Gaussian 09 GINC-KIMIK2027 CBGUSER 000208300 EM64L-G09RevD.01 10-Nov-2017 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 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,10,5,4,8,7,6,3,9,2,1/E:(1,2)/CRV:10.3,12.1/rA:31O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s6;s1s2s8;s6;s7;s7;s3;s4;s4;s5;s5;s6;s7;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2138.inp" -scrdir="/scratch/" chk=000208300.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 000208300 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 9 3 9 22 4 7 13 5 14 15 6 16 17 8 10 18 11 12 19 9 20 21 23 24 25 26 27 28 29 30 31 1.2243 1.483 1.3958 1.0205 1.5457 1.5587 1.1249 1.5315 1.1073 1.1084 1.5428 1.1094 1.1078 1.5417 1.5306 1.1232 1.5312 1.5322 1.1214 1.5114 1.107 1.1129 1.0972 1.0943 1.0975 1.0963 1.0965 1.0954 1.0967 1.0959 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 2 2 2 4 4 7 3 3 3 5 5 14 4 4 4 6 6 16 5 5 5 8 8 10 3 3 3 11 11 12 6 6 6 9 9 20 1 1 2 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 22 22 4 7 13 7 13 13 5 14 15 14 15 15 6 16 17 16 17 17 8 10 18 10 18 18 11 12 19 12 19 19 9 20 21 20 21 21 2 8 8 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 124.417 117.0941 117.4594 110.7541 110.7261 107.6567 111.311 108.6592 107.5874 112.6601 109.7482 109.9657 108.8444 109.8891 105.4766 115.3315 108.5724 109.6383 108.3388 109.0921 105.3956 112.4321 111.9849 106.64 111.3689 106.3744 107.6436 112.9925 110.5548 106.4783 110.8351 107.913 107.8038 113.5046 110.4577 109.1359 110.3889 107.3621 105.6343 117.8867 123.1174 118.944 112.0052 111.5958 111.3117 107.4499 106.5163 107.6939 112.2735 110.9637 111.8125 106.7843 107.3544 107.3706 112.0842 111.2055 111.7222 107.1118 107.0239 107.4199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 22 22 22 3 3 22 22 2 2 2 7 7 7 13 13 13 2 2 2 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 10 10 10 18 18 18 5 5 5 8 8 8 18 18 18 3 3 3 12 12 12 19 19 19 3 3 3 11 11 11 19 19 19 6 6 20 20 21 21 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 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 9 9 9 9 9 9 4 7 13 4 7 13 1 8 1 8 5 14 15 5 14 15 5 14 15 11 12 19 11 12 19 11 12 19 6 16 17 6 16 17 6 16 17 8 10 18 8 10 18 8 10 18 9 20 21 9 20 21 9 20 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 2 1 2 1 2 60.3242 -175.6938 -58.3401 -107.7432 16.2387 133.5925 -174.3531 8.1869 -6.3256 176.2144 -83.2203 155.3286 39.7295 153.1333 31.6822 -83.9169 34.8349 -86.6162 157.7847 -58.1361 66.7365 -176.4266 65.5262 -169.6012 -52.7643 -175.5325 -50.6599 66.1771 68.7801 -169.4652 -54.8033 -169.2566 -47.5019 67.1601 -54.2125 67.5422 -177.7959 -62.474 63.8092 -178.6867 175.6455 -58.0712 59.4329 61.3969 -172.3198 -54.8158 78.3047 -46.2871 -162.0025 -48.3101 -172.9019 71.3826 -165.3233 70.0849 -45.6306 -59.2627 61.2563 -178.3926 67.5967 -171.8843 -51.5332 -176.1645 -55.6455 64.7055 66.6462 -173.9406 -54.092 -58.074 61.3391 -178.8123 -175.9029 -56.4898 63.3588 -62.1829 177.9483 57.9328 63.9074 -55.9615 -175.977 -178.1972 61.934 -58.0815 111.5666 -71.1139 -123.8044 53.515 -9.1313 168.1882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5878 LenP2D= 20258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.09D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00344 0.00356 0.00435 0.00503 0.00570 0.00599 0.00968 0.01039 0.02267 0.02648 0.03232 0.03496 0.03797 0.03992 0.04497 0.04559 0.04811 0.04823 0.04945 0.04962 0.05038 0.05292 0.05362 0.05410 0.05471 0.05512 0.05541 0.05568 0.06195 0.06440 0.07941 0.08614 0.09002 0.09448 0.09669 0.11337 0.13160 0.14633 0.15646 0.15960 0.16000 0.16000 0.16000 0.16001 0.16030 0.16061 0.16102 0.16123 0.16654 0.17331 0.17811 0.19063 0.19371 0.22980 0.25684 0.26681 0.27702 0.27906 0.28715 0.28896 0.29308 0.29398 0.29614 0.30836 0.31175 0.31439 0.31779 0.32274 0.32699 0.32794 0.32872 0.32902 0.33096 0.33734 0.33985 0.34054 0.34081 0.34098 0.34166 0.34175 0.34234 0.34312 0.36304 0.44211 0.45088 0.81320 RFO step: Lambda=-1.74671979D-06. 1 2 3 0.00218484 0.00000327 0.00000000 0.00000457 0.00000362 0.00000362 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 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 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 2.40450 2.79802 2.61775 1.93422 2.93550 2.95004 2.10437 2.92547 2.09584 2.09002 2.93790 2.09579 2.09908 2.94990 2.92352 2.09918 2.92800 2.92590 2.09664 2.89180 2.09607 2.08446 2.08762 2.08976 2.08803 2.09145 2.08814 2.08621 2.09000 2.08864 2.08955 2.22923 2.06030 1.99357 1.95507 1.91334 1.89087 1.96687 1.87585 1.85734 1.98835 1.88948 1.90591 1.88526 1.92626 1.86407 2.03703 1.89461 1.89026 1.88671 1.89235 1.85477 1.97223 1.96704 1.84620 1.95043 1.84437 1.87308 1.98082 1.94924 1.83446 1.93902 1.87439 1.87835 2.00134 1.90342 1.91268 1.92247 1.84069 1.87892 2.10683 2.12859 2.04774 1.95203 1.93085 1.93676 1.88504 1.86897 1.88755 1.95889 1.92019 1.95398 1.86561 1.88052 1.88076 1.95215 1.93046 1.94221 1.87632 1.87546 1.88423 1.12069 -2.96556 -0.94547 -2.00606 0.19087 2.21097 -3.13374 -0.00050 -0.00651 3.12673 -1.35088 2.83481 0.81148 2.76494 0.66744 -1.35588 0.72417 -1.37333 2.88653 -1.10255 1.10578 3.13750 1.08763 -2.98724 -0.95552 3.13936 -0.93551 1.09621 1.10176 -3.04521 -1.03843 -3.08156 -0.94534 1.06144 -1.04958 1.08664 3.09342 -1.07168 1.16024 -3.08139 3.07119 -0.98008 1.06148 1.06742 -2.98385 -0.94228 1.37640 -0.78843 -2.84116 -0.86416 -3.02899 1.20146 -2.89598 1.22238 -0.83036 -1.12648 0.97569 3.07089 1.11684 -3.06418 -0.96898 3.13115 -1.04986 1.04533 1.15324 -3.05502 -0.96422 -1.06046 1.01447 3.10527 -3.11026 -1.03534 1.05547 -1.13753 3.05471 0.96036 1.09339 -0.99755 -3.09191 3.14079 1.04984 -1.04451 1.98678 -1.14635 -2.14173 1.00832 -0.11903 3.03103 -0.00006 0.00013 -0.00018 0.00015 0.00010 0.00032 -0.00019 -0.00004 -0.00005 0.00008 0.00003 -0.00009 0.00009 -0.00018 -0.00001 -0.00014 0.00008 -0.00007 -0.00005 0.00027 0.00006 0.00007 0.00010 0.00013 0.00008 0.00009 0.00009 0.00006 0.00005 0.00006 0.00008 0.00005 0.00006 -0.00011 0.00006 0.00004 -0.00004 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00006 -0.00003 0.00009 0.00001 -0.00004 0.00001 0.00005 0.00001 -0.00004 0.00002 0.00003 0.00006 -0.00002 -0.00009 -0.00001 0.00002 0.00005 0.00007 -0.00002 -0.00006 -0.00001 -0.00003 0.00016 0.00002 -0.00005 -0.00015 -0.00003 0.00005 -0.00008 0.00019 -0.00011 -0.00002 0.00003 -0.00013 0.00001 0.00005 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 0.00003 0.00003 0.00005 -0.00005 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00007 -0.00006 0.00007 -0.00006 -0.00001 0.00003 0.00006 -0.00009 -0.00005 -0.00002 -0.00005 -0.00002 0.00001 -0.00005 -0.00003 -0.00005 0.00004 0.00005 0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00004 0.00002 0.00000 0.00000 0.00005 0.00003 -0.00001 0.00003 0.00003 -0.00001 0.00004 0.00003 -0.00002 0.00003 -0.00001 0.00005 0.00001 -0.00005 0.00002 -0.00002 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00006 -0.00005 -0.00006 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00002 0.00004 0.00004 0.00005 -0.00002 -0.00002 -0.00001 -0.00006 0.00007 -0.00003 0.00010 -0.00007 0.00007 0.00010 -0.00007 -0.00018 0.00003 -0.00003 -0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00005 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 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1.88523 1.86909 1.88772 1.95898 1.92024 1.95390 1.86580 1.88037 1.88067 1.95236 1.93018 1.94204 1.87624 1.87564 1.88440 1.12141 -2.96381 -0.94394 -2.01038 0.18759 2.20745 -3.13414 -0.00351 -0.00203 3.12860 -1.35090 2.83478 0.81171 2.76342 0.66592 -1.35715 0.72324 -1.37427 2.88585 -1.10566 1.10385 3.13481 1.08568 -2.98800 -0.95703 3.13671 -0.93696 1.09400 1.10256 -3.04473 -1.03727 -3.08084 -0.94495 1.06251 -1.04856 1.08733 3.09479 -1.07242 1.15975 -3.08149 3.07082 -0.98020 1.06175 1.06679 -2.98424 -0.94229 1.37557 -0.78887 -2.84148 -0.86561 -3.03005 1.20053 -2.89705 1.22169 -0.83092 -1.12712 0.97547 3.07062 1.11679 -3.06380 -0.96866 3.13022 -1.05037 1.04477 1.15055 -3.05738 -0.96671 -1.06468 1.01057 3.10124 -3.11313 -1.03788 1.05279 -1.14013 3.05227 0.95801 1.09229 -0.99850 -3.09276 3.13851 1.04772 -1.04654 1.98747 -1.14300 -2.14066 1.01205 -0.11879 3.03392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000067 0.009604 0.002185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.508440e-06 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 9 3 9 22 4 7 13 5 14 15 6 16 17 8 10 18 11 12 19 9 20 21 23 24 25 26 27 28 29 30 31 1.2724 1.4806 1.3853 1.0235 1.5534 1.5611 1.1136 1.5481 1.1091 1.106 1.5547 1.109 1.1108 1.561 1.5471 1.1108 1.5494 1.5483 1.1095 1.5303 1.1092 1.103 1.1047 1.1059 1.1049 1.1067 1.105 1.104 1.106 1.1053 1.1057 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 3 3 9 2 2 2 4 4 7 3 3 3 5 5 14 4 4 4 6 6 16 5 5 5 8 8 10 3 3 3 11 11 12 6 6 6 9 9 20 1 1 2 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 22 22 4 7 13 7 13 13 5 14 15 14 15 15 6 16 17 16 17 17 8 10 18 10 18 18 11 12 19 12 19 19 9 20 21 20 21 21 2 8 8 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 127.7252 118.0467 114.2232 112.0172 109.6263 108.339 112.6935 107.4785 106.418 113.9239 108.2591 109.2008 108.0175 110.3665 106.8031 116.713 108.553 108.3038 108.1005 108.4235 106.2707 113.0007 112.7032 105.7795 111.7516 105.6744 107.3197 113.4924 111.6834 105.107 111.0979 107.3947 107.6214 114.6686 109.058 109.5885 110.1492 105.464 107.6541 120.7126 121.959 117.3267 111.8431 110.6294 110.968 108.0048 107.084 108.1485 112.2364 110.019 111.9545 106.8913 107.746 107.7595 111.8501 110.6073 111.2806 107.5054 107.4558 107.9584 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 9 9 9 22 22 22 3 3 22 22 2 2 2 7 7 7 13 13 13 2 2 2 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 10 10 10 18 18 18 5 5 5 8 8 8 18 18 18 3 3 3 12 12 12 19 19 19 3 3 3 11 11 11 19 19 19 6 6 20 20 21 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 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 9 9 9 9 9 4 7 13 4 7 13 1 8 1 8 5 14 15 5 14 15 5 14 15 11 12 19 11 12 19 11 12 19 6 16 17 6 16 17 6 16 17 8 10 18 8 10 18 8 10 18 9 20 21 9 20 21 9 20 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 2 1 2 1 64.2107 -169.9143 -54.1713 -114.9386 10.9363 126.6794 -179.5499 -0.0284 -0.3732 179.1484 -77.3995 162.4225 46.4946 158.4196 38.2416 -77.6863 41.4918 -78.6862 165.3859 -63.1712 63.3563 179.7653 62.3164 -171.1561 -54.747 179.8719 -53.6006 62.8085 63.126 -174.4779 -59.4977 -176.5602 -54.1641 60.8161 -60.1365 62.2596 177.2399 -61.4027 66.4766 -176.5504 175.966 -56.1547 60.8183 61.1588 -170.9619 -53.9888 78.8621 -45.1735 -162.7867 -49.5127 -173.5482 68.8385 -165.9273 70.0372 -47.5761 -64.5427 55.903 175.9488 63.99 -175.5644 -55.5185 179.4017 -60.1527 59.8932 66.0757 -175.0399 -55.2455 -60.7597 58.1247 177.9191 -178.2048 -59.3204 60.474 -65.1755 175.0221 55.0244 62.6469 -57.1556 -177.1532 179.9539 60.1515 -59.8462 113.8339 -65.6812 -122.7123 57.7726 -6.8199 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,5,4,8,7,6,3,9,2,1/E:(1,2)/CRV:10.3,12.1/rA:31O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s6;s1s2s8;s6;s7;s7;s3;s4;s4;s5;s5;s6;s7;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.246330 0.000000 3.630454 1.482992 0.000000 4.203049 2.492609 1.545720 0.000000 4.376069 3.246525 2.560991 1.531473 0.000000 3.453860 3.197321 3.210472 2.597606 1.542820 0.000000 4.735865 2.502982 1.558699 2.563206 3.881921 4.729296 0.000000 2.409439 2.504941 2.972711 3.144405 2.563650 1.541678 4.500003 0.000000 1.224330 1.395838 2.547082 3.117320 3.259404 2.553382 3.843377 1.511416 0.000000 3.436690 3.634895 3.953172 3.142447 2.547743 1.530575 5.328074 2.537521 2.937085 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26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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0.14746 1.17420 0.81430 0.72436 0.69831 0.92428 0.92850 0.87538 0.24186 0.22979 0.13536 1.17421 0.81431 0.72460 0.68917 0.92648 0.92284 0.87711 0.24046 0.22899 0.13555 1.17422 0.81427 0.72544 0.68651 0.91185 0.89811 0.91264 0.20620 0.17566 0.21231 0.51232 0.29253 0.51487 0.28670 0.51260 0.26417 0.51472 0.28013 0.51546 0.28256 0.51286 0.28121 0.51186 0.28493 0.51123 0.27477 0.50682 0.25158 0.49486 0.20097 0.51604 0.25126 0.51597 0.26924 0.51272 0.25286 0.51699 0.27916 0.51355 0.26015 0.51636 0.23812 0.51341 0.26673 0.51462 0.26672 0.51538 0.26506 2.0449 -3.6797 1.4320 4.4466 -71.8290 -84.6409 -74.7617 5.4099 -3.9416 3.2079 5.2482 -7.5637 2.3155 5.4099 -3.9416 3.2079 -5.3017 -14.6558 13.0763 12.0329 -2.9016 5.7817 -1.1276 2.8754 10.7957 -8.6847 -1923.8729 -817.7767 -403.6565 -30.5860 -20.1766 17.4905 32.2886 -3.9082 9.3958 -471.1375 -403.0924 -201.3824 9.1737 -18.1841 -3.8561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,5,4,8,7,6,3,9,2,1/E:(1,2)/CRV:10.3,12.1/rA:31O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s6;s1s2s8;s6;s7;s7;s3;s4;s4;s5;s5;s6;s7;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310494 0.000000 3.712199 1.480650 0.000000 4.378972 2.515924 1.553400 0.000000 4.499700 3.244428 2.600010 1.548092 0.000000 3.545150 3.166780 3.230880 2.641474 1.554671 0.000000 4.765549 2.486378 1.561093 2.592527 3.951555 4.759086 0.000000 2.453986 2.491369 2.999637 3.202727 2.598145 1.561021 4.515475 0.000000 1.272409 1.385252 2.573178 3.220718 3.330651 2.602411 3.830434 1.530274 0.000000 3.564440 3.619920 3.992840 3.237744 2.582050 1.547059 5.369520 2.572954 3.015531 0.000000 5.105452 3.055603 2.601182 3.146170 4.669719 5.394906 1.549430 5.327568 4.400115 5.587115 0.000000 4.990857 3.022392 2.573015 3.957920 5.118390 5.714282 1.548318 5.074647 4.249366 6.436687 2.554433 0.000000 4.048215 2.114231 1.113587 2.166157 2.684667 3.318667 2.158654 2.888837 2.852537 4.432184 3.523279 2.716492 0.000000 5.448623 3.432448 2.173168 1.109069 2.165352 3.559931 2.658308 4.204482 4.278192 4.184536 3.203539 4.101374 2.606789 0.000000 4.300198 2.667012 2.183190 1.105988 2.193525 2.914854 2.978420 3.591873 3.342680 2.940830 2.973721 4.403439 3.071781 1.778323 0.000000 5.391751 4.221180 3.535420 2.172358 1.109044 2.172175 4.722143 3.534688 4.300934 2.775598 5.253533 6.019330 3.701601 2.440279 2.528024 0.000000 4.996346 3.672459 2.827255 2.170375 1.110784 2.177699 4.111208 2.836024 3.768574 3.518852 5.122961 5.094253 2.465045 2.481397 3.094897 1.775984 0.000000 4.335077 4.191920 4.178723 3.538668 2.142480 1.110837 5.713284 2.146560 3.494592 2.156518 6.444389 6.619752 4.060904 4.304806 3.900228 2.449664 2.408941 0.000000 5.711792 3.404582 2.137944 2.725708 4.020730 5.119303 1.109496 5.080796 4.665404 5.850362 2.158603 2.160636 2.435138 2.340841 3.287181 4.648501 4.014422 5.968383 0.000000 3.186128 2.779522 2.923591 3.342940 2.726917 2.190396 4.371936 1.109193 2.177481 3.519977 5.460235 4.762654 2.404251 4.172721 4.020105 3.742545 2.518939 2.533874 4.802873 0.000000 2.501187 3.361326 4.069266 4.266341 3.523077 2.192729 5.552232 1.103046 2.111536 2.887435 6.313023 5.992269 3.925308 5.277720 4.556625 4.328922 3.732053 2.387752 6.162452 1.785809 0.000000 2.460315 1.023547 2.159893 3.234234 4.171535 4.089968 2.559546 3.397910 2.032254 4.295943 2.734122 2.864367 2.901859 4.046112 3.155019 5.080745 4.651869 5.140232 3.630640 3.732491 4.138209 0.000000 3.190611 3.085016 3.609680 2.984095 2.896228 2.210332 4.806027 2.878174 2.734713 1.104720 4.785132 5.889994 4.290178 3.965944 2.396190 3.198503 3.921645 3.096661 5.401894 3.845428 3.343586 3.564204 0.000000 4.655939 4.512032 4.642681 3.564898 2.810473 2.195863 5.938167 3.534315 4.071819 1.105852 6.061425 7.153711 5.100002 4.312520 3.186799 2.546530 3.778147 2.498846 6.273246 4.363078 3.858036 5.177249 1.788444 0.000000 3.446542 4.166848 4.802375 4.255405 3.540896 2.199475 6.205303 2.797864 3.246611 1.104939 6.422313 7.127568 5.171514 5.246137 3.966353 3.774234 4.351474 2.501738 6.778311 3.837694 2.676918 4.769919 1.777212 1.790250 0.000000 4.516057 2.820546 2.936088 3.625059 5.046505 5.469078 2.218895 5.235748 4.062502 5.480078 1.106746 2.840603 3.913065 3.963683 3.273528 5.697211 5.601654 6.565032 3.102961 5.513963 6.108658 2.175118 4.564872 6.067173 6.175400 0.000000 6.093589 4.069613 3.548508 4.111098 5.648030 6.465387 2.189512 6.377071 5.434604 6.679124 1.104994 2.784970 4.334880 3.960985 3.983009 6.184088 6.017208 7.496280 2.486362 6.430495 7.367340 3.659208 5.868543 7.112807 7.523064 1.776674 0.000000 5.391578 3.410647 2.847155 2.800886 4.322312 5.148696 2.213261 5.396756 4.632635 5.175693 1.103974 3.526924 3.849932 2.748715 2.379824 4.698492 4.920587 6.176967 2.522430 5.640186 6.394255 3.266066 4.373886 5.471303 6.092472 1.785626 1.784364 0.000000 4.355482 2.758576 2.888373 4.362860 5.460086 5.772163 2.212492 4.934429 3.862934 6.360441 2.849294 1.105979 3.140151 4.739524 4.653520 6.421634 5.548072 6.716703 3.100590 4.754901 5.728551 2.328271 5.743828 7.186659 6.915617 2.689533 3.182616 3.872048 0.000000 5.991143 4.042707 3.533486 4.770343 6.033481 6.739212 2.196248 6.168552 5.310355 7.407769 2.786231 1.105260 3.715901 4.729968 5.146358 6.857409 6.003419 7.653511 2.503385 5.852355 7.093932 3.751059 6.801438 8.069317 8.134717 3.158213 2.559660 3.801585 1.783304 0.000000 5.213512 3.364020 2.799141 4.207373 5.115678 5.709049 2.205148 4.962803 4.390408 6.659614 3.523261 1.105743 2.478063 4.328646 4.873435 6.068404 4.861343 6.485951 2.511719 4.423196 5.844287 3.460126 6.278564 7.397432 7.319811 3.869107 3.792801 4.386749 1.783127 1.788267 0.000000 1.3366901 0.6497201 0.5319311 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= 156 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5870 LenP2D= 20193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.01D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.392601628035 -521.415541215547 -0.022939587511 -521.637977033263 -0.222435817716 -520.801580197533 0.836396835730 -521.655993932718 -0.854413735185 -521.747667994160 -0.091674061442 -521.748403991845 -0.000735997685 -521.748530526857 -0.000126535012 -521.748540042327 -0.000009515470 -521.748518271016 0.000021771311 -521.748518507801 -0.000000236785 -521.748518466233 0.000000041568 -521.748518620159 -0.000000153926 -521.748518637310 -0.000000017151 -521.748518637622 -0.000000000312 -521.748518637663 -0.000000000041 -521.748518637638 0.000000000025 -521.748518638 17 5.194204848634e+02 -2.767494833924e+03 9.494198356903e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.04508358e-01 -1.44768962e+00 5.63411655e-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 8 7 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 -0.028719103 0.053531599 -0.035322179 -0.000035584 -0.017036001 0.012492873 0.002155555 -0.001037071 0.001243475 0.001859489 -0.004624419 -0.001129788 -0.005362730 -0.010269654 0.001080095 -0.008458738 -0.007370101 0.009110168 -0.001187873 -0.002483846 0.008875422 -0.008559751 0.002918719 0.010329539 0.034427214 -0.026291275 0.020380863 -0.003069229 0.002533619 -0.004116427 -0.000152949 -0.003603148 -0.003685476 0.003861314 0.002058400 0.001662515 0.002236400 -0.002441064 -0.007237148 0.000907596 -0.000194028 0.002354047 0.001594546 0.001030145 0.001434388 -0.001135952 0.000213705 -0.000573596 0.001480621 0.000915171 0.001389034 0.005954444 0.001868399 -0.003855884 -0.003823840 0.006104968 -0.002556730 0.001920228 -0.002211927 0.000541397 0.005809062 -0.000908189 -0.004198699 -0.003463529 0.004634445 -0.001173511 0.003380518 0.001641133 -0.002770781 -0.002375598 -0.007194318 -0.000757423 -0.003714699 0.003578017 -0.000214635 -0.000534902 0.006275075 -0.003068069 0.005491783 -0.000497529 0.000217699 -0.002790237 -0.004468457 -0.003185112 -0.002485192 0.005148030 -0.002734088 0.006514682 -0.001045857 -0.001176961 -0.001723545 -0.000774541 0.006644990 0.053531599 0.009868395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -521.756507370880 -521.756716762165 -0.000209391284 -521.756714976243 0.000001785922 -521.756717738647 -0.000002762404 -521.756746521963 -0.000028783317 -521.756746732083 -0.000000210119 -521.756746834669 -0.000000102586 -521.756746898705 -0.000000064037 -521.756746944125 -0.000000045420 -521.756746945141 -0.000000001016 -521.756746945171 -0.000000000030 -521.756746945174 -0.000000000003 -521.756746945 12 5.189938858090e+02 -2.751777929285e+03 9.418110605323e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.715021 -14.011468 -9.985418 -9.944575 -9.918185 -9.908937 -9.898163 -9.897563 -9.896465 -9.893719 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13252 0.85920 0.97135 0.85677 1.26267 1.03123 1.08284 0.44308 0.27246 0.36710 1.15918 0.83111 0.82472 0.71686 0.99036 1.02427 1.09595 0.15137 0.22110 0.34397 1.17440 0.81410 0.73132 0.57078 0.87463 0.79781 0.90418 -0.01306 0.00032 0.10552 1.17429 0.81416 0.72386 0.63304 0.87661 0.87546 0.90864 0.11254 0.11605 0.19550 1.17432 0.81417 0.72223 0.64762 0.86061 0.89022 0.89712 0.08023 0.17928 0.18101 1.17436 0.81418 0.72339 0.57300 0.88210 0.84221 0.87326 0.08495 0.02158 0.03744 1.17435 0.81411 0.72204 0.58364 0.84626 0.89544 0.86352 0.06479 0.11691 0.04199 1.17427 0.81414 0.72650 0.65099 0.90233 0.88764 0.88951 0.20412 0.08818 0.16745 1.17458 0.81406 0.79162 0.25603 0.84592 0.82959 0.79329 0.10908 0.10212 0.15875 1.17424 0.81433 0.72324 0.70601 0.91910 0.92097 0.86886 0.24485 0.21888 0.14027 1.17424 0.81433 0.72320 0.69778 0.91968 0.91892 0.86837 0.23256 0.23577 0.13532 1.17426 0.81430 0.72394 0.69684 0.90675 0.88818 0.90865 0.20576 0.16865 0.21373 0.51621 0.28338 0.51355 0.29768 0.51333 0.26156 0.51417 0.28072 0.51425 0.29081 0.51730 0.27853 0.51633 0.27938 0.51049 0.28378 0.51017 0.24922 0.49395 0.19914 0.51221 0.25385 0.51160 0.28186 0.51004 0.26247 0.51192 0.28333 0.51042 0.26865 0.51272 0.24798 0.51039 0.27613 0.51052 0.27234 0.51101 0.27185 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 O N 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 -0.279224 -0.358897 0.039994 -0.430150 -0.446806 -0.026472 -0.123052 -0.505127 0.124965 -0.730746 -0.720181 -0.701057 0.200415 0.188772 0.225101 0.205113 0.194935 0.204172 0.204283 0.205727 0.240610 0.306909 0.233941 0.206537 0.227484 0.204748 0.220932 0.239301 0.213486 0.217144 0.217143 0.00000 9.04917345e-01 -1.58584304e+00 5.71057857e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3001 -4.0308 1.4515 4.8626 -71.5182 -85.9468 -74.6802 6.0296 -3.2674 2.6832 5.8636 -8.5651 2.7015 6.0296 -3.2674 2.6832 -4.2852 -22.7152 11.0625 13.9287 -3.2728 5.3061 -1.5584 2.9021 9.3893 -7.6667 -1933.6538 -886.0485 -398.6608 -29.4061 -10.3053 25.1192 23.4062 3.5848 0.0798 -484.1730 -405.8436 -206.1185 4.1954 -13.4725 -5.1299 0 -521.7567469 3.228E-9 1.247E-4 4.3594315,-6.3679329,2.0085014,4.4828585,-2.429257,1.9948823 C01 [X(C10H19N1O1)] 0.9049173 -1.585843 0.5710579 @ 0.000076165 -0.000121688 -0.000132314 -0.000312906 -0.000054386 0.000103080 -0.000162314 -0.000060124 0.000046557 -0.000215606 -0.000149736 0.000105441 0.000092973 -0.000254156 -0.000006776 -0.000083488 0.000080646 0.000147018 0.000138837 0.000110248 0.000097812 -0.000304806 -0.000529375 -0.000106611 0.000330370 0.000489624 0.000167315 0.000007252 0.000003512 0.000009426 0.000062974 -0.000056299 0.000025744 0.000054998 -0.000078953 -0.000038778 -0.000013046 -0.000002684 -0.000192281 -0.000019781 0.000047239 0.000006201 0.000055383 0.000055790 -0.000080490 0.000028753 0.000098379 -0.000019999 -0.000041691 0.000053530 0.000104378 0.000131208 0.000092350 -0.000020636 0.000027425 0.000053797 -0.000024117 0.000142266 0.000051607 0.000009295 -0.000066011 0.000038302 -0.000043014 0.000035364 0.000160708 -0.000065251 0.000083323 0.000046703 -0.000040149 -0.000044436 -0.000112314 -0.000035577 -0.000043495 0.000092385 0.000080977 -0.000036759 0.000067325 -0.000055263 0.000091615 -0.000014377 -0.000011983 -0.000023359 -0.000058379 -0.000025034 -0.000009552 0.000036468 -0.000039742 0.000058484 -0.000051121 -0.000039431 -0.000040143 -0.000035018 0.000074205 150.11309999999997 AuxInfo=1/0/N:11,12,10,5,4,8,7,6,3,9,2,1/E:(1,2)/CRV:10.3,12.1/rA:31O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s6;s1s2s8;s6;s7;s7;s3;s4;s4;s5;s5;s6;s7;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000208300 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,10,5,4,8,7,6,3,9,2,1/E:(1,2)/CRV:10.3,12.1/rA:31O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s6;s1s2s8;s6;s7;s7;s3;s4;s4;s5;s5;s6;s7;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2679.inp" -scrdir="/scratch/" chk=000208300-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 000208300 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000553 0.000127 0.035051 0.009783 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.834638e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.2162326004 158 364 158 47 47 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 31 31 31 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,5,4,8,7,6,3,9,2,1/E:(1,2)/CRV:10.3,12.1/rA:31O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s6;s1s2s8;s6;s7;s7;s3;s4;s4;s5;s5;s6;s7;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310494 0.000000 3.712199 1.480650 0.000000 4.378973 2.515925 1.553401 0.000000 4.499700 3.244428 2.600011 1.548093 0.000000 3.545150 3.166781 3.230881 2.641475 1.554671 0.000000 4.765550 2.486378 1.561092 2.592527 3.951555 4.759086 0.000000 2.453985 2.491369 2.999638 3.202728 2.598145 1.561022 4.515475 0.000000 1.272408 1.385252 2.573178 3.220719 3.330651 2.602412 3.830434 1.530274 0.000000 3.564440 3.619920 3.992839 3.237744 2.582050 1.547058 5.369519 2.572953 3.015530 0.000000 5.105452 3.055603 2.601182 3.146169 4.669719 5.394906 1.549430 5.327568 4.400115 5.587115 0.000000 4.990857 3.022392 2.573014 3.957919 5.118389 5.714283 1.548318 5.074648 4.249367 6.436686 2.554433 0.000000 4.048215 2.114230 1.113587 2.166158 2.684666 3.318667 2.158654 2.888838 2.852537 4.432183 3.523279 2.716492 0.000000 5.448623 3.432448 2.173168 1.109069 2.165352 3.559931 2.658307 4.204482 4.278192 4.184535 3.203539 4.101373 2.606789 0.000000 4.300198 2.667012 2.183191 1.105988 2.193525 2.914854 2.978420 3.591873 3.342679 2.940829 2.973721 4.403439 3.071781 1.778324 0.000000 5.391750 4.221180 3.535421 2.172358 1.109044 2.172175 4.722142 3.534688 4.300934 2.775598 5.253532 6.019330 3.701601 2.440279 2.528023 0.000000 4.996346 3.672459 2.827255 2.170375 1.110784 2.177700 4.111208 2.836024 3.768574 3.518851 5.122961 5.094253 2.465045 2.481397 3.094897 1.775984 0.000000 4.335077 4.191921 4.178724 3.538669 2.142480 1.110837 5.713284 2.146561 3.494592 2.156518 6.444389 6.619753 4.060904 4.304806 3.900228 2.449664 2.408942 0.000000 5.711793 3.404582 2.137944 2.725708 4.020730 5.119303 1.109496 5.080796 4.665405 5.850361 2.158603 2.160636 2.435138 2.340841 3.287181 4.648501 4.014422 5.968384 0.000000 3.186127 2.779522 2.923591 3.342941 2.726916 2.190396 4.371936 1.109193 2.177481 3.519976 5.460234 4.762654 2.404250 4.172721 4.020105 3.742545 2.518938 2.533875 4.802873 0.000000 2.501186 3.361326 4.069266 4.266342 3.523077 2.192729 5.552231 1.103046 2.111536 2.887435 6.313023 5.992269 3.925307 5.277719 4.556624 4.328921 3.732052 2.387752 6.162452 1.785809 0.000000 2.460316 1.023547 2.159892 3.234234 4.171535 4.089968 2.559546 3.397910 2.032254 4.295942 2.734121 2.864367 2.901858 4.046111 3.155018 5.080744 4.651868 5.140232 3.630640 3.732491 4.138208 0.000000 3.190611 3.085017 3.609680 2.984095 2.896228 2.210331 4.806027 2.878174 2.734712 1.104719 4.785132 5.889994 4.290177 3.965944 2.396190 3.198503 3.921645 3.096661 5.401894 3.845427 3.343586 3.564204 0.000000 4.655939 4.512033 4.642682 3.564899 2.810474 2.195863 5.938167 3.534315 4.071819 1.105853 6.061425 7.153711 5.100002 4.312521 3.186799 2.546531 3.778148 2.498845 6.273247 4.363078 3.858037 5.177250 1.788444 0.000000 3.446541 4.166848 4.802376 4.255405 3.540896 2.199475 6.205303 2.797863 3.246610 1.104939 6.422312 7.127568 5.171514 5.246138 3.966352 3.774235 4.351474 2.501738 6.778312 3.837694 2.676918 4.769919 1.777212 1.790251 0.000000 4.516057 2.820546 2.936087 3.625059 5.046504 5.469078 2.218896 5.235748 4.062502 5.480077 1.106746 2.840603 3.913064 3.963683 3.273528 5.697211 5.601654 6.565032 3.102960 5.513962 6.108657 2.175117 4.564872 6.067173 6.175400 0.000000 6.093590 4.069613 3.548508 4.111098 5.648030 6.465388 2.189513 6.377071 5.434604 6.679124 1.104995 2.784969 4.334880 3.960985 3.983010 6.184087 6.017208 7.496280 2.486362 6.430495 7.367340 3.659208 5.868544 7.112808 7.523065 1.776675 0.000000 5.391579 3.410648 2.847155 2.800886 4.322312 5.148697 2.213261 5.396757 4.632636 5.175693 1.103974 3.526923 3.849932 2.748715 2.379825 4.698492 4.920587 6.176968 2.522430 5.640186 6.394256 3.266067 4.373887 5.471304 6.092472 1.785627 1.784364 0.000000 4.355483 2.758576 2.888373 4.362860 5.460086 5.772164 2.212492 4.934430 3.862935 6.360441 2.849294 1.105979 3.140151 4.739524 4.653520 6.421634 5.548072 6.716704 3.100590 4.754901 5.728552 2.328271 5.743829 7.186660 6.915617 2.689533 3.182616 3.872049 0.000000 5.991143 4.042706 3.533485 4.770343 6.033480 6.739212 2.196248 6.168552 5.310354 7.407767 2.786231 1.105260 3.715901 4.729968 5.146357 6.857409 6.003419 7.653511 2.503385 5.852355 7.093931 3.751059 6.801438 8.069317 8.134716 3.158213 2.559660 3.801585 1.783303 0.000000 5.213513 3.364020 2.799140 4.207373 5.115678 5.709050 2.205148 4.962803 4.390408 6.659614 3.523261 1.105744 2.478063 4.328646 4.873435 6.068403 4.861343 6.485952 2.511719 4.423196 5.844287 3.460127 6.278564 7.397433 7.319811 3.869107 3.792801 4.386749 1.783128 1.788267 0.000000 C10H19NO 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,5,4,8,7,6,3,9,2,1/E:(1,2)/CRV:10.3,12.1/rA:31O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s6;s1s2s8;s6;s7;s7;s3;s4;s4;s5;s5;s6;s7;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3366902 0.6497201 0.5319311 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= 6105 NPrTT= 30199 LenC2= 5870 LenP2D= 20193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.01D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.410422572958 -521.393562450507 0.016860122451 -521.615790068732 -0.222227618225 -521.479487492713 0.136302576019 -521.724242778688 -0.244755285975 -521.756073998729 -0.031831220041 -521.756565315920 -0.000491317190 -521.756707838755 -0.000142522836 -521.756727987571 -0.000020148816 -521.756760018450 -0.000032030879 -521.756760476922 -0.000000458472 -521.756760396807 0.000000080116 -521.756760531787 -0.000000134981 -521.756760559507 -0.000000027719 -521.756760559845 -0.000000000338 -521.756760559912 -0.000000000067 -521.756760559911 0.000000000001 -521.756760560 17 5.189938460727e+02 -2.751777928079e+03 9.418110888458e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 939524096 MDV= 860532788 LenX= 860532788 LenY= 860507383 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914376. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.43D-15 1.04D-09 XBig12= 1.21D+02 4.76D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.43D-15 1.04D-09 XBig12= 2.05D+01 1.50D+00. 93 vectors produced by pass 2 Test12= 5.43D-15 1.04D-09 XBig12= 2.53D-02 1.58D-02. 93 vectors produced by pass 3 Test12= 5.43D-15 1.04D-09 XBig12= 8.96D-06 2.71D-04. 38 vectors produced by pass 4 Test12= 5.43D-15 1.04D-09 XBig12= 4.40D-10 2.51D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.04D-09 XBig12= 2.28D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 413 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.923 3.815 113.908 -0.387 2.873 98.722 189.180 19.524 198.864 1.255 16.391 166.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1508.200S 2017-11-10T09:01:57.000+01:00 -18.71502 -14.01146 -9.98541 -9.94457 -9.91818 -9.90894 -9.89817 -9.89757 -9.89646 -9.89372 -9.89110 -9.87807 -0.92787 -0.83612 -0.73869 -0.73401 -0.68366 -0.63394 -0.62512 -0.61606 -0.57057 -0.52758 -0.51429 -0.49105 -0.44849 -0.42020 -0.41208 -0.40074 -0.39897 -0.39558 -0.37866 -0.35827 -0.35327 -0.34605 -0.34118 -0.33522 -0.32457 -0.31850 -0.31415 -0.29846 -0.29700 -0.29528 -0.28103 -0.27242 -0.27158 -0.20114 -0.18428 -0.01286 0.05769 0.07806 0.08271 0.09078 0.09836 0.10803 0.11149 0.11820 0.12854 0.13229 0.13779 0.13998 0.14168 0.14999 0.15462 0.16067 0.16681 0.17531 0.17908 0.18684 0.19321 0.19967 0.20648 0.21032 0.21250 0.22305 0.23016 0.24604 0.25392 0.25765 0.26767 0.27599 0.28991 0.29754 0.31021 0.31825 0.32631 0.33128 0.34210 0.35603 0.36009 0.37184 0.38042 0.39654 0.40266 0.40977 0.43107 0.43433 0.45098 0.45794 0.48102 0.48317 0.48818 0.50249 0.50965 0.52590 0.54452 0.56621 0.59294 0.64845 0.67376 0.70227 0.72259 0.73301 0.80179 0.82831 0.84736 0.88326 0.88448 0.89841 0.93182 0.95662 0.96598 0.97603 1.00894 1.03126 1.03326 1.05975 1.06122 1.08429 1.09271 1.10663 1.12495 1.13836 1.14607 1.16556 1.16837 1.17793 1.19884 1.24046 1.27309 1.28945 1.32371 1.37618 1.41476 1.46917 1.49979 1.71513 22.42162 22.49618 22.54608 22.60454 22.63210 22.63667 22.64689 22.66891 22.67992 22.68891 31.51072 41.58030 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 O N 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 -0.279221 -0.358894 0.040058 -0.430171 -0.446875 -0.026459 -0.123105 -0.505108 0.124957 -0.730737 -0.720180 -0.701046 0.200389 0.188787 0.225109 0.205129 0.194965 0.204176 0.204293 0.205727 0.240586 0.306908 0.233939 0.206542 0.227477 0.204750 0.220933 0.239305 0.213484 0.217142 0.217139 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.279221 -0.051986 0.240447 -0.016274 -0.046782 0.177717 0.081188 -0.058795 0.124957 -0.062779 -0.055191 -0.053281 0.00000 -8.49673214e-01 -1.62713341e+00 -5.39023003e-01 1.29923147e+02 3.81487254e+00 1.13907575e+02 -3.86579374e-01 2.87297170e+00 9.87223487e+01 -10.7278 0.0002 0.0006 0.0007 6.5846 11.4043 62.4935 78.6063 109.5857 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.0066 78.4962 109.5792 121.0322 164.1922 184.1134 197.8863 215.9342 227.2770 242.4370 306.5105 342.7704 358.4736 368.9645 413.8439 456.9021 465.4791 516.5068 533.7203 565.1631 620.1134 705.7583 750.6721 804.8305 838.6607 856.6162 871.8908 912.2618 930.7457 950.8753 959.7074 971.8325 988.5027 1012.8671 1053.1757 1063.3397 1100.3817 1109.0611 1148.9761 1155.4462 1178.1244 1201.0073 1216.3253 1234.1817 1267.5464 1289.3541 1302.5947 1317.0568 1329.0881 1332.0634 1346.2299 1353.6643 1358.8776 1384.2469 1388.3245 1393.1554 1401.6576 1409.4284 1449.8352 1454.2354 1463.1156 1466.5759 1471.9466 1475.3006 1482.9451 1483.9852 1488.9414 1613.0530 2925.0083 2950.9269 2967.1554 2975.6466 2977.1004 2979.6518 2980.2489 2981.3529 2985.0337 3014.4721 3043.2761 3065.2363 3072.5778 3074.7088 3076.0240 3076.3298 3080.0607 3084.5431 3517.0230 3.0070 2.4394 4.7549 2.9191 2.4700 1.2255 1.1541 1.2737 1.9782 2.7029 2.6638 2.3434 2.4535 2.5094 2.4573 2.6212 3.4406 1.9397 2.1078 2.3699 1.8234 3.0194 3.1860 2.4817 3.1450 2.1334 2.0652 1.2043 1.8635 1.4763 1.7465 1.9640 1.8863 1.8895 1.7584 1.6273 2.0540 1.8234 1.9346 1.9758 1.7775 1.3287 1.5119 1.3721 1.3404 1.5330 1.2922 1.5224 1.5175 1.4315 1.4392 1.4112 1.4019 1.2303 2.6759 1.2466 1.2942 1.4332 1.0928 1.0824 1.0813 1.0488 1.0500 1.0545 1.0553 1.0594 1.0559 5.1970 1.0835 1.0667 1.0734 1.0569 1.0464 1.0445 1.0406 1.0753 1.0628 1.0985 1.1001 1.0982 1.0986 1.0995 1.0982 1.0976 1.0982 1.0992 1.0754 0.0068 0.0089 0.0336 0.0252 0.0392 0.0245 0.0266 0.0350 0.0602 0.0936 0.1474 0.1622 0.1858 0.2013 0.2480 0.3224 0.4392 0.3049 0.3538 0.4460 0.4131 0.8861 1.0578 0.9471 1.3033 0.9223 0.9250 0.5905 0.9511 0.7864 0.9477 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