Gaussian 09 GINC-KIMIK2032 CBGUSER 000213361 EM64L-G09RevD.01 17-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 237.10706099999987 0 1 AuxInfo=1/0/N:11,12,8,9,17,15,16,13,14,6,7,10,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.1,17.4/rA:37P4OOO1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s5;s8;s9;s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s5;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7389.inp" -scrdir="/scratch/" chk=000213361.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 000213361 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 31 16 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 30.9737634 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 2 3 4 5 6 7 10 22 8 18 19 9 20 21 11 23 24 12 25 26 13 14 27 28 29 30 31 32 15 33 16 34 17 35 17 36 37 1.6574 1.6396 1.4695 1.7381 1.4538 1.4564 1.4201 1.0335 1.5301 1.1086 1.1077 1.5301 1.1066 1.1057 1.5246 1.109 1.1103 1.523 1.1106 1.1083 1.4133 1.41 1.0962 1.0971 1.0973 1.0968 1.0974 1.0962 1.3946 1.0854 1.3943 1.0936 1.3977 1.0898 1.3994 1.0907 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 2 3 3 4 1 1 1 1 10 2 2 2 8 8 18 3 3 3 9 9 20 6 6 6 11 11 23 7 7 7 12 12 25 5 5 13 8 8 8 27 27 28 9 9 9 30 30 31 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 2 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 5 4 5 5 6 7 10 22 22 8 18 19 18 19 19 9 20 21 20 21 21 11 23 24 23 24 24 12 25 26 25 26 26 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 17 35 35 17 36 36 16 37 37 103.2983 118.0902 95.8785 111.3297 106.3271 119.7152 115.5774 117.8046 123.9156 119.6466 115.8176 109.7269 101.358 111.013 112.121 112.7675 109.2958 103.1708 107.3791 111.1964 112.1587 111.9807 110.6419 110.5993 109.5178 110.8631 110.4632 109.7742 105.5099 111.1983 109.0732 109.6306 110.8205 110.8774 105.0495 117.5976 122.3878 120.0047 112.0116 110.9418 111.7121 107.2263 107.6609 107.0327 111.8517 110.8674 111.9898 107.0377 107.642 107.1927 119.5591 120.5817 119.8591 119.2414 121.8407 118.9008 120.6596 119.4789 119.8615 121.0323 119.2082 119.759 119.4965 120.3032 120.1997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 22 22 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 5 5 14 14 5 5 13 13 10 10 33 33 10 10 34 34 13 13 35 35 14 14 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 6 6 7 7 7 10 22 10 22 10 22 8 18 19 9 20 21 13 14 13 14 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 16 37 16 37 15 37 15 37 93.8222 -29.532 -157.8334 50.4666 178.1796 -49.8391 161.6938 -8.8898 -92.5756 96.8408 34.5523 -136.0313 -84.828 156.4825 40.4924 -157.2149 84.1563 -37.013 178.5401 -0.3096 -10.5482 170.6021 -166.7082 -44.7375 71.2842 -54.8939 67.0769 -176.9015 68.9853 -169.044 -53.0224 -175.3396 -52.8272 61.6933 -60.0922 62.4202 176.9406 64.9975 -172.4901 -57.9697 61.0036 -179.2123 -59.8735 -60.4101 59.374 178.7128 -176.3517 -56.5675 62.7713 60.6549 -179.9575 -60.2816 -60.8429 58.5447 178.2206 -177.0972 -57.7096 61.9664 -178.0999 1.8155 0.7784 -179.3062 177.9404 -3.5827 -0.8824 177.5945 -0.1121 179.8912 179.9719 -0.0248 0.327 -179.9361 -178.1951 1.5419 -0.4424 179.8507 179.5543 -0.1527 0.3343 -179.9584 -179.4012 0.3061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53066 LenC2= 9482 LenP2D= 29488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.46D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00312 0.00359 0.00374 0.00427 0.00461 0.00625 0.00959 0.01281 0.01384 0.01868 0.01975 0.02037 0.02063 0.02108 0.02117 0.02136 0.02143 0.02206 0.02286 0.02640 0.03708 0.03736 0.04900 0.04920 0.05132 0.05482 0.05511 0.05516 0.05578 0.05598 0.05612 0.05678 0.08087 0.08183 0.09236 0.11057 0.11744 0.11802 0.12024 0.12064 0.13207 0.13419 0.14037 0.15580 0.15945 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16013 0.16019 0.16027 0.16130 0.17056 0.20065 0.21780 0.21934 0.22000 0.22014 0.22081 0.22447 0.22751 0.23507 0.23697 0.25147 0.26269 0.29422 0.29662 0.29999 0.30191 0.31577 0.32537 0.32578 0.32706 0.32787 0.32817 0.32896 0.32978 0.33091 0.33980 0.33995 0.34009 0.34070 0.34108 0.34204 0.34431 0.34736 0.34845 0.35297 0.35384 0.37554 0.38201 0.39488 0.40907 0.41599 0.42330 0.42385 0.43805 0.44606 0.45681 0.46072 0.48523 0.80119 RFO step: Lambda=-1.05890211D-07. 1 2 3 0.00196234 0.00000185 0.00000000 0.00000115 0.00000063 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.28385 3.27254 2.99686 3.28303 2.82090 2.81880 2.68143 1.93209 2.90009 2.08492 2.09232 2.89176 2.09297 2.09340 2.91996 2.09144 2.09154 2.92077 2.08908 2.08920 2.68512 2.68505 2.09060 2.08671 2.08970 2.09006 2.08676 2.09057 2.66567 2.07335 2.66550 2.07049 2.67232 2.07103 2.67266 2.07071 2.06892 1.88539 2.02678 1.64394 1.91106 1.85759 2.11383 2.04387 2.08989 2.21201 2.00365 2.06439 1.95893 1.80120 1.90298 1.94807 1.93544 1.91240 1.85600 1.90814 1.90508 1.94241 1.94737 1.90385 1.93826 1.90487 1.90669 1.92339 1.91646 1.87291 1.94280 1.89700 1.90155 1.92568 1.92683 1.86812 2.07581 2.12083 2.08654 1.94528 1.93201 1.94064 1.88080 1.88411 1.87835 1.94314 1.93056 1.94493 1.87995 1.88296 1.87962 2.09558 2.09185 2.09576 2.08917 2.10153 2.09233 2.10471 2.08227 2.09620 2.11118 2.07790 2.09408 2.07918 2.10172 2.10227 1.70849 -0.44526 -2.67594 0.94105 -3.11977 -0.80676 -3.03271 0.19586 -1.10958 2.11899 1.08536 -1.96925 -1.33484 2.84852 0.81664 3.12059 1.02175 -1.05951 3.09672 -0.04229 -0.13454 3.00963 -3.08071 -0.95684 1.08607 -1.06829 1.05557 3.09848 1.06933 -3.08999 -1.04708 -3.12917 -1.00478 1.02513 -1.05265 1.07175 3.10166 1.07844 -3.08035 -1.05044 1.05035 -3.13974 -1.05279 -1.06266 1.03044 3.11738 -3.12217 -1.02908 1.05787 1.05294 -3.14061 -1.05020 -1.05469 1.03494 3.12535 -3.11608 -1.02645 1.06396 -3.13809 0.00385 0.00097 -3.14027 3.13378 -0.02672 -0.00522 3.11747 0.00440 -3.13832 -3.13753 0.00293 0.00418 3.13722 -3.11860 0.01444 -0.00545 -3.14143 3.13728 0.00131 0.00114 3.13712 -3.13182 0.00415 0.00004 0.00008 -0.00020 0.00001 0.00004 0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00022 0.00002 -0.00004 0.00015 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-0.00145 -0.00070 -0.00149 -0.00101 -0.00180 -0.00097 -0.00176 0.00021 0.00028 0.00030 -0.00059 -0.00047 -0.00042 0.00203 0.00203 0.00286 0.00286 0.00052 0.00054 0.00051 0.00046 0.00048 0.00045 0.00051 0.00053 0.00050 0.00056 0.00062 0.00042 0.00048 0.00055 0.00035 0.00057 0.00064 0.00044 -0.00070 -0.00072 -0.00071 -0.00064 -0.00066 -0.00065 -0.00057 -0.00059 -0.00058 -0.00063 -0.00071 -0.00070 -0.00062 -0.00069 -0.00069 -0.00048 -0.00056 -0.00055 0.00019 0.00025 0.00019 0.00025 0.00001 0.00008 0.00001 0.00008 -0.00031 -0.00004 -0.00037 -0.00010 -0.00010 -0.00008 -0.00017 -0.00015 0.00022 0.00012 -0.00005 -0.00016 -0.00002 0.00009 -0.00003 0.00007 3.28414 3.27283 2.99667 3.28300 2.82106 2.81892 2.68152 1.93208 2.90003 2.08494 2.09229 2.89175 2.09300 2.09337 2.91992 2.09144 2.09156 2.92068 2.08911 2.08921 2.68509 2.68504 2.09061 2.08671 2.08969 2.09007 2.08677 2.09055 2.66570 2.07334 2.66549 2.07047 2.67228 2.07103 2.67268 2.07070 2.06892 1.88510 2.02708 1.64390 1.91109 1.85771 2.11367 2.04367 2.08951 2.21207 2.00379 2.06426 1.95897 1.80116 1.90292 1.94801 1.93552 1.91243 1.85596 1.90813 1.90500 1.94233 1.94757 1.90386 1.93824 1.90481 1.90683 1.92344 1.91640 1.87286 1.94300 1.89687 1.90156 1.92570 1.92682 1.86801 2.07571 2.12089 2.08659 1.94531 1.93201 1.94065 1.88078 1.88410 1.87835 1.94317 1.93054 1.94503 1.87988 1.88295 1.87958 2.09556 2.09189 2.09574 2.08913 2.10158 2.09233 2.10470 2.08229 2.09620 2.11119 2.07795 2.09402 2.07920 2.10173 2.10224 1.70947 -0.44429 -2.67489 0.93949 -3.12113 -0.80821 -3.03341 0.19437 -1.11060 2.11719 1.08439 -1.97101 -1.33463 2.84879 0.81694 3.11999 1.02128 -1.05994 3.09875 -0.04026 -0.13168 3.01249 -3.08018 -0.95630 1.08658 -1.06783 1.05605 3.09894 1.06984 -3.08946 -1.04658 -3.12861 -1.00415 1.02556 -1.05217 1.07229 3.10200 1.07901 -3.07971 -1.05000 1.04965 -3.14046 -1.05350 -1.06330 1.02978 3.11674 -3.12275 -1.02967 1.05729 1.05231 -3.14131 -1.05091 -1.05531 1.03425 3.12466 -3.11657 -1.02700 1.06340 -3.13790 0.00409 0.00117 -3.14003 3.13379 -0.02664 -0.00520 3.11755 0.00409 -3.13836 -3.13790 0.00283 0.00408 3.13714 -3.11877 0.01429 -0.00523 -3.14131 3.13723 0.00115 0.00112 3.13720 -3.13186 0.00422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000018 0.008636 0.001962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.958033e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 2 3 4 5 6 7 10 22 8 18 19 9 20 21 11 23 24 12 25 26 13 14 27 28 29 30 31 32 15 33 16 34 17 35 17 36 37 1.7377 1.7318 1.5859 1.7373 1.4928 1.4916 1.4189 1.0224 1.5347 1.1033 1.1072 1.5303 1.1076 1.1078 1.5452 1.1067 1.1068 1.5456 1.1055 1.1056 1.4209 1.4209 1.1063 1.1042 1.1058 1.106 1.1043 1.1063 1.4106 1.0972 1.4105 1.0957 1.4141 1.0959 1.4143 1.0958 1.0948 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 2 3 3 4 1 1 1 1 10 2 2 2 8 8 18 3 3 3 9 9 20 6 6 6 11 11 23 7 7 7 12 12 25 5 5 13 8 8 8 27 27 28 9 9 9 30 30 31 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 2 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 5 4 5 5 6 7 10 22 22 8 18 19 18 19 19 9 20 21 20 21 21 11 23 24 23 24 24 12 25 26 25 26 26 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 17 35 35 17 36 36 16 37 37 108.0252 116.1258 94.1909 109.4955 106.4319 121.1136 117.1053 119.7419 126.739 114.8009 118.281 112.2382 103.2014 109.0325 111.616 110.8926 109.5726 106.3411 109.3281 109.1531 111.2918 111.5761 109.0827 111.0543 109.1412 109.245 110.202 109.8051 107.3099 111.3144 108.69 108.9505 110.3334 110.3993 107.0356 118.9352 121.5148 119.5498 111.4562 110.6963 111.1903 107.7621 107.9518 107.6212 111.3337 110.6128 111.4366 107.713 107.8855 107.6942 120.0676 119.8543 120.0781 119.7005 120.4087 119.8819 120.5912 119.3055 120.1032 120.9616 119.0547 119.9818 119.128 120.42 120.4513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 22 22 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 5 5 14 14 5 5 13 13 10 10 33 33 10 10 34 34 13 13 35 35 14 14 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 6 6 7 7 7 10 22 10 22 10 22 8 18 19 9 20 21 13 14 13 14 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 16 37 16 37 15 37 15 97.8892 -25.5116 -153.3199 53.9181 -178.7495 -46.2241 -173.7616 11.2221 -63.5745 121.4092 62.1868 -112.8295 -76.4807 163.2079 46.7903 178.7964 58.5417 -60.7057 177.4291 -2.4231 -7.7086 172.4392 -176.5115 -54.823 62.2271 -61.2086 60.48 177.5301 61.2681 -177.0433 -59.9932 -179.2882 -57.5694 58.7358 -60.3122 61.4065 177.7118 61.7902 -176.491 -60.1858 60.1805 -179.8937 -60.3204 -60.8861 59.0396 178.613 -178.8874 -58.9617 60.6117 60.3292 -179.9435 -60.1722 -60.4295 59.2979 179.0692 -178.5384 -58.8111 60.9602 -179.7993 0.2204 0.0558 -179.9245 179.5524 -1.5309 -0.2988 178.6178 0.2523 -179.8125 -179.7674 0.1678 0.2395 179.7496 -178.6829 0.8272 -0.3123 -179.9905 179.7531 0.0749 0.0654 179.7435 -179.4402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.10706099999987 AuxInfo=1/0/N:11,12,8,9,17,15,16,13,14,6,7,10,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.1,17.4/rA:37P4OOO1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s5;s8;s9;s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s5;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.657442 0.000000 1.639606 2.585654 0.000000 1.469466 2.683293 2.569117 0.000000 1.738094 2.521543 2.703986 2.777112 0.000000 2.634605 1.453780 3.410574 3.050319 3.869746 0.000000 2.652799 2.984498 1.456448 3.898809 3.090746 3.974498 0.000000 3.336890 2.440544 3.383656 3.781593 4.769597 1.530079 3.785416 0.000000 3.861582 4.132673 2.340535 4.856784 4.578159 4.763711 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|37 H 1S|2S 0.74217 1.22742 0.95278 1.02765 1.02251 0.14254 1.83020 1.83175 1.83335 0.16507 0.16488 0.16470 0.57732 0.58414 0.59657 0.33737 0.24526 0.14061 1.13229 0.85947 0.92607 0.94930 1.04269 1.26498 1.15117 0.29921 0.47914 0.43861 1.13230 0.85942 0.92697 0.96744 1.30230 1.03101 1.12355 0.50254 0.26386 0.36925 1.13251 0.85914 0.95547 0.99964 1.18534 1.15924 1.06362 0.46084 0.43267 0.34539 1.15910 0.83121 0.79097 0.88602 0.94525 1.21652 0.96114 0.24382 0.54058 0.31176 1.17443 0.81415 0.74851 0.61494 0.72546 0.90134 0.95528 0.03855 0.10987 0.21526 1.17442 0.81414 0.74905 0.61379 0.96325 0.83479 0.78766 0.16651 0.05565 0.08703 1.17427 0.81430 0.72809 0.59368 0.86594 0.87924 0.92886 0.04349 0.12301 0.18237 1.17427 0.81424 0.72609 0.60864 0.90886 0.86320 0.89576 0.17610 0.07208 0.13474 1.17442 0.81410 0.76993 0.27300 0.81747 0.79730 0.94952 -0.12656 0.18952 -0.20851 1.17421 0.81436 0.72359 0.68616 0.87777 0.92068 0.92608 0.13955 0.21604 0.22010 1.17421 0.81439 0.72494 0.67454 0.92592 0.90051 0.89834 0.22506 0.18248 0.17282 1.17431 0.81414 0.74807 0.51946 0.91734 0.80846 0.92090 0.10540 0.26714 0.15837 1.17430 0.81412 0.74898 0.53377 0.94545 0.79267 0.91282 0.08454 0.24551 0.09729 1.17440 0.81414 0.75787 0.49908 0.92817 0.75546 0.93513 0.04389 0.24100 0.04892 1.17440 0.81410 0.75664 0.51980 0.92203 0.74949 0.94501 -0.02708 0.24267 0.12969 1.17435 0.81419 0.75245 0.50926 0.93888 0.78072 0.91276 0.14831 0.25292 -0.01709 0.51342 0.26841 0.50989 0.24567 0.51435 0.25759 0.51372 0.26336 0.48037 0.16941 0.51170 0.28676 0.51044 0.25088 0.50938 0.26489 0.51259 0.27081 0.51410 0.27234 0.51321 0.26043 0.51308 0.26611 0.51378 0.26999 0.51354 0.25714 0.51448 0.27489 0.52074 0.25410 0.51000 0.20843 0.51939 0.25464 0.51854 0.25294 0.52012 0.24850 1.9106 1.6513 -3.5957 4.3939 -97.3645 -111.4906 -108.5885 -0.7379 -0.8071 1.7711 8.4500 -5.6761 -2.7740 -0.7379 -0.8071 1.7711 -5.0446 64.8291 39.4124 25.3768 -0.6237 18.7884 -23.9836 13.1649 11.2243 0.5284 -5225.5047 -1876.8764 -634.5116 -345.9887 39.6531 -412.6933 163.5348 39.0211 168.7739 -1276.9237 -975.3229 -440.5691 52.8663 10.6457 -105.7916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.10706099999987 AuxInfo=1/0/N:11,12,8,9,17,15,16,13,14,6,7,10,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.1,17.4/rA:37P4OOO1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s5;s8;s9;s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s5;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.737739 0.000000 1.731753 2.807328 0.000000 1.585868 2.821654 2.710540 0.000000 1.737302 2.545428 2.778361 2.894919 0.000000 2.758963 1.492758 3.715220 3.176276 3.918994 0.000000 2.790509 3.308174 1.491643 4.097526 3.201310 4.391903 0.000000 3.404910 2.513467 3.680696 3.742105 4.852891 1.534662 4.295129 0.000000 4.070359 4.700835 2.418908 5.107282 4.608169 5.581659 1.530255 5.136809 0.000000 2.825030 3.946570 3.439815 3.646027 1.418949 5.294719 3.766627 6.146656 4.930147 0.000000 4.797731 3.874746 5.142618 4.805495 6.267417 2.539006 5.803933 1.545174 6.519641 7.572247 0.000000 5.321351 5.689927 3.814803 6.523896 5.556043 6.631695 2.539682 6.188176 1.545606 5.799726 7.542722 0.000000 4.103484 4.909918 4.710260 4.983408 2.446086 6.312322 4.734220 7.279065 5.875733 1.420904 8.706071 6.470304 0.000000 3.206448 4.723021 3.438036 3.596992 2.477910 5.927640 4.008491 6.566749 4.834762 1.420869 7.957614 5.859413 2.455447 0.000000 5.277073 6.258696 5.690416 5.988699 3.739516 7.648916 5.690146 8.558157 6.608388 2.453007 9.994645 7.117334 1.410613 2.828438 0.000000 4.616368 6.112037 4.695243 4.902820 3.757183 7.335406 5.101318 7.963369 5.703777 2.448354 9.353034 6.564842 2.820525 1.410522 2.438671 0.000000 5.496996 6.779115 5.694741 5.967564 4.260876 8.104420 5.855718 8.869158 6.539989 2.842214 10.294421 7.166169 2.453554 2.458146 1.414129 1.414313 0.000000 3.627918 2.048859 4.621559 4.162282 4.464404 1.103292 5.073573 2.195432 6.316823 5.878106 2.817409 7.200368 6.720730 6.690030 8.106505 8.079964 8.716676 0.000000 2.875834 2.128897 4.090928 2.735916 4.088527 1.107207 5.040165 2.189295 6.213143 5.372801 2.808674 7.398665 6.442400 5.886357 7.725050 7.270281 8.096395 1.805995 0.000000 3.016094 3.629764 2.131963 4.415074 2.787198 4.936821 1.107552 5.120857 2.190709 3.073774 6.660499 2.808478 3.831638 3.463340 4.728527 4.431604 4.992380 5.530445 5.535969 0.000000 3.030364 2.917145 2.129896 4.434897 3.502520 3.896364 1.107777 3.751234 2.194450 4.355113 5.235117 2.824770 5.221388 4.850298 6.319942 6.014566 6.672501 4.410361 4.732137 1.804462 0.000000 2.356631 2.442968 3.504539 3.549195 1.022418 3.822711 3.701831 4.939654 5.195594 2.105584 6.301266 5.978032 2.617325 3.382597 4.021031 4.550470 4.817563 4.118902 4.084481 3.257080 3.729221 0.000000 3.764984 2.720609 3.719889 4.459173 5.026037 2.166543 3.939295 1.106740 4.702417 6.312090 2.189416 5.537590 7.354943 6.815571 8.641019 8.187439 9.018607 2.529190 3.094913 4.796963 3.185427 5.042753 0.000000 3.057953 2.780084 3.051640 3.189007 4.698219 2.167925 3.903050 1.106795 4.572732 5.849339 2.184367 5.797895 7.102630 6.039275 8.286914 7.400106 8.427427 3.098836 2.518868 4.807164 3.619051 5.012396 1.782920 0.000000 4.272046 5.252322 2.616692 5.105651 4.731650 6.176477 2.155922 5.808201 1.105496 4.772434 7.182349 2.190543 5.744829 4.377928 6.285992 5.070454 5.995514 7.004062 6.658709 2.521126 3.092582 5.472520 5.533685 5.103437 0.000000 4.297312 4.806590 2.630591 5.142019 5.188972 5.407778 2.159342 4.679225 1.105557 5.679226 5.920213 2.191429 6.743289 5.535865 7.543490 6.489537 7.439240 6.182783 6.033705 3.092805 2.521526 5.769957 4.246166 4.040096 1.777779 0.000000 5.402248 4.182222 5.878451 5.551387 6.693845 2.810810 6.387197 2.205002 7.199098 8.064239 1.106297 8.089074 9.086151 8.606949 10.429026 10.015874 10.858114 2.638337 3.184690 7.173249 5.678643 6.561393 2.556695 3.113422 7.946682 6.662163 0.000000 5.474071 4.696502 5.507375 5.477014 7.017528 3.501585 6.094381 2.193836 6.566864 8.270725 1.104237 7.539317 9.449587 8.550495 10.701528 9.920450 10.923859 3.828862 3.818190 7.053081 5.539017 7.129283 2.532449 2.525916 7.242088 5.815424 1.785659 0.000000 4.925512 4.214209 5.469338 4.583281 6.441744 2.807679 6.355211 2.201289 7.105224 7.696898 1.105822 8.260506 8.873160 7.994698 10.126942 9.371336 10.360805 3.188171 2.623716 7.170157 5.924614 6.529850 3.114222 2.544723 7.642476 6.523508 1.789095 1.783672 0.000000 5.509023 5.946372 4.160428 6.794603 5.396443 7.065720 2.812584 6.837956 2.203624 5.439853 8.268651 1.106012 5.901944 5.559813 6.426493 6.109582 6.527409 7.589553 7.810667 2.627936 3.201822 5.781350 6.219664 6.490646 2.553552 3.116717 8.771748 8.373901 8.956572 0.000000 6.222069 6.671145 4.608835 7.299777 6.548944 7.523181 3.500069 6.933389 2.193178 6.710609 8.202687 1.104266 7.397655 6.608732 7.932826 7.201961 7.847000 8.132359 8.264114 3.819926 3.832853 7.030924 6.284896 6.461212 2.534604 2.532556 8.799622 8.073433 8.917448 1.784893 0.000000 5.527214 5.550919 4.169123 6.822078 5.800702 6.398143 2.813022 5.902075 2.205125 6.252393 7.192155 1.106282 6.879230 6.515222 7.664533 7.336287 7.879840 6.830820 7.280263 3.179855 2.646379 6.060866 5.098894 5.687805 3.117275 2.559632 7.618610 7.168515 8.017063 1.788484 1.784897 0.000000 4.405686 4.823531 5.152608 5.427712 2.669418 6.223576 5.031064 7.297067 6.292856 2.185144 8.693474 6.758835 1.097170 3.450062 2.178290 3.917694 3.446445 6.454623 6.435067 4.129532 5.301022 2.401383 7.306088 7.286157 6.335639 7.147217 8.942951 9.490684 8.917736 6.177032 7.754459 7.006700 0.000000 2.799655 4.492104 2.876042 2.890747 2.730179 5.521313 3.772074 5.991510 4.475160 2.189820 7.321142 5.708683 3.452286 1.095657 3.923893 2.174848 3.446871 6.407455 5.413169 3.527890 4.655616 3.738431 6.325925 5.331534 3.970539 4.999780 8.068670 7.844850 7.303265 5.608764 6.389188 6.383505 4.361178 0.000000 6.237609 7.066172 6.680069 7.000178 4.613142 8.471605 6.555630 9.440729 7.472266 3.441785 10.874635 7.828578 2.168940 3.924352 1.095943 3.435460 2.180709 8.833210 8.577890 5.537045 7.110804 4.716182 9.477141 9.240288 7.191295 8.448256 11.241905 11.609013 11.032694 7.045295 8.643529 8.327549 2.496929 5.019790 0.000000 5.222515 6.835238 5.122015 5.284887 4.639788 7.963621 5.629854 8.464665 6.003343 3.436576 9.806694 6.919715 3.916260 2.165991 3.434444 1.095771 2.179428 8.791161 7.838328 5.084315 6.625649 5.508232 8.732675 7.786228 5.211740 6.713669 10.552970 10.300935 9.771903 6.528380 7.421114 7.787589 5.013430 2.488599 4.345812 0.000000 6.564222 7.872068 6.683970 6.964702 5.355680 9.191832 6.808221 9.935624 7.362441 3.937035 11.358407 7.906213 3.446032 3.449496 2.183172 2.183671 1.094824 9.810564 9.164225 5.933468 7.660784 5.895244 10.081250 9.460698 6.733344 8.279814 11.940209 11.968785 11.409369 7.207785 8.501699 8.676614 4.350978 4.349019 2.518161 2.516769 0.000000 0.5607849 0.2357416 0.1894208 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= 209 209 209 209 209 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 10731 NPrTT= 53066 LenC2= 9481 LenP2D= 29295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.96D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 210 211 211 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1089.29318018144 -1089.22193039510 0.071249786341 -1089.62105302599 -0.399122630884 -1088.49832900635 1.122724019634 -1089.78149835686 -1.283169350512 -1089.85905038790 -0.077552031040 -1089.86352261391 -0.004472226002 -1089.86392686188 -0.000404247968 -1089.86396348030 -0.000036618421 -1089.86396609100 -0.000002610699 -1089.86393221026 0.000033880739 -1089.86393230355 -0.000000093296 -1089.86393253942 -0.000000235864 -1089.86393272178 -0.000000182362 -1089.86393273848 -0.000000016706 -1089.86393273991 -0.000000001423 -1089.86393273997 -0.000000000060 -1089.86393273999 -0.000000000028 -1089.86393274 18 1.086167845263e+03 -5.372746501219e+03 1.789112219153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.51690578e-01 6.49662575e-01 -1.41464316e+00 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 15 8 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 -0.033217120 0.032411963 -0.095769438 0.004663507 -0.010148711 -0.022991060 0.004211956 0.026368045 0.015866725 -0.001518309 -0.065937475 0.111173161 -0.004579248 -0.006431160 -0.004898769 0.015495337 -0.005852531 -0.012068897 0.001983815 0.018455459 0.004614414 -0.000112796 0.003823715 0.003308251 -0.000180104 0.001317137 0.002418869 0.007622634 0.003470158 -0.008088697 0.006862603 0.001647690 0.002620399 0.002774202 0.007711151 -0.001281390 0.003008834 -0.000180526 0.001757444 0.008250463 0.000427642 0.006400467 -0.007875448 -0.000861768 -0.008059657 -0.005125037 -0.000209367 0.008523634 -0.009507949 -0.000253741 0.004319290 0.005857245 0.000263804 0.005701325 0.000395580 0.001199880 0.000492683 0.001505208 0.001930505 -0.003473214 -0.000024577 0.000120326 -0.000955919 0.003755478 0.000574864 0.011264650 0.000030507 -0.003284019 -0.001288039 -0.001287397 -0.003140529 -0.000898842 -0.001363310 -0.001574824 -0.003631340 -0.001129881 -0.001624177 -0.002405186 0.001534156 -0.003015128 -0.005553597 0.003304847 0.003713350 0.001426032 -0.000468156 -0.003986531 0.004177735 -0.005777453 0.001485341 -0.001410639 0.002774867 0.003993956 0.001354635 0.002870186 -0.002811321 -0.005486700 0.003143118 0.000644448 -0.007373915 0.001782151 0.000321267 -0.001555415 -0.002977316 -0.000116865 -0.003173975 -0.000576527 -0.000181074 0.003422856 -0.006106068 -0.000270954 0.001522119 0.111173161 0.016955415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.89489784215 -1089.89493867524 -0.000040833092 -1089.89493857441 0.000000100831 -1089.89493877678 -0.000000202370 -1089.89493878623 -0.000000009448 -1089.89493879129 -0.000000005062 -1089.89493879154 -0.000000000254 -1089.89493879158 -0.000000000031 -1089.89493879161 -0.000000000030 -1089.89493879 9 1.084993854028e+03 -5.316151936496e+03 1.761669855296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.510467 -18.794977 -18.789445 -18.743018 -14.032746 -9.959675 -9.956563 -9.954239 -9.909003 -9.908620 -9.906819 -9.903439 -9.900924 -9.900622 -9.900556 -9.892476 -9.891844 -6.479602 -4.696488 -4.695402 -4.695254 -0.968934 -0.929566 -0.879924 -0.853628 -0.766740 -0.717052 -0.712998 -0.677980 -0.672652 -0.630630 -0.617912 -0.573161 -0.559516 -0.542141 -0.536515 -0.520030 -0.489518 -0.466597 -0.460211 -0.439320 -0.433031 -0.421951 -0.397340 -0.394088 -0.390073 -0.384499 -0.383215 -0.375264 -0.367627 -0.361140 -0.349407 -0.342341 -0.328627 -0.321932 -0.320552 -0.316932 -0.307710 -0.304616 -0.299572 -0.297979 -0.289690 -0.279027 -0.258361 -0.250482 -0.239766 -0.238694 -0.226619 -0.191256 -0.043697 -0.038640 -0.029222 0.003727 0.037663 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1.183900 1.193812 1.212423 1.273553 1.295051 1.322813 1.335389 1.436023 1.502271 1.574374 1.592032 1.779270 4.672771 4.718096 4.834391 6.289447 22.278756 22.468060 22.488741 22.541319 22.556424 22.586221 22.592878 22.632781 22.640785 22.646359 22.675286 22.769438 31.524032 41.461155 41.495971 41.554863 166.656678 106.133422 29.117831 29.117392 29.118470 22.045203 15.957840 15.959792 15.959424 15.955920 15.955577 15.956063 15.954794 15.958015 15.957916 15.956287 15.957927 15.957785 15.609387 14.675003 14.677420 14.672650 2.452092 2.650027 2.728531 2.047504 1.571207 1.479866 1.456607 1.603144 1.728047 1.695607 1.593305 1.746078 1.467402 1.459382 1.373555 1.703795 1.290824 1.637166 1.514643 1.268048 0.958113 1.342956 1.542039 1.353829 1.272389 1.505910 1.251405 1.208182 1.097650 1.570779 1.373805 1.294252 1.480209 1.469912 1.402755 1.208640 1.553357 1.435924 1.375896 1.229808 1.578451 1.533068 2.033041 2.188933 2.188095 2.238780 1.180918 1.506882 3.285903 1.426949 1.574236 2.487992 2.428542 2.055007 1.732210 1.480969 1.338813 1.288546 1.362078 1.348966 1.513775 1.248437 1.272941 1.219095 1.196656 1.406686 1.254681 1.320822 1.328527 1.295201 1.288481 0.993170 1.190010 1.094142 1.331917 1.467164 1.623974 1.238155 1.333183 1.138420 1.587188 1.080324 1.547958 1.404965 1.224907 1.344599 1.262026 1.343413 1.308809 1.391955 1.375013 1.462512 1.501700 1.440872 1.544576 1.448943 1.530221 1.552083 1.402797 1.369954 1.410261 1.881454 1.784990 1.602626 1.662616 1.462376 1.998782 1.940504 2.393697 1.795194 2.322778 1.888421 2.536461 2.248296 2.397426 1.975634 2.522443 1.710487 2.172110 2.512384 2.166153 2.217736 2.159504 2.249700 2.764333 2.377216 2.396503 1.961035 2.413663 2.309453 2.885255 2.537743 2.666202 2.763228 2.774582 2.827305 2.627704 2.877297 3.047900 2.968876 2.917264 2.717053 2.933558 2.951050 2.942145 2.886638 3.011666 2.879220 2.908757 3.027044 2.920268 2.862661 2.767242 2.711132 2.704859 2.763120 2.608387 2.683161 2.607367 2.698425 2.656577 2.783944 2.750308 2.859971 2.560308 2.627036 2.703758 2.765276 2.833870 2.858082 2.776391 3.750355 3.233784 4.891271 4.784400 5.238363 11.467802 11.519541 11.477324 25.483945 57.410091 57.409493 57.408702 57.408130 57.405988 57.396689 57.397493 57.391748 57.376560 57.376525 57.395472 57.381055 80.071194 105.849640 105.847809 105.841917 431.509476 1.084993854028D+03 PT3200.200S 2017-11-17T05:54:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 P O 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 1.413718 -0.542913 -0.478644 -0.593861 -0.886374 -0.297783 -0.246303 -0.333254 -0.373975 0.549815 -0.698551 -0.693208 -0.433586 -0.349453 -0.198059 -0.226747 -0.266752 0.218179 0.244445 0.228065 0.222920 0.350227 0.201540 0.238681 0.225735 0.216601 0.213569 0.226368 0.220805 0.216232 0.229323 0.210629 0.225154 0.281570 0.225976 0.228524 0.231385 0.00000 -9.95967 -9.95656 -9.95424 -9.90900 -9.90862 -9.90682 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91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.51047 -18.79498 -18.78944 -18.74302 -14.03275 -9.95967 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-0.48350 0.17784 0.10232 0.08486 0.14985 -0.08142 0.16987 -0.66120 -0.28926 0.03314 1.06152 0.31849 -0.41247 -0.48657 -0.19962 0.73558 0.10236 0.09741 0.26117 -0.10021 0.05275 0.09377 -0.10391 0.24649 -0.16510 -2.41948 0.00610 -0.23297 1.27584 -1.44009 -0.17404 -0.20559 2.39684 -1.03813 -0.25728 1.32910 0.46744 2.13876 0.21762 -0.01357 -0.01491 0.01740 0.00884 0.04995 -0.04194 -0.06872 -0.00154 -0.00576 0.15394 -0.00951 -0.00568 0.00647 0.00551 0.00491 -0.00339 -0.01442 -0.04678 -0.04043 -0.00150 -0.00704 0.00339 -0.00747 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|37 H 1S|2S 0.74224 1.22732 0.95417 1.02647 1.03397 0.23334 1.82881 1.82932 1.83069 0.16578 0.16537 0.16469 0.54827 0.55295 0.57600 0.34372 0.27707 0.13240 1.13244 0.85937 0.93717 0.95474 1.02794 1.25300 1.11577 0.33050 0.48815 0.44584 1.13247 0.85931 0.93906 0.97397 1.30112 0.96870 1.11904 0.51219 0.28788 0.39949 1.13273 0.85901 0.96785 1.01027 1.18235 1.12986 0.99898 0.48385 0.44756 0.37025 1.15911 0.83119 0.79307 0.88431 0.94366 1.17056 1.00736 0.25060 0.49401 0.35750 1.17447 0.81417 0.75002 0.61220 0.71039 0.89272 0.96005 0.03499 0.12030 0.20023 1.17446 0.81415 0.74916 0.61578 0.96932 0.80425 0.79439 0.18514 0.02753 0.08728 1.17428 0.81432 0.72829 0.59976 0.86069 0.88084 0.92458 0.05920 0.12952 0.18161 1.17428 0.81427 0.72653 0.60762 0.93684 0.83817 0.88892 0.21310 0.04739 0.12665 1.17443 0.81413 0.76934 0.28116 0.81446 0.80969 0.93264 -0.12815 0.15235 -0.17093 1.17424 0.81440 0.72338 0.69085 0.87215 0.91368 0.91876 0.14535 0.21301 0.21115 1.17425 0.81441 0.72409 0.68581 0.92012 0.89253 0.89065 0.21488 0.18808 0.17526 1.17434 0.81416 0.74718 0.53661 0.90724 0.81828 0.90308 0.09845 0.25777 0.16344 1.17433 0.81414 0.74966 0.53719 0.93336 0.80578 0.89404 0.10344 0.22718 0.12002 1.17443 0.81416 0.75769 0.51338 0.91778 0.77156 0.91070 0.05027 0.21189 0.07112 1.17443 0.81413 0.75660 0.52859 0.90865 0.77008 0.92058 -0.02600 0.23456 0.13440 1.17439 0.81421 0.75218 0.52606 0.92990 0.79169 0.89045 0.14275 0.22708 0.01425 0.51456 0.26533 0.51049 0.25515 0.51372 0.26240 0.51423 0.27128 0.48286 0.15764 0.51232 0.28297 0.51141 0.24653 0.51140 0.26618 0.51210 0.26968 0.51025 0.28228 0.51009 0.26420 0.50954 0.27036 0.51018 0.27589 0.51050 0.26105 0.51036 0.28051 0.51513 0.26263 0.51294 0.21412 0.51605 0.25926 0.51568 0.25724 0.51566 0.25533 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 P O 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 1.367421 -0.544921 -0.493219 -0.582714 -0.891381 -0.269542 -0.221461 -0.353077 -0.373773 0.550878 -0.676978 -0.680102 -0.420546 -0.359144 -0.192976 -0.215995 -0.262959 0.220114 0.234353 0.223872 0.214498 0.359501 0.204706 0.242062 0.222419 0.218214 0.207469 0.225710 0.220100 0.213936 0.228454 0.209128 0.222237 0.272941 0.224687 0.227080 0.229009 0.00000 3.56164852e-01 6.70441615e-01 -1.52476247e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9053 1.7041 -3.8756 4.3294 -95.4739 -109.3408 -111.1622 -2.4149 -2.2970 7.1358 9.8518 -4.0152 -5.8366 -2.4149 -2.2970 7.1358 -26.0678 65.4031 42.0865 12.2241 4.2623 12.0484 -32.0193 17.4110 2.3157 -7.2727 -5006.3833 -2056.2356 -637.1280 35.9533 -12.3576 96.1199 104.8124 -24.3902 115.3910 -1276.2033 -962.7655 -466.7896 75.1025 -12.1289 54.6201 0 -1089.8949388 4.843E-9 3.521E-5 7.3245428,-2.9851707,-4.339372,-1.7954059,-1.707779,5.3052756 C01 [X(C12H20N1O3P1)] 0.3561649 0.6704416 -1.5247625 @ 0.000004772 -0.000174488 0.000197663 -0.000003308 0.000025478 -0.000053761 -0.000000885 0.000059231 0.000053800 -0.000024523 0.000100923 -0.000174785 0.000022935 -0.000060049 0.000011410 0.000029279 -0.000018025 0.000020058 0.000018090 0.000018026 -0.000046279 0.000007145 -0.000017680 -0.000003429 -0.000010037 0.000019290 -0.000034024 -0.000018849 0.000011591 0.000001131 -0.000012408 0.000006147 0.000000478 0.000010187 -0.000018547 0.000023206 0.000013537 -0.000017609 0.000004003 0.000007786 0.000005043 -0.000001248 -0.000010072 0.000010121 0.000000779 0.000008924 0.000000363 0.000006032 -0.000005074 -0.000007995 -0.000008385 0.000005502 0.000002596 -0.000002476 -0.000006312 0.000003361 -0.000008296 -0.000002497 0.000003766 0.000002000 -0.000004283 -0.000008555 0.000008899 -0.000012599 0.000045571 -0.000013471 -0.000007156 0.000004505 0.000000804 0.000005647 0.000003672 0.000005047 0.000000670 -0.000006749 0.000009678 0.000000675 -0.000000341 0.000005545 0.000002962 -0.000003701 -0.000004017 0.000003106 0.000001792 -0.000002199 0.000001171 0.000000223 0.000000760 -0.000003257 0.000003153 -0.000002648 -0.000003630 0.000005680 0.000002511 -0.000001354 0.000005733 0.000001220 -0.000002434 -0.000005139 -0.000000125 -0.000006017 0.000004760 -0.000001428 -0.000001126 0.000000652 -0.000001071 -0.000005086 -0.000003621 0.000000512 -0.000001479 0.000000821 0.000002107 237.10706099999987 AuxInfo=1/0/N:11,12,8,9,17,15,16,13,14,6,7,10,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.1,17.4/rA:37P4OOO1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s5;s8;s9;s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s5;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000213361 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H20NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.10706099999987 0 1 AuxInfo=1/0/N:11,12,8,9,17,15,16,13,14,6,7,10,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.1,17.4/rA:37P4OOO1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s5;s8;s9;s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s5;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19636.inp" -scrdir="/scratch/" chk=000213361-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 000213361 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 31 16 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 30.9737634 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000051 0.082654 0.028468 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.301819e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1379.5932830221 218 500 218 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.10706099999987 AuxInfo=1/0/N:11,12,8,9,17,15,16,13,14,6,7,10,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.1,17.4/rA:37P4OOO1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s5;s8;s9;s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s5;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.737739 0.000000 1.731753 2.807327 0.000000 1.585868 2.821655 2.710540 0.000000 1.737302 2.545428 2.778361 2.894919 0.000000 2.758963 1.492759 3.715220 3.176275 3.918994 0.000000 2.790510 3.308174 1.491642 4.097526 3.201311 4.391903 0.000000 3.404910 2.513467 3.680696 3.742104 4.852890 1.534661 4.295129 0.000000 4.070359 4.700834 2.418907 5.107282 4.608170 5.581659 1.530255 5.136809 0.000000 2.825029 3.946570 3.439815 3.646027 1.418949 5.294719 3.766627 6.146656 4.930147 0.000000 4.797732 3.874747 5.142619 4.805495 6.267418 2.539007 5.803934 1.545175 6.519641 7.572247 0.000000 5.321351 5.689926 3.814803 6.523896 5.556044 6.631695 2.539683 6.188176 1.545606 5.799726 7.542723 0.000000 4.103484 4.909917 4.710260 4.983408 2.446086 6.312322 4.734221 7.279064 5.875733 1.420905 8.706072 6.470305 0.000000 3.206448 4.723021 3.438037 3.596993 2.477910 5.927640 4.008492 6.566749 4.834762 1.420870 7.957615 5.859414 2.455447 0.000000 5.277072 6.258695 5.690416 5.988699 3.739516 7.648916 5.690146 8.558157 6.608388 2.453006 9.994645 7.117334 1.410612 2.828438 0.000000 4.616368 6.112037 4.695243 4.902820 3.757184 7.335406 5.101319 7.963369 5.703776 2.448355 9.353034 6.564843 2.820526 1.410522 2.438671 0.000000 5.496996 6.779115 5.694741 5.967565 4.260876 8.104421 5.855719 8.869158 6.539989 2.842214 10.294422 7.166170 2.453554 2.458146 1.414130 1.414313 0.000000 3.627918 2.048859 4.621559 4.162281 4.464403 1.103292 5.073572 2.195431 6.316823 5.878105 2.817410 7.200368 6.720730 6.690030 8.106504 8.079964 8.716675 0.000000 2.875834 2.128898 4.090929 2.735916 4.088527 1.107208 5.040166 2.189295 6.213144 5.372801 2.808675 7.398666 6.442400 5.886357 7.725049 7.270281 8.096395 1.805995 0.000000 3.016094 3.629763 2.131962 4.415074 2.787198 4.936820 1.107552 5.120856 2.190708 3.073774 6.660499 2.808478 3.831638 3.463340 4.728527 4.431604 4.992380 5.530445 5.535969 0.000000 3.030363 2.917145 2.129895 4.434896 3.502520 3.896364 1.107776 3.751234 2.194450 4.355113 5.235118 2.824770 5.221388 4.850298 6.319941 6.014566 6.672501 4.410360 4.732138 1.804461 0.000000 2.356631 2.442967 3.504539 3.549195 1.022418 3.822710 3.701831 4.939654 5.195594 2.105584 6.301266 5.978032 2.617325 3.382597 4.021031 4.550471 4.817564 4.118901 4.084481 3.257080 3.729221 0.000000 3.764984 2.720609 3.719889 4.459172 5.026037 2.166542 3.939295 1.106740 4.702417 6.312089 2.189417 5.537590 7.354943 6.815571 8.641019 8.187439 9.018607 2.529190 3.094914 4.796962 3.185428 5.042752 0.000000 3.057953 2.780084 3.051640 3.189007 4.698218 2.167924 3.903049 1.106795 4.572732 5.849339 2.184367 5.797895 7.102630 6.039275 8.286913 7.400106 8.427426 3.098836 2.518868 4.807163 3.619050 5.012395 1.782919 0.000000 4.272046 5.252321 2.616692 5.105651 4.731650 6.176477 2.155921 5.808201 1.105495 4.772434 7.182349 2.190543 5.744830 4.377928 6.285992 5.070454 5.995514 7.004061 6.658709 2.521125 3.092581 5.472519 5.533685 5.103437 0.000000 4.297312 4.806590 2.630591 5.142019 5.188973 5.407778 2.159342 4.679225 1.105558 5.679226 5.920213 2.191430 6.743290 5.535866 7.543490 6.489538 7.439240 6.182783 6.033706 3.092805 2.521526 5.769957 4.246166 4.040096 1.777779 0.000000 5.402249 4.182223 5.878451 5.551387 6.693845 2.810810 6.387197 2.205002 7.199098 8.064239 1.106297 8.089075 9.086152 8.606950 10.429026 10.015874 10.858114 2.638338 3.184691 7.173249 5.678643 6.561392 2.556695 3.113422 7.946682 6.662163 0.000000 5.474072 4.696503 5.507375 5.477014 7.017528 3.501585 6.094381 2.193837 6.566864 8.270726 1.104237 7.539317 9.449588 8.550495 10.701528 9.920450 10.923860 3.828862 3.818191 7.053081 5.539017 7.129283 2.532450 2.525917 7.242088 5.815424 1.785659 0.000000 4.925513 4.214210 5.469338 4.583281 6.441744 2.807679 6.355211 2.201289 7.105224 7.696898 1.105822 8.260506 8.873160 7.994698 10.126942 9.371336 10.360805 3.188171 2.623716 7.170157 5.924614 6.529850 3.114222 2.544723 7.642476 6.523507 1.789095 1.783672 0.000000 5.509023 5.946371 4.160428 6.794603 5.396444 7.065720 2.812584 6.837956 2.203625 5.439853 8.268651 1.106013 5.901944 5.559813 6.426493 6.109582 6.527409 7.589553 7.810667 2.627936 3.201822 5.781350 6.219664 6.490646 2.553552 3.116718 8.771749 8.373902 8.956572 0.000000 6.222069 6.671145 4.608835 7.299777 6.548944 7.523180 3.500069 6.933389 2.193178 6.710609 8.202687 1.104265 7.397656 6.608733 7.932827 7.201961 7.847000 8.132358 8.264114 3.819926 3.832853 7.030924 6.284896 6.461212 2.534604 2.532557 8.799621 8.073433 8.917447 1.784893 0.000000 5.527215 5.550919 4.169122 6.822077 5.800702 6.398143 2.813022 5.902075 2.205125 6.252393 7.192155 1.106281 6.879230 6.515222 7.664533 7.336287 7.879840 6.830820 7.280263 3.179855 2.646379 6.060866 5.098894 5.687804 3.117274 2.559632 7.618610 7.168515 8.017063 1.788483 1.784897 0.000000 4.405686 4.823530 5.152608 5.427713 2.669418 6.223576 5.031064 7.297067 6.292856 2.185144 8.693475 6.758835 1.097170 3.450062 2.178289 3.917695 3.446445 6.454622 6.435067 4.129532 5.301022 2.401384 7.306088 7.286156 6.335638 7.147218 8.942952 9.490685 8.917736 6.177032 7.754459 7.006700 0.000000 2.799654 4.492103 2.876042 2.890746 2.730178 5.521313 3.772074 5.991510 4.475160 2.189820 7.321142 5.708683 3.452286 1.095657 3.923893 2.174848 3.446871 6.407454 5.413168 3.527889 4.655615 3.738431 6.325924 5.331534 3.970539 4.999780 8.068670 7.844850 7.303264 5.608764 6.389188 6.383504 4.361177 0.000000 6.237609 7.066172 6.680069 7.000178 4.613143 8.471605 6.555631 9.440729 7.472265 3.441785 10.874635 7.828579 2.168940 3.924352 1.095943 3.435460 2.180709 8.833210 8.577890 5.537045 7.110804 4.716183 9.477141 9.240288 7.191294 8.448257 11.241905 11.609013 11.032695 7.045295 8.643529 8.327549 2.496929 5.019790 0.000000 5.222515 6.835237 5.122016 5.284887 4.639789 7.963621 5.629855 8.464665 6.003343 3.436577 9.806694 6.919715 3.916260 2.165991 3.434444 1.095770 2.179428 8.791161 7.838328 5.084315 6.625649 5.508232 8.732675 7.786228 5.211740 6.713669 10.552971 10.300935 9.771903 6.528381 7.421114 7.787589 5.013430 2.488600 4.345812 0.000000 6.564221 7.872067 6.683970 6.964702 5.355680 9.191832 6.808221 9.935623 7.362440 3.937035 11.358407 7.906214 3.446032 3.449495 2.183172 2.183671 1.094824 9.810563 9.164225 5.933469 7.660783 5.895244 10.081250 9.460698 6.733344 8.279814 11.940209 11.968785 11.409369 7.207785 8.501699 8.676614 4.350978 4.349019 2.518160 2.516769 0.000000 C12H20NO3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.10706099999987 AuxInfo=1/0/N:11,12,8,9,17,15,16,13,14,6,7,10,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.1,17.4/rA:37P4OOO1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s5;s8;s9;s10;s10;s13;s14;s15s16;s6;s6;s7;s7;s5;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5607849 0.2357416 0.1894208 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= 10731 NPrTT= 53066 LenC2= 9481 LenP2D= 29295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.96D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 210 211 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1089.32116686419 -1088.99653170136 0.324635162832 -1089.46307563635 -0.466543934993 -1088.68010075275 0.782974883601 -1089.87043337987 -1.190332627119 -1089.87765908518 -0.007225705313 -1089.89433672257 -0.016677637385 -1089.89492557747 -0.000588854899 -1089.89498307529 -0.000057497821 -1089.89499077867 -0.000007703382 -1089.89480864462 0.000182134046 -1089.89480739548 0.000001249145 -1089.89480918661 -0.000001791132 -1089.89480918448 0.000000002133 -1089.89480924089 -0.000000056413 -1089.89480924213 -0.000000001235 -1089.89480924224 -0.000000000113 -1089.89480924228 -0.000000000036 -1089.89480924 18 1.084994429307e+03 -5.316152972723e+03 1.761670451151e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 939524096 MDV= 654435665 LenX= 654435665 LenY= 654387700 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186773. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.13D+02 1.10D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 7.13D+01 1.97D+00. 111 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.65D-01 8.17D-02. 111 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 7.68D-05 9.97D-04. 63 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.16D-08 1.23D-05. 6 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 9.61D-13 1.18D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 3.91D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 515 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.084 -6.300 139.681 -1.211 5.601 148.724 342.651 -16.812 213.410 -3.144 11.294 314.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2442.600S 2017-11-17T06:05:14.000+01:00 -76.51045 -18.79495 -18.78944 -18.74301 -14.03272 -9.95966 -9.95656 -9.95424 -9.90900 -9.90861 -9.90681 -9.90343 -9.90092 -9.90062 -9.90055 -9.89248 -9.89184 -6.47959 -4.69648 -4.69539 -4.69525 -0.96893 -0.92956 -0.87992 -0.85362 -0.76673 -0.71705 -0.71300 -0.67798 -0.67265 -0.63063 -0.61791 -0.57316 -0.55951 -0.54214 -0.53652 -0.52003 -0.48951 -0.46659 -0.46021 -0.43932 -0.43303 -0.42195 -0.39733 -0.39408 -0.39007 -0.38449 -0.38321 -0.37526 -0.36762 -0.36114 -0.34940 -0.34233 -0.32862 -0.32193 -0.32055 -0.31693 -0.30771 -0.30461 -0.29957 -0.29798 -0.28969 -0.27902 -0.25835 -0.25047 -0.23976 -0.23869 -0.22662 -0.19125 -0.04369 -0.03863 -0.02922 0.00374 0.03767 0.05663 0.07143 0.07888 0.08875 0.09031 0.10250 0.10539 0.10902 0.11696 0.11846 0.12369 0.13406 0.13626 0.14170 0.15257 0.15434 0.15886 0.16515 0.16925 0.17309 0.17475 0.17719 0.18578 0.19160 0.20052 0.20442 0.20977 0.21831 0.22357 0.22920 0.23664 0.24487 0.26246 0.27162 0.27308 0.27447 0.27800 0.28219 0.28477 0.28885 0.29995 0.30891 0.31340 0.32417 0.33085 0.33394 0.34284 0.34384 0.35229 0.36224 0.37576 0.37839 0.38480 0.39277 0.40136 0.40377 0.41249 0.41394 0.42428 0.43294 0.44001 0.44926 0.47072 0.47987 0.49078 0.49928 0.50811 0.53053 0.57141 0.58898 0.60155 0.61465 0.63315 0.63433 0.65168 0.66640 0.67599 0.70474 0.70996 0.74619 0.76644 0.78855 0.81604 0.82403 0.85352 0.87508 0.87662 0.90027 0.90173 0.90720 0.93614 0.93989 0.95937 0.97102 0.98316 0.98628 1.00171 1.02510 1.02905 1.03917 1.04862 1.05459 1.06394 1.07892 1.08824 1.10454 1.11654 1.12768 1.13570 1.16202 1.17925 1.18390 1.19382 1.21243 1.27357 1.29506 1.32283 1.33539 1.43606 1.50228 1.57440 1.59204 1.77928 4.67278 4.71811 4.83440 6.28946 22.27876 22.46807 22.48874 22.54133 22.55643 22.58623 22.59288 22.63279 22.64079 22.64636 22.67529 22.76945 31.52406 41.46117 41.49598 41.55487 166.65669 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 P O 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 1.367850 -0.545047 -0.493322 -0.582711 -0.891632 -0.269563 -0.221618 -0.352920 -0.373652 0.551326 -0.677020 -0.680143 -0.420581 -0.359414 -0.192970 -0.216016 -0.263007 0.220103 0.234337 0.223877 0.214554 0.359468 0.204656 0.242050 0.222399 0.218185 0.207478 0.225718 0.220100 0.213938 0.228458 0.209130 0.222243 0.272968 0.224688 0.227066 0.229024 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O N C C C C C C C C C C C C 1.367850 -0.545047 -0.493322 -0.582711 -0.532164 0.184877 0.216812 0.093787 0.066932 0.551326 -0.023725 -0.028618 -0.198338 -0.086446 0.031718 0.011050 -0.033983 0.00000 2.82985395e-01 8.51392382e-01 -1.44810068e+00 2.25084483e+02 -6.30006217e+00 1.39680841e+02 -1.21051642e+00 5.60053938e+00 1.48724255e+02 -15.9239 -7.7059 -4.7497 0.0020 0.0022 0.0023 13.9166 19.5446 23.6425 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6185 18.8504 23.2398 27.7177 37.7478 55.1077 70.9587 93.4939 94.5165 129.3337 169.0139 184.6362 194.3369 219.6402 222.3296 239.9110 245.7712 275.1387 286.4780 296.3079 398.1077 399.3291 419.5260 428.6497 488.7450 494.2423 528.5575 578.3707 611.5943 644.4487 689.8041 705.1065 758.3181 760.4392 760.9327 776.5787 824.4026 874.7956 881.5990 882.9946 889.2209 889.5299 894.4539 950.7785 960.6262 962.1186 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