.303 113.3145 109.2487 109.2812 109.1953 109.301 106.2573 113.2572 109.1857 109.2731 109.1071 109.4483 106.335 113.0307 109.2258 109.2753 109.2963 109.472 106.3191 112.6446 109.3148 109.2012 109.4059 109.198 106.9114 112.7489 109.3696 109.3291 109.3776 109.4084 106.4079 113.604 109.1726 109.3229 109.1396 108.4198 106.9695 113.551 109.8072 109.7528 109.138 107.5111 106.8419 113.3603 110.8404 111.5919 106.6802 108.1998 105.7646 113.0262 110.2369 109.852 108.2073 108.3189 106.9955 121.5699 110.8722 127.5478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 A65 3 15 13 1 -1 179.4747 -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 36 36 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 32 32 33 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 2 12 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 1 2 1 2 1 0.6684 -178.2588 179.6171 57.631 -58.2374 -58.2835 179.7304 63.862 57.7012 -64.2849 179.8467 -179.6788 -57.8903 58.0314 58.2099 179.9984 -64.0799 -57.6987 64.0898 180.0115 179.7539 -58.3396 57.5866 -58.2302 63.6763 179.6025 57.6194 179.5259 -64.5478 180.0115 -58.1386 58.5064 58.179 -179.971 -63.3261 -57.7963 64.0536 -179.3015 179.5393 57.6163 -58.5272 57.6724 -64.2506 179.6059 -58.4036 179.6734 63.5299 179.5878 -58.3558 58.3473 57.7894 179.8458 -63.4511 -58.9053 63.1511 179.8542 178.9727 -58.5403 58.6235 -59.1088 63.3781 -179.458 57.084 179.571 -63.2651 70.2162 -169.8524 -52.2521 -51.8585 68.073 -174.3268 -168.0394 -48.1079 69.4924 62.7386 -176.0279 -58.3621 -60.1174 61.1162 178.782 -175.6532 -54.4196 63.2462 -168.4404 12.7125 69.2852 -109.5618 -44.1099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:5,4,7,6,9,8,11,10,13,12,15,14,3,1,2/CRV:11.2,12.3,13.1,15.1/rA:36OO1N1CCCCCCCCCCC3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s2s12;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269187 0.000000 13.244569 11.682554 0.000000 6.382653 5.424853 7.327939 0.000000 7.844694 6.691429 5.976121 1.530416 0.000000 5.614631 4.538062 8.308449 1.530649 2.527026 0.000000 8.776571 7.733313 5.159995 2.525538 1.529937 3.886449 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13230 0.85942 0.95317 0.86533 1.18639 1.18863 1.10093 0.41053 0.39254 0.30763 1.13248 0.85921 0.97459 0.83717 1.10459 1.09943 1.19622 0.37316 0.22596 0.42154 1.16035 0.82967 0.94761 0.72269 0.83165 1.03983 0.87471 0.21661 0.16923 0.20431 1.17426 0.81419 0.72513 0.60449 0.86747 0.92278 0.88377 0.05080 0.21402 0.13817 1.17426 0.81420 0.72518 0.60498 0.86752 0.92435 0.88321 0.05230 0.21788 0.13443 1.17426 0.81420 0.72500 0.60696 0.86714 0.92417 0.88473 0.04512 0.21511 0.13684 1.17426 0.81420 0.72495 0.60555 0.86430 0.92328 0.88712 0.04303 0.20455 0.14381 1.17426 0.81420 0.72484 0.60612 0.86615 0.92604 0.88478 0.04108 0.20190 0.14604 1.17425 0.81421 0.72416 0.61031 0.86366 0.93008 0.88375 0.04193 0.20972 0.13425 1.17425 0.81424 0.72371 0.61691 0.84662 0.93734 0.89186 0.03801 0.19720 0.14934 1.17426 0.81423 0.72516 0.61785 0.84193 0.93503 0.89597 0.02558 0.20953 0.15099 1.17421 0.81417 0.72835 0.63280 0.90800 0.88326 0.91267 0.12870 0.15547 0.16304 1.17421 0.81423 0.72840 0.63588 0.92185 0.85694 0.93034 0.10947 0.11711 0.15952 1.17462 0.81398 0.81150 0.21032 0.75116 0.91119 0.79151 0.12526 0.11628 0.12023 1.17463 0.81379 0.78478 0.32030 0.79024 0.92365 0.81572 0.21050 0.13308 0.19532 0.51950 0.27986 0.51882 0.27618 0.51864 0.27468 0.51928 0.27925 0.51846 0.27446 0.51944 0.28339 0.51883 0.27693 0.51927 0.28871 0.51949 0.28965 0.51883 0.25834 0.51794 0.25232 0.51885 0.29001 0.51534 0.25955 0.51850 0.27450 0.51656 0.26642 0.51768 0.26582 0.51153 0.23714 0.51188 0.25169 0.50957 0.23649 0.50933 0.24388 0.47882 0.14588 1.6655 -4.7836 -1.9937 5.4435 -96.8560 -101.0439 -89.3835 19.8438 8.0390 -6.3269 -1.0948 -5.2828 6.3776 19.8438 8.0390 -6.3269 157.3181 -11.8792 -9.3023 29.1306 -138.4747 -94.6128 26.7423 11.2893 -10.2212 -7.2110 -11599.4201 -623.2093 -420.3029 1176.9319 265.5101 47.2903 -13.4079 -76.1947 -16.7858 -2311.0277 -1834.8792 -155.9464 -278.5042 -3.2276 64.9257 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 0 190.13389999999993 AuxInfo=1/0/N:5,4,7,6,9,8,11,10,13,12,15,14,3,1,2/CRV:11.2,12.3,13.1,15.1/rA:36OO1N1CCCCCCCCCCC3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s2s12;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319966 0.000000 13.826186 11.934515 0.000000 6.765276 5.431076 7.460228 0.000000 8.220483 6.725346 6.047469 1.545186 0.000000 5.850688 4.500442 8.442126 1.545266 2.579513 0.000000 9.262773 7.817850 5.247454 2.581819 1.545342 3.963320 0.000000 4.365563 3.336702 9.847805 2.580519 3.962173 1.544722 5.162305 0.000000 10.687833 9.137330 3.892120 3.961903 2.577585 5.157087 1.545161 6.504662 0.000000 3.781087 2.934095 10.909772 3.957570 5.151098 2.571616 6.500818 1.545532 7.728635 0.000000 11.786508 10.288361 3.570921 5.153771 3.955002 6.498492 2.571954 7.734232 1.543626 9.055957 0.000000 2.409236 2.486073 12.310763 5.163956 6.504028 3.957592 7.745680 2.583581 9.068108 1.541983 10.317564 0.000000 13.210120 11.636154 2.668363 6.516056 5.170363 7.749875 3.970131 9.080450 2.592829 10.321446 1.555868 11.652079 0.000000 1.406525 1.250128 12.563278 5.619747 7.007870 4.598160 8.137519 3.200747 9.506316 2.557085 10.675524 1.518092 12.052377 0.000000 13.494844 11.733226 1.193641 6.932758 5.519178 8.035647 4.533730 9.424357 3.105615 10.572466 2.527981 11.952234 1.474767 12.271550 0.000000 6.850853 5.859276 7.994483 1.110396 2.181004 2.180797 2.814476 2.812155 4.252747 4.250226 5.277330 5.287943 6.694742 5.851477 7.326764 0.000000 6.538150 5.075661 7.505100 1.109904 2.180227 2.178810 2.809225 2.805986 4.251572 4.245406 5.270037 5.285040 6.697166 5.436595 7.036869 1.776737 0.000000 8.364907 6.630954 5.653368 2.179432 1.109801 2.804843 2.178876 4.245639 2.806261 5.262462 4.241182 6.675512 5.292641 7.072238 5.337225 3.095757 2.536093 0.000000 8.614262 7.251078 6.285142 2.180197 1.110264 2.810291 2.180591 4.252841 2.803308 5.270743 4.244797 6.681646 5.284748 7.398992 5.709943 2.534672 3.095741 1.776018 0.000000 6.056455 4.362341 8.159681 2.178679 2.805898 1.109793 4.246512 2.177183 5.271000 2.796810 6.671634 4.240420 7.827237 4.700852 7.906962 3.095042 2.532178 2.573534 3.133199 0.000000 6.390143 5.251059 8.614726 2.180417 2.808702 1.110607 4.253012 2.182211 5.274935 2.799467 6.680756 4.240248 7.828413 5.172187 8.169041 2.535961 3.094983 3.128133 2.581965 1.777190 0.000000 9.101065 7.575929 5.303536 2.813061 2.179404 4.251181 1.109979 5.280977 2.180159 6.681014 2.797033 7.829067 4.258199 8.013992 4.685593 3.143927 2.583690 2.530164 3.095377 4.436202 4.787287 0.000000 9.323683 8.118962 5.980758 2.808128 2.180389 4.252284 1.110440 5.281519 2.182777 6.684159 2.805738 7.829256 4.254542 8.297881 5.113789 2.583628 3.127394 3.094865 2.538893 4.782410 4.449030 1.777019 0.000000 4.490036 3.990516 10.262850 2.811569 4.254046 2.180530 5.286414 1.110672 6.690076 2.182420 7.821560 2.815475 9.214175 3.585168 9.722401 2.586024 3.131933 4.784213 4.448506 3.094170 2.538060 5.467967 5.169593 0.000000 4.008992 2.719329 9.878481 2.811461 4.249511 2.176789 5.281039 1.107618 6.684621 2.177458 7.813122 2.819693 9.211034 2.869137 9.499164 3.141890 2.580749 4.435641 4.785977 2.524325 3.094246 5.164284 5.461657 1.782168 0.000000 10.799576 9.068904 3.249194 4.248721 2.803655 5.270735 2.180070 6.679591 1.108582 7.800653 2.178827 9.190026 2.830728 9.553739 2.772236 4.785652 4.446588 2.575105 3.120850 5.148620 5.446824 2.536932 3.097045 7.037445 6.804819 0.000000 10.993850 9.533476 4.261823 4.250856 2.810819 5.279192 2.180758 6.686740 1.110212 7.811278 2.180439 9.197493 2.815999 9.799603 3.440654 4.441901 4.786766 3.138850 2.578808 5.457869 5.160772 3.096102 2.535151 6.814165 7.038848 1.776750 0.000000 4.096185 2.721723 10.688302 4.240963 5.263866 2.798344 6.672304 2.176661 7.800289 1.106990 9.175744 2.173123 10.374553 2.742278 10.470241 4.779763 4.432804 5.139173 5.445939 2.565667 3.122646 6.795171 7.028171 3.093723 2.523373 7.714213 7.928572 0.000000 4.568462 3.990944 11.045360 4.243801 5.269140 2.801098 6.679648 2.179485 7.807184 1.108170 9.186139 2.164629 10.379885 3.483544 10.674769 4.438575 4.778158 5.443025 5.152677 3.125408 2.570714 7.032290 6.807854 2.532942 3.091546 7.921383 7.731483 1.780321 0.000000 11.668052 10.112772 3.644433 5.281412 4.249187 6.684341 2.810291 7.821481 2.183221 9.192613 1.107046 10.387572 2.185325 10.589198 2.783858 5.469512 5.162199 4.435740 4.784316 6.798911 7.038538 2.578510 3.140959 7.953943 7.742730 2.535892 3.097738 9.270897 9.451579 0.000000 11.848664 10.532166 4.570417 5.283220 4.253832 6.691185 2.810458 7.827845 2.183189 9.201924 1.107941 10.394520 2.164628 10.812125 3.449653 5.171187 5.458374 4.785357 4.449257 7.036400 6.819487 3.130512 2.587572 7.757132 7.949676 3.096314 2.536086 9.450474 9.293097 1.778713 0.000000 2.707657 3.092869 13.090701 6.084902 7.336345 4.758926 8.654072 3.535223 9.913125 2.196226 11.219203 1.108715 12.505024 2.121337 12.768073 6.234199 6.283182 7.451703 7.414869 4.942506 4.875807 8.796189 8.760970 3.779554 3.866167 9.996181 9.973159 2.577824 2.439807 11.335862 11.315887 0.000000 2.537787 3.241124 12.647189 5.280148 6.693718 4.258593 7.826879 2.806160 9.207844 2.203907 10.381605 1.106324 11.761197 2.139551 12.191788 5.170206 5.440409 7.036347 6.832937 4.785134 4.472231 7.939502 7.753359 2.584726 3.103280 9.458023 9.309007 3.104602 2.586970 10.474884 10.340727 1.766267 0.000000 13.979823 12.452716 3.193301 7.346694 6.090788 8.659441 4.766346 9.926511 3.541778 11.226144 2.199436 12.508840 1.106944 12.868579 2.102479 7.439818 7.455538 6.274585 6.250689 8.784590 8.774689 4.931098 4.905082 10.000340 10.007940 3.852596 3.809224 11.317605 11.314029 2.533967 2.465902 13.396773 12.567888 0.000000 13.468941 11.961606 3.198035 6.706700 5.303997 7.844710 4.268069 9.223124 2.834972 10.396305 2.194871 11.764639 1.107456 12.296253 2.104298 6.824837 7.059027 5.492354 5.183657 7.969227 7.765596 4.800465 4.451534 9.314123 9.481943 3.171198 2.604909 10.485654 10.336307 3.102210 2.518374 12.565037 11.850595 1.780008 0.000000 0.996007 2.389108 14.083060 7.236553 8.679990 6.414657 9.655742 4.979561 11.083603 4.513177 12.131780 3.275910 13.564209 1.970839 13.795876 7.383273 6.870291 8.761469 9.171619 6.528193 7.063789 9.386967 9.763553 5.184059 4.434476 11.148703 11.473167 4.676617 5.393325 11.927193 12.231727 3.585936 3.484967 14.308188 13.894200 0.000000 1.8203643 0.1047782 0.1035573 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= 179 179 180 180 180 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43743 LenC2= 6970 LenP2D= 22275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.26D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 179 179 179 179 179 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -673.757370128788 -673.900234327828 -0.142864199040 -674.020024871913 -0.119790544085 -673.191731687988 0.828293183925 -674.088495984858 -0.896764296870 -674.165588036434 -0.077092051577 -674.172264856964 -0.006676820529 -674.172447940173 -0.000183083209 -674.172469330136 -0.000021389963 -674.172476088986 -0.000006758850 -674.172573799961 -0.000097710975 -674.172573845216 -0.000000045255 -674.172573887367 -0.000000042151 -674.172573940895 -0.000000053527 -674.172573948679 -0.000000007784 -674.172573948889 -0.000000000210 -674.172573948910 -0.000000000021 -674.172573949 17 6.715106830158e+02 -3.355135882637e+03 1.117246634120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.55271404e-01 -1.88199833e+00 -7.84392090e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018725192 -0.017924058 -0.017950324 -0.017172931 0.041811757 0.004867734 -0.009456480 0.066691899 0.030715664 -0.001521077 0.000726960 0.010681924 -0.002568747 0.000455070 -0.008647722 0.005218630 -0.000281534 -0.006093964 -0.008172534 -0.001919748 -0.001453164 0.005701561 0.000461292 0.000568645 -0.003292083 0.000836835 0.006525519 -0.003653084 0.004905365 0.003133201 0.014540025 0.001582758 -0.007624626 -0.004970861 -0.005047824 -0.004892957 -0.000176668 0.001812966 0.002103586 -0.003695556 -0.028365331 0.017152440 0.006209421 -0.064812282 -0.028284512 0.000769438 -0.006273373 -0.004867458 0.000958134 0.005419800 -0.005219605 -0.000281152 0.006040627 0.005002342 -0.000848237 -0.005634318 0.005654471 -0.001080105 0.006105396 0.004650690 -0.001404553 -0.005886688 0.005965358 0.001955543 0.005659243 -0.005665487 0.001748010 -0.006804516 -0.005562985 0.000350324 -0.007158313 -0.005244086 0.000846658 0.006034693 -0.004805384 -0.002291450 0.006616085 0.004550209 -0.000556452 -0.005656352 0.006836211 -0.000497787 0.005693985 0.003667327 0.000699158 -0.005537404 0.004996398 -0.000093149 0.004060436 -0.005508724 -0.001246763 -0.006262415 -0.003740396 0.006587292 -0.001228200 0.004275136 0.005166462 -0.004339481 -0.003071276 -0.006161038 0.000596375 -0.003501941 -0.002349456 -0.003304086 0.006417505 0.002014315 0.010924379 -0.005629749 0.066691899 0.012515931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -674.182550184723 -674.182615052952 -0.000064868229 -674.182611003109 0.000004049843 -674.182615884076 -0.000004880967 -674.182752411064 -0.000136526987 -674.182752449908 -0.000000038844 -674.182752497185 -0.000000047278 -674.182752509532 -0.000000012346 -674.182752519466 -0.000000009934 -674.182752519691 -0.000000000225 -674.182752519715 -0.000000000024 -674.182752519724 -0.000000000009 -674.182752520 12 6.706385209050e+02 -3.330580217831e+03 1.105537363664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811577 -18.769730 -14.010630 -10.039960 -9.946944 -9.946640 -9.919343 -9.915634 -9.898766 -9.898063 -9.893487 -9.889254 -9.888397 -9.887765 -9.887488 -1.017650 -0.937759 -0.833947 -0.748220 -0.737451 -0.718663 -0.690973 -0.656152 -0.617703 -0.580701 -0.548484 -0.525232 -0.514132 -0.512044 -0.466704 -0.453575 -0.429472 -0.425674 -0.423119 -0.414653 -0.404721 -0.394242 -0.377344 -0.370589 -0.365783 -0.351534 -0.349153 -0.335704 -0.332274 -0.315705 -0.313108 -0.309217 -0.297852 -0.292810 -0.291892 -0.286526 -0.284170 -0.281413 -0.280790 -0.276851 -0.273101 -0.262269 -0.235330 -0.053070 -0.011322 -0.006239 0.036569 0.064510 0.078749 0.084849 0.087502 0.100796 0.105046 0.118763 0.122577 0.129735 0.131908 0.137344 0.142360 0.145304 0.152965 0.154263 0.156858 0.161426 0.166777 0.176154 0.179398 0.186257 0.188479 0.191948 0.195026 0.198734 0.202014 0.219330 0.222744 0.223214 0.233196 0.238690 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15.957949 15.958117 15.958102 15.958042 15.958254 15.957824 2.510635 2.858395 2.205828 1.382731 1.375387 1.388919 1.425304 1.469955 1.526496 1.580321 1.553747 1.413583 1.184787 1.411552 1.170235 1.362388 0.980190 1.179193 1.067198 1.936848 1.223616 1.146683 1.149437 1.313627 1.240219 1.327126 1.497095 1.624102 1.407414 1.399077 1.305742 1.202724 1.704516 1.334564 1.225461 1.439360 1.403560 1.570955 1.170552 1.518962 1.385505 1.562375 2.415163 2.257291 1.741789 1.703123 1.557631 1.248866 1.057541 1.025844 1.022603 1.111055 1.107963 1.092231 1.254433 1.278568 1.460742 1.260559 1.193440 1.558639 1.408194 1.115575 1.226656 1.279060 1.180688 1.192219 1.323623 1.238679 1.334921 1.242804 1.229912 1.428348 1.210615 1.368203 1.477765 1.375832 1.619826 1.600076 1.547162 1.452331 1.362570 1.408162 1.300621 1.341272 1.499124 1.146032 1.284319 1.535496 1.499960 1.649608 1.698646 1.458941 1.739383 1.661286 1.693192 1.917618 1.830563 1.563412 1.798300 2.225291 1.718359 2.080083 2.054651 1.900486 2.030891 1.969137 2.282987 2.274686 2.374394 2.405918 2.402909 1.564083 2.275510 1.250218 1.737250 2.296256 2.550837 1.976883 2.312738 2.062848 2.276986 2.376893 2.644505 2.751217 3.174735 2.577258 2.949530 2.816708 2.944976 2.966808 3.046757 3.321137 3.201310 3.153333 2.703252 2.990517 2.959841 2.984999 2.976303 3.050101 2.734704 2.653461 2.634648 2.631004 2.555819 2.648847 2.675028 2.629373 2.562485 2.574119 2.615851 2.748766 2.713277 2.770397 2.810136 2.978835 3.574165 2.771948 2.809079 2.919451 4.708212 5.165974 57.404633 57.417461 57.415786 57.415638 57.413107 57.407899 57.395326 57.387144 57.384900 57.379098 57.376635 57.371488 80.061317 105.854768 105.842094 6.706385209050D+02 PT2169.200S 2017-06-12T04:17:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.396857 -0.224357 0.003334 -0.395093 -0.398310 -0.393519 -0.385071 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13238 0.85935 0.95502 0.89122 1.12199 1.16734 1.15144 0.36042 0.39013 0.38854 1.13254 0.85916 0.97744 0.85262 1.15916 1.08005 1.13566 0.38802 0.24327 0.40897 1.16043 0.82963 0.95283 0.74626 0.82825 1.00511 0.87776 0.22808 0.18207 0.21379 1.17431 0.81421 0.72339 0.62031 0.85872 0.91478 0.87849 0.05142 0.20725 0.14303 1.17431 0.81422 0.72341 0.62070 0.85886 0.91646 0.87706 0.05133 0.20852 0.13951 1.17431 0.81422 0.72344 0.62179 0.85872 0.91620 0.87772 0.04510 0.20062 0.14126 1.17431 0.81422 0.72331 0.62163 0.85733 0.91547 0.87977 0.04433 0.20014 0.14421 1.17430 0.81423 0.72345 0.62126 0.85709 0.92036 0.87878 0.04695 0.20686 0.14438 1.17429 0.81423 0.72328 0.62394 0.85711 0.92399 0.87671 0.04491 0.21119 0.12812 1.17429 0.81426 0.72265 0.62962 0.84004 0.93252 0.88562 0.03730 0.18761 0.14887 1.17431 0.81424 0.72485 0.63288 0.83051 0.93102 0.88715 0.02936 0.21144 0.14436 1.17424 0.81418 0.72672 0.64909 0.90541 0.87662 0.90419 0.12653 0.15850 0.16641 1.17425 0.81423 0.72732 0.64824 0.91374 0.85694 0.91571 0.11820 0.12218 0.15446 1.17474 0.81397 0.81308 0.24166 0.75632 0.88870 0.76120 0.09720 0.11288 0.14872 1.17469 0.81383 0.78943 0.33240 0.77998 0.90282 0.81106 0.21469 0.12911 0.19394 0.51392 0.29538 0.51351 0.28821 0.51339 0.28652 0.51381 0.29417 0.51327 0.28674 0.51379 0.29950 0.51337 0.28873 0.51367 0.29692 0.51384 0.30129 0.51303 0.25749 0.51263 0.25901 0.51327 0.29727 0.51082 0.26820 0.51383 0.28340 0.51249 0.26951 0.51320 0.27332 0.50560 0.23962 0.50635 0.24711 0.50526 0.24370 0.50476 0.25087 0.47355 0.15248 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.417826 -0.236880 -0.024223 -0.385904 -0.384376 -0.373373 -0.374720 -0.387653 -0.377782 -0.372756 -0.380134 -0.501891 -0.445281 0.191534 -0.141946 0.190707 0.198283 0.200087 0.192015 0.199989 0.186713 0.197895 0.189410 0.184874 0.229482 0.228358 0.189460 0.220982 0.202776 0.217997 0.213479 0.254781 0.246540 0.251045 0.244365 0.373975 0.00000 7.39144590e-01 -1.82625037e+00 -6.96100958e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8787 -4.6419 -1.7693 5.3110 -99.1316 -99.7502 -90.9167 20.4100 12.0169 -5.3195 -2.5321 -3.1507 5.6828 20.4100 12.0169 -5.3195 185.9131 -2.5160 -10.1887 28.7939 -130.4921 -102.6123 26.9738 8.6251 -9.2018 2.9101 -12412.1584 -573.6546 -415.3582 1313.7703 422.3860 27.0104 -18.4638 -12.8548 -21.9601 -2342.7773 -1977.3212 -152.4990 -280.5361 25.5083 52.1973 0 -674.1827525 5.174E-9 4.78E-5 -1.8825502,-2.3424553,4.2250055,15.1743307,8.9342884,-3.9549141 C01 [X(C12H21N1O2)] 0.7391446 -1.8262504 -0.696101 @ -0.000072121 -0.000000724 0.000037488 -0.000133970 0.000194088 -0.000017230 0.000001632 0.000006214 -0.000015747 -0.000015506 0.000010432 0.000078936 0.000016860 -0.000009123 -0.000070927 -0.000021736 0.000000895 -0.000050457 0.000019961 0.000000616 0.000028212 0.000045028 -0.000012726 0.000015621 -0.000010188 0.000002692 0.000055680 -0.000015047 -0.000032905 0.000023122 0.000020617 -0.000017282 -0.000070326 -0.000011783 0.000083917 -0.000019391 -0.000045854 -0.000013854 -0.000010485 0.000192475 -0.000311850 -0.000024405 -0.000007788 0.000005052 0.000010355 0.000001879 0.000002667 -0.000014701 -0.000001649 -0.000012512 -0.000010086 -0.000006800 0.000001345 0.000009225 0.000003144 0.000009572 0.000015274 0.000002637 0.000004966 0.000001920 0.000010105 0.000012846 0.000013357 -0.000002539 -0.000010084 0.000000976 -0.000011529 -0.000004703 0.000008815 0.000004036 0.000022963 0.000008009 0.000003667 0.000004981 -0.000012725 -0.000005572 -0.000004604 -0.000027448 -0.000000498 0.000015580 -0.000014775 0.000016041 0.000015526 -0.000043559 -0.000001813 0.000015379 0.000011385 0.000010485 -0.000010159 0.000023473 0.000002575 0.000000982 0.000019095 0.000007084 -0.000011037 0.000016809 0.000004575 0.000011556 0.000002289 0.000005162 -0.000002419 0.000014409 0.000005383 0.000009318 0.000014462 -0.000008952 0.000022394 -0.000006647 190.13389999999993 AuxInfo=1/0/N:5,4,7,6,9,8,11,10,13,12,15,14,3,1,2/CRV:11.2,12.3,13.1,15.1/rA:36OO1N1CCCCCCCCCCC3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s2s12;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000079879 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:5,4,7,6,9,8,11,10,13,12,15,14,3,1,2/CRV:11.2,12.3,13.1,15.1/rA:36OO1N1CCCCCCCCCCC3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s2s12;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28088.inp" -scrdir="/scratch/" chk=000079879-Freq.chk nprocshared=8 mem=31GB #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 000079879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000307 0.000049 0.058026 0.015774 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.176888e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 880.2215734997 192 444 192 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:5,4,7,6,9,8,11,10,13,12,15,14,3,1,2/CRV:11.2,12.3,13.1,15.1/rA:36OO1N1CCCCCCCCCCC3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s2s12;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319966 0.000000 13.826186 11.934515 0.000000 6.765276 5.431075 7.460229 0.000000 8.220484 6.725346 6.047469 1.545187 0.000000 5.850687 4.500442 8.442126 1.545265 2.579514 0.000000 9.262773 7.817850 5.247454 2.581819 1.545342 3.963319 0.000000 4.365563 3.336701 9.847805 2.580518 3.962173 1.544722 5.162305 0.000000 10.687833 9.137330 3.892120 3.961903 2.577584 5.157087 1.545161 6.504661 0.000000 3.781086 2.934095 10.909772 3.957570 5.151099 2.571617 6.500818 1.545532 7.728635 0.000000 11.786508 10.288361 3.570921 5.153771 3.955002 6.498492 2.571955 7.734232 1.543627 9.055958 0.000000 2.409236 2.486074 12.310764 5.163956 6.504029 3.957592 7.745680 2.583582 9.068108 1.541983 10.317565 0.000000 13.210119 11.636153 2.668363 6.516056 5.170362 7.749874 3.970130 9.080450 2.592828 10.321446 1.555868 11.652079 0.000000 1.406525 1.250128 12.563279 5.619748 7.007871 4.598160 8.137519 3.200748 9.506317 2.557085 10.675524 1.518092 12.052377 0.000000 13.494844 11.733226 1.193641 6.932759 5.519178 8.035647 4.533730 9.424356 3.105615 10.572467 2.527982 11.952234 1.474766 12.271551 0.000000 6.850854 5.859276 7.994483 1.110395 2.181003 2.180797 2.814475 2.812155 4.252746 4.250226 5.277330 5.287944 6.694742 5.851478 7.326764 0.000000 6.538150 5.075661 7.505101 1.109904 2.180227 2.178809 2.809225 2.805986 4.251573 4.245406 5.270037 5.285040 6.697166 5.436595 7.036869 1.776737 0.000000 8.364907 6.630954 5.653368 2.179432 1.109801 2.804842 2.178876 4.245639 2.806261 5.262462 4.241183 6.675512 5.292640 7.072238 5.337226 3.095756 2.536094 0.000000 8.614262 7.251078 6.285142 2.180197 1.110264 2.810292 2.180591 4.252841 2.803308 5.270744 4.244797 6.681647 5.284747 7.398993 5.709943 2.534672 3.095741 1.776018 0.000000 6.056455 4.362341 8.159681 2.178679 2.805899 1.109793 4.246512 2.177183 5.271000 2.796811 6.671635 4.240420 7.827237 4.700852 7.906962 3.095042 2.532178 2.573534 3.133199 0.000000 6.390143 5.251059 8.614727 2.180417 2.808703 1.110608 4.253012 2.182210 5.274935 2.799467 6.680756 4.240249 7.828412 5.172187 8.169041 2.535961 3.094983 3.128132 2.581965 1.777190 0.000000 9.101066 7.575928 5.303536 2.813062 2.179404 4.251181 1.109979 5.280976 2.180159 6.681014 2.797033 7.829067 4.258199 8.013992 4.685593 3.143927 2.583690 2.530164 3.095377 4.436201 4.787287 0.000000 9.323683 8.118962 5.980758 2.808128 2.180388 4.252284 1.110439 5.281519 2.182777 6.684159 2.805738 7.829256 4.254542 8.297881 5.113789 2.583627 3.127394 3.094865 2.538893 4.782410 4.449030 1.777019 0.000000 4.490036 3.990516 10.262851 2.811569 4.254046 2.180530 5.286413 1.110672 6.690075 2.182420 7.821560 2.815475 9.214174 3.585168 9.722401 2.586024 3.131932 4.784213 4.448507 3.094170 2.538060 5.467967 5.169593 0.000000 4.008993 2.719329 9.878481 2.811460 4.249511 2.176788 5.281039 1.107618 6.684621 2.177457 7.813122 2.819693 9.211034 2.869137 9.499165 3.141891 2.580748 4.435641 4.785978 2.524325 3.094246 5.164284 5.461657 1.782168 0.000000 10.799576 9.068905 3.249194 4.248721 2.803655 5.270736 2.180070 6.679591 1.108582 7.800654 2.178827 9.190026 2.830726 9.553740 2.772235 4.785652 4.446589 2.575106 3.120850 5.148620 5.446825 2.536932 3.097045 7.037445 6.804819 0.000000 10.993850 9.533477 4.261823 4.250856 2.810819 5.279192 2.180758 6.686740 1.110212 7.811278 2.180439 9.197494 2.815998 9.799604 3.440654 4.441901 4.786767 3.138850 2.578808 5.457870 5.160772 3.096102 2.535152 6.814165 7.038848 1.776750 0.000000 4.096186 2.721723 10.688302 4.240962 5.263867 2.798344 6.672304 2.176661 7.800288 1.106990 9.175744 2.173124 10.374552 2.742279 10.470241 4.779763 4.432803 5.139173 5.445939 2.565667 3.122645 6.795170 7.028170 3.093723 2.523373 7.714213 7.928572 0.000000 4.568462 3.990944 11.045360 4.243801 5.269140 2.801098 6.679648 2.179485 7.807183 1.108170 9.186139 2.164629 10.379885 3.483544 10.674770 4.438575 4.778157 5.443025 5.152678 3.125408 2.570714 7.032290 6.807854 2.532942 3.091545 7.921383 7.731484 1.780320 0.000000 11.668053 10.112772 3.644433 5.281412 4.249187 6.684341 2.810291 7.821481 2.183222 9.192614 1.107045 10.387573 2.185325 10.589199 2.783858 5.469512 5.162200 4.435741 4.784316 6.798911 7.038538 2.578510 3.140959 7.953943 7.742730 2.535892 3.097738 9.270897 9.451579 0.000000 11.848664 10.532166 4.570417 5.283220 4.253832 6.691185 2.810458 7.827845 2.183189 9.201924 1.107940 10.394520 2.164628 10.812126 3.449653 5.171186 5.458374 4.785357 4.449257 7.036400 6.819488 3.130512 2.587573 7.757132 7.949676 3.096313 2.536086 9.450474 9.293097 1.778713 0.000000 2.707657 3.092869 13.090701 6.084901 7.336346 4.758926 8.654072 3.535223 9.913125 2.196226 11.219203 1.108715 12.505024 2.121336 12.768073 6.234199 6.283182 7.451703 7.414869 4.942506 4.875807 8.796189 8.760969 3.779554 3.866167 9.996181 9.973159 2.577824 2.439807 11.335862 11.315888 0.000000 2.537788 3.241125 12.647189 5.280148 6.693719 4.258593 7.826879 2.806160 9.207844 2.203906 10.381605 1.106324 11.761196 2.139552 12.191788 5.170207 5.440408 7.036347 6.832937 4.785135 4.472231 7.939502 7.753359 2.584727 3.103280 9.458023 9.309007 3.104602 2.586970 10.474885 10.340727 1.766268 0.000000 13.979823 12.452715 3.193301 7.346695 6.090788 8.659441 4.766346 9.926511 3.541779 11.226144 2.199436 12.508840 1.106944 12.868580 2.102479 7.439818 7.455539 6.274585 6.250688 8.784590 8.774689 4.931098 4.905082 10.000340 10.007940 3.852595 3.809223 11.317604 11.314029 2.533966 2.465902 13.396773 12.567888 0.000000 13.468941 11.961606 3.198035 6.706700 5.303997 7.844710 4.268069 9.223125 2.834972 10.396306 2.194871 11.764640 1.107457 12.296254 2.104298 6.824837 7.059028 5.492354 5.183657 7.969228 7.765597 4.800466 4.451535 9.314123 9.481943 3.171198 2.604909 10.485654 10.336307 3.102210 2.518374 12.565038 11.850596 1.780008 0.000000 0.996007 2.389107 14.083060 7.236553 8.679990 6.414656 9.655741 4.979561 11.083603 4.513177 12.131779 3.275910 13.564208 1.970839 13.795876 7.383273 6.870290 8.761468 9.171619 6.528193 7.063789 9.386967 9.763552 5.184060 4.434476 11.148703 11.473167 4.676618 5.393325 11.927193 12.231727 3.585936 3.484968 14.308188 13.894200 0.000000 C12H21NO2 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 0 190.13389999999993 AuxInfo=1/0/N:5,4,7,6,9,8,11,10,13,12,15,14,3,1,2/CRV:11.2,12.3,13.1,15.1/rA:36OO1N1CCCCCCCCCCC3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s2s12;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8203642 0.1047782 0.1035573 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= 8778 NPrTT= 43743 LenC2= 6970 LenP2D= 22275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.26D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 179 179 179 179 179 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -673.786038504166 -673.918464008247 -0.132425504081 -673.996647734710 -0.078183726462 -673.355524930620 0.641122804090 -674.127512485760 -0.771987555140 -674.167770503694 -0.040258017934 -674.182330686594 -0.014560182901 -674.182581296028 -0.000250609434 -674.182592326044 -0.000011030016 -674.182597328505 -0.000005002461 -674.182761344682 -0.000164016176 -674.182761349924 -0.000000005243 -674.182761405402 -0.000000055477 -674.182761449438 -0.000000044037 -674.182761459844 -0.000000010406 -674.182761460610 -0.000000000766 -674.182761460709 -0.000000000099 -674.182761460711 -0.000000000002 -674.182761461 18 6.706385128850e+02 -3.330580198719e+03 1.105537350874e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379314. IVT= 132226 IEndB= 132226 NGot= 4160749568 MDV= 3988964687 LenX= 3988964687 LenY= 3988927382 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749012 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257663. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.77D-15 1.00D-09 XBig12= 1.51D+02 3.41D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.77D-15 1.00D-09 XBig12= 7.44D+01 2.75D+00. 108 vectors produced by pass 2 Test12= 7.77D-15 1.00D-09 XBig12= 3.89D-01 7.54D-02. 107 vectors produced by pass 3 Test12= 7.77D-15 1.00D-09 XBig12= 2.70D-04 1.79D-03. 47 vectors produced by pass 4 Test12= 7.77D-15 1.00D-09 XBig12= 1.26D-08 1.42D-05. 4 vectors produced by pass 5 Test12= 7.77D-15 1.00D-09 XBig12= 1.09D-12 1.29D-07. 1 vectors produced by pass 6 Test12= 7.77D-15 1.00D-09 XBig12= 3.77D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 483 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.089 -6.492 127.412 -5.978 4.049 117.242 208.350 -23.215 249.961 -14.164 18.362 197.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1126.500S 2017-06-12T04:20:24.000+02:00 -18.81158 -18.76973 -14.01063 -10.03996 -9.94694 -9.94664 -9.91934 -9.91563 -9.89877 -9.89806 -9.89349 -9.88925 -9.88840 -9.88776 -9.88749 -1.01765 -0.93776 -0.83395 -0.74822 -0.73745 -0.71866 -0.69097 -0.65615 -0.61770 -0.58070 -0.54848 -0.52523 -0.51413 -0.51204 -0.46670 -0.45358 -0.42947 -0.42567 -0.42312 -0.41465 -0.40472 -0.39424 -0.37734 -0.37059 -0.36578 -0.35153 -0.34915 -0.33570 -0.33227 -0.31571 -0.31311 -0.30922 -0.29785 -0.29281 -0.29189 -0.28653 -0.28417 -0.28141 -0.28079 -0.27685 -0.27310 -0.26227 -0.23533 -0.05307 -0.01132 -0.00624 0.03657 0.06451 0.07875 0.08485 0.08750 0.10080 0.10505 0.11876 0.12258 0.12974 0.13191 0.13734 0.14236 0.14531 0.15296 0.15426 0.15686 0.16143 0.16678 0.17615 0.17940 0.18626 0.18848 0.19195 0.19503 0.19873 0.20201 0.21933 0.22274 0.22321 0.23320 0.23869 0.24431 0.25337 0.25482 0.26157 0.28891 0.29476 0.29934 0.30497 0.31078 0.31734 0.32511 0.33478 0.34328 0.35205 0.35611 0.36161 0.37274 0.37685 0.37822 0.39101 0.39291 0.40620 0.42671 0.44014 0.44825 0.45242 0.46920 0.47690 0.48314 0.49435 0.49803 0.50181 0.51091 0.52336 0.53562 0.54898 0.56498 0.58478 0.60671 0.62130 0.65305 0.66505 0.69422 0.71751 0.76391 0.77868 0.80679 0.83260 0.83954 0.84876 0.87869 0.88135 0.90521 0.92154 0.93775 0.94378 0.97720 0.97967 0.98411 1.00646 1.00994 1.02405 1.04728 1.04932 1.08410 1.10002 1.11995 1.13715 1.14306 1.15466 1.17136 1.17254 1.18871 1.20582 1.23263 1.26278 1.30037 1.31180 1.34208 1.36917 1.44418 1.53964 1.57398 1.70198 22.37434 22.43932 22.50827 22.55046 22.57826 22.60168 22.62510 22.64046 22.65756 22.67409 22.68609 22.69072 31.48836 41.45207 41.52988 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.417820 -0.236876 -0.024223 -0.385905 -0.384377 -0.373374 -0.374721 -0.387668 -0.377788 -0.372721 -0.380126 -0.501916 -0.445296 0.191522 -0.141941 0.190709 0.198282 0.200089 0.192014 0.199991 0.186713 0.197895 0.189413 0.184876 0.229483 0.228360 0.189459 0.220971 0.202771 0.217995 0.213479 0.254791 0.246547 0.251048 0.244368 0.373975 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.043844 -0.236876 -0.024223 0.003086 0.007726 0.013331 0.012587 0.026691 0.040032 0.051021 0.051348 -0.000578 0.050120 0.191522 -0.141941 0.00000 7.17627282e-01 -1.84843546e+00 -6.59073272e-01 1.70088573e+02 -6.49194903e+00 1.27411519e+02 -5.97792922e+00 4.04892786e+00 1.17241972e+02 -9.9766 -0.0008 -0.0003 0.0008 1.3588 11.4771 16.8314 23.2481 28.7770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2856 23.0753 28.7268 38.1337 57.2346 67.9589 74.3117 112.2736 116.7280 131.0471 148.9799 152.3189 191.6853 209.3813 232.3971 250.1342 334.5485 345.9760 368.9744 437.8753 456.2630 499.7974 508.2135 569.6312 587.6504 641.8723 722.0561 726.0843 736.8876 760.9547 797.4806 834.2405 841.0872 859.0486 886.3616 943.4232 984.4081 987.5610 1008.8603 1023.4138 1033.1259 1044.6125 1066.1545 1078.7559 1080.7476 1084.5824 1094.8079 1117.9412 1136.4595 1184.6468 1203.3715 1205.3212 1234.6060 1240.6192 1254.0387 1266.3706 1274.1243 1283.8956 1294.0890 1295.6507 1296.9956 1303.9461 1317.1003 1326.8554 1349.1394 1358.3685 1361.8238 1363.2969 1367.2264 1434.7462 1445.2627 1457.7635 1460.8262 1462.0861 1465.2460 1466.3462 1474.4921 1482.5735 1488.0507 1669.5232 2195.5934 2951.1228 2952.2778 2954.0355 2958.8095 2962.6342 2966.2982 2982.8172 2984.3815 2986.9463 2992.5773 2993.5572 2994.4356 3005.4770 3017.2864 3026.9571 3037.5277 3045.0388 3046.4569 3057.5023 3058.2336 3511.8659 6.0081 7.3015 4.7284 5.4074 2.9903 4.5944 2.0399 1.9684 3.0695 2.6368 2.2844 2.1466 2.7959 2.7346 3.4137 3.3904 3.4356 3.7019 3.1511 3.9185 2.8842 2.0972 3.1822 3.3953 3.3225 1.3671 1.0632 1.1272 1.2450 1.4685 1.8168 1.9514 2.3340 1.9543 1.6072 1.4151 4.3433 2.8668 1.3845 3.6087 3.1544 2.1055 2.6938 2.1982 2.0867 2.0064 3.2959 1.5250 1.7706 1.2330 1.3408 1.4320 1.2923 1.4097 1.5635 1.2599 1.2822 1.0288 1.1760 1.1694 1.1292 1.1340 1.2815 1.3383 1.4279 1.6924 1.7014 1.5846 1.6264 1.0900 1.0865 1.0784 1.0792 1.0668 1.0604 1.0902 1.0978 1.1004 1.1008 8.0504 12.4221 1.0589 1.0590 1.0598 1.0611 1.0619 1.0605 1.0625 1.0635 1.0911 1.0605 1.0886 1.0699 1.0986 1.1001 1.1019 1.1036 1.1004 1.1005 1.1028 1.1024 1.0639 0.0005 0.0023 0.0023 0.0046 0.0058 0.0125 0.0066 0.0146 0.0246 0.0267 0.0299 0.0293 0.0605 0.0706 0.1086 0.1250 0.2266 0.2611 0.2528 0.4427 0.3538 0.3087 0.4843 0.6491 0.6760 0.3319 0.3266 0.3501 0.3983 0.5010 0.6808 0.8002 0.9728 0.8497 0.7439 0.7421 2.4798 1.6473 0.8302 2.2269 1.9837 1.3537 1.8041 1.5072 1.4360 1.3906 2.3276 1.1230 1.3474 1.0195 1.1439 1.2257 1.1605 1.2783 1.4487 1.1905 1.2264 0.9992 1.1604 1.1566 1.1192 1.1361 1.3098 1.3882 1.5313 1.8398 1.8590 1.7352 1.7913 1.3219 1.3372 1.3502 1.3569 1.3436 1.3413 1.3811 1.4062 1.4251 1.4362 13.2207 35.2817 5.4333 5.4381 5.4486 5.4733 5.4915 5.4978 5.5696 5.5809 5.7357 5.5959 5.7476 5.6523 5.8468 5.9010 5.9486 5.9995 6.0118 6.0175 6.0740 6.0749 7.7310 1.0327 0.2410 1.9326 2.9353 1.3701 0.9756 1.2833 0.2751 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