Gaussian 09 GINC-KIMIK2075 CBGUSER 000257838 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:3,4,5,6,7,10,12,11,13,14,16,15,17,8,9,18,19,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:39OOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s1s14s16;s2s15s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19222.inp" -scrdir="/scratch/" chk=000257838.chk nprocshared=4 mem=3GB #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 000257838 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 38 19 39 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 12 11 13 14 30 15 31 16 32 17 33 18 34 19 35 18 36 19 37 1.3772 0.9869 1.3772 0.9869 1.5338 1.5338 1.1072 1.1072 1.5372 1.1075 1.1076 1.5372 1.1075 1.1076 1.5039 1.1089 1.1088 1.5039 1.1088 1.1089 1.4075 1.402 1.4075 1.402 1.3917 1.0901 1.3917 1.0901 1.3977 1.0898 1.3977 1.0898 1.4053 1.0873 1.4053 1.0873 1.4006 1.0844 1.4006 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 18 19 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 10 7 7 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 1 1 14 2 2 15 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 38 39 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 12 12 11 13 13 14 30 30 15 31 31 16 32 32 17 33 33 18 34 34 19 35 35 18 36 36 19 37 37 14 16 16 15 17 17 112.0069 112.007 111.2537 109.9122 109.9232 109.9229 109.9131 105.7712 111.4835 110.1612 110.1532 109.6441 109.6436 105.5864 111.4835 110.1618 110.1545 109.6447 109.645 105.5823 110.8559 109.9683 109.9633 110.3885 110.4446 105.0704 110.8567 109.9634 109.9693 110.4445 110.3881 105.0689 120.0998 120.3144 119.5835 120.0995 120.3147 119.5835 120.8097 119.7105 119.4798 120.8097 119.7104 119.4798 120.8117 119.9027 119.2856 120.8118 119.9026 119.2855 118.285 121.9837 119.7313 118.285 121.9837 119.7313 118.2394 120.5541 121.2064 118.2394 120.5543 121.2063 115.1303 122.5996 122.27 115.1305 122.5995 122.27 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 38 38 39 39 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 26 26 27 27 5 5 28 28 29 29 6 6 12 12 6 6 10 10 7 7 13 13 7 7 11 11 8 8 30 30 9 9 31 31 8 8 32 32 9 9 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 1 1 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 14 16 15 17 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 12 10 12 10 12 11 13 11 13 11 13 14 30 14 30 16 32 16 32 15 31 15 31 17 33 17 33 18 34 18 34 19 35 19 35 18 36 18 36 19 37 19 37 1 16 1 16 2 17 2 17 1 14 1 14 2 15 2 15 179.9493 -0.0554 179.9487 -0.056 179.8619 57.8995 -58.1817 -58.1485 179.8891 63.8079 57.8773 -64.0851 179.8337 179.871 57.9073 -58.17 57.8876 -64.0761 179.8466 -58.1385 179.8978 63.8205 179.8188 57.4692 -57.7641 -57.9204 179.73 64.4967 57.5685 -64.7812 179.9856 179.8023 -57.7801 57.452 -57.9357 64.4819 179.714 57.5494 179.967 -64.801 -89.3337 90.1119 32.7709 -147.7834 148.5296 -32.0248 -89.3301 90.1154 148.5326 -32.0218 32.776 -147.7784 179.7239 -0.2088 0.2742 -179.6585 -179.7267 0.2087 -0.2782 179.6572 179.7234 -0.2095 0.2738 -179.6592 -179.726 0.2095 -0.2776 179.6579 -0.11 179.911 179.8228 -0.1562 -0.11 179.911 179.823 -0.156 0.1182 -179.9109 -179.8176 0.1534 0.1179 -179.9112 -179.818 0.1529 179.9419 -0.0535 -0.0786 179.9261 179.9422 -0.0531 -0.0783 179.9264 -179.9453 0.0496 0.0839 -179.9211 -179.9455 0.0494 0.0837 -179.9213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 9379 LenP2D= 29771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.14D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00276 0.00319 0.00320 0.00558 0.00715 0.01492 0.01504 0.01990 0.01993 0.02025 0.02034 0.02043 0.02043 0.02073 0.02077 0.02084 0.02088 0.02097 0.02099 0.02101 0.02102 0.02106 0.02108 0.02135 0.02135 0.03440 0.03441 0.03442 0.04059 0.04060 0.04715 0.04769 0.04800 0.05398 0.05445 0.08262 0.08355 0.08401 0.08998 0.09361 0.12225 0.12227 0.12258 0.12851 0.12891 0.15125 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16021 0.16442 0.21396 0.21800 0.21897 0.21949 0.22000 0.22094 0.22362 0.22712 0.22967 0.23995 0.24101 0.24963 0.24999 0.25022 0.25471 0.28453 0.28766 0.29079 0.29739 0.31974 0.32251 0.32717 0.32721 0.32729 0.32764 0.32856 0.32859 0.32863 0.32884 0.32901 0.33460 0.34803 0.34819 0.34836 0.34881 0.35113 0.35125 0.35411 0.35473 0.40568 0.41371 0.41516 0.41625 0.42854 0.44870 0.45041 0.45187 0.45376 0.45647 0.46666 0.47859 0.48984 0.49616 0.50066 0.50745 RFO step: Lambda=-8.29860276D-08. 1 2 3 0.00197080 0.00000242 0.00000000 0.00000148 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.66273 1.86945 2.66271 1.86943 2.91850 2.91853 2.09910 2.09912 2.93730 2.09561 2.09526 2.93731 2.09536 2.09552 2.87520 2.09446 2.09432 2.87519 2.09436 2.09440 2.68458 2.67833 2.68471 2.67820 2.66320 2.07324 2.66294 2.07328 2.66965 2.07310 2.66991 2.07306 2.67103 2.06768 2.67103 2.06768 2.67423 2.07556 2.67424 2.07551 1.93132 1.93166 1.97369 1.90970 1.90720 1.90997 1.90683 1.85252 1.97020 1.91394 1.91619 1.90217 1.90428 1.85334 1.97009 1.91628 1.91382 1.90431 1.90225 1.85337 1.96918 1.89500 1.89309 1.92139 1.92063 1.86109 1.96936 1.89563 1.89241 1.92234 1.91957 1.86107 2.11418 2.11272 2.05567 2.11124 2.11569 2.05565 2.12321 2.08256 2.07740 2.12349 2.08202 2.07766 2.12015 2.08387 2.07916 2.11989 2.08441 2.07887 2.08422 2.12313 2.07583 2.08404 2.12333 2.07580 2.08517 2.09677 2.10124 2.08537 2.09658 2.10123 2.04003 2.14519 2.09795 2.03967 2.14558 2.09793 3.14084 -0.00534 -3.13977 -0.00300 3.12766 1.00322 -1.02674 -1.02174 3.13700 1.10705 0.99971 -1.12474 3.12849 -3.13411 1.02026 -1.00971 1.01544 -1.11337 3.13984 -1.00595 -3.13476 1.11845 -3.12169 1.02670 -0.98923 -0.99062 -3.12542 1.14184 1.02602 -1.10878 -3.12470 3.11043 -1.03620 0.97967 -1.03722 1.09933 3.11521 0.97952 3.11607 -1.15124 -1.53399 1.56900 0.58592 -2.59427 2.63229 -0.54791 -1.54132 1.56203 2.62035 -0.55948 0.57408 -2.60575 3.10172 -0.04484 -0.00249 3.13414 -3.10198 0.04440 0.00226 -3.13454 3.10264 -0.04445 -0.00199 3.13410 -3.10221 0.04398 0.00232 -3.13467 0.00036 3.13710 -3.13628 0.00046 -0.00017 3.13619 -3.13628 0.00008 0.00008 -3.13643 3.13689 0.00038 -0.00049 -3.13708 3.13652 -0.00008 3.13921 0.00207 0.00234 -3.13480 3.13899 0.00208 0.00249 -3.13442 -3.13915 -0.00228 -0.00266 3.13421 -3.13837 -0.00176 -0.00179 3.13482 0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00006 0.00000 0.00006 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -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 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 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-0.00005 0.00008 -0.00003 -0.00003 0.00006 -0.00004 -0.00006 0.00010 -0.00004 -0.00006 0.00009 -0.00007 0.00007 -0.00001 -0.00007 0.00007 0.00000 -0.00002 -0.00008 0.00010 -0.00002 -0.00007 0.00010 -0.00012 -0.00013 -0.00005 0.00001 -0.00016 -0.00005 -0.00024 -0.00021 -0.00010 -0.00029 -0.00016 -0.00006 -0.00024 -0.00014 -0.00007 -0.00026 -0.00008 -0.00002 -0.00021 -0.00013 -0.00006 -0.00025 -0.00026 -0.00036 -0.00029 -0.00025 -0.00034 -0.00027 -0.00028 -0.00037 -0.00031 -0.00009 -0.00006 -0.00012 -0.00003 0.00000 -0.00006 -0.00008 -0.00005 -0.00011 0.00225 0.00226 0.00221 0.00223 0.00223 0.00225 0.00037 0.00035 0.00042 0.00040 0.00038 0.00036 0.00005 0.00013 0.00003 0.00012 -0.00002 -0.00015 -0.00001 -0.00013 -0.00001 0.00008 0.00001 0.00010 0.00003 -0.00014 0.00001 -0.00016 0.00001 0.00001 -0.00007 -0.00008 0.00003 0.00004 -0.00007 -0.00006 -0.00006 -0.00002 0.00007 0.00011 -0.00007 -0.00006 0.00010 0.00011 -0.00010 -0.00008 -0.00009 -0.00007 -0.00003 -0.00008 -0.00004 -0.00009 0.00012 0.00010 0.00008 0.00006 0.00005 0.00010 0.00004 0.00009 0.00025 -0.00001 0.00025 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00021 -0.00002 -0.00001 0.00020 -0.00001 -0.00002 -0.00009 0.00003 -0.00003 -0.00009 0.00000 0.00000 -0.00010 0.00009 -0.00009 0.00008 0.00021 0.00001 0.00021 0.00000 0.00004 -0.00001 0.00004 -0.00001 -0.00009 -0.00006 -0.00008 -0.00006 0.00003 -0.00007 0.00003 -0.00007 0.00009 0.00010 0.00018 -0.00007 -0.00003 -0.00006 -0.00005 0.00002 -0.00005 0.00014 0.00008 -0.00012 -0.00009 0.00006 -0.00005 0.00012 0.00010 -0.00010 -0.00012 0.00006 -0.00008 -0.00019 -0.00007 0.00029 0.00015 -0.00012 -0.00009 -0.00014 -0.00012 0.00021 0.00024 -0.00011 -0.00002 -0.00004 0.00006 0.00005 -0.00010 0.00005 -0.00001 0.00007 -0.00006 0.00000 0.00003 -0.00003 -0.00001 -0.00015 0.00015 -0.00001 -0.00012 0.00013 -0.00011 -0.00016 0.00027 -0.00011 -0.00015 0.00026 -0.00011 0.00010 0.00001 -0.00010 0.00009 0.00001 0.00001 -0.00018 0.00018 0.00000 -0.00018 0.00017 -0.00020 -0.00021 -0.00005 0.00000 -0.00003 0.00006 -0.00013 -0.00004 0.00006 -0.00014 -0.00007 0.00003 -0.00017 -0.00032 -0.00024 -0.00043 -0.00031 -0.00023 -0.00042 -0.00027 -0.00019 -0.00039 -0.00047 -0.00065 -0.00037 -0.00042 -0.00060 -0.00032 -0.00047 -0.00065 -0.00037 0.00013 0.00024 -0.00003 0.00018 0.00028 0.00002 0.00012 0.00023 -0.00004 0.00303 0.00308 0.00294 0.00299 0.00306 0.00311 0.00054 0.00056 0.00063 0.00065 0.00050 0.00052 0.00004 0.00011 -0.00001 0.00006 -0.00001 -0.00014 0.00004 -0.00010 -0.00001 0.00008 -0.00003 0.00006 0.00003 -0.00011 0.00005 -0.00009 0.00000 0.00002 -0.00007 -0.00005 0.00001 0.00003 -0.00008 -0.00006 -0.00006 0.00002 0.00007 0.00015 -0.00006 -0.00002 0.00008 0.00012 -0.00004 -0.00003 -0.00005 -0.00004 0.00002 -0.00003 0.00000 -0.00004 0.00007 0.00005 -0.00001 -0.00003 0.00000 0.00005 -0.00004 0.00000 2.66298 1.86944 2.66296 1.86942 2.91851 2.91855 2.09909 2.09912 2.93751 2.09559 2.09524 2.93751 2.09535 2.09550 2.87511 2.09449 2.09430 2.87511 2.09436 2.09440 2.68447 2.67843 2.68462 2.67829 2.66340 2.07325 2.66315 2.07328 2.66969 2.07308 2.66995 2.07306 2.67094 2.06762 2.67095 2.06762 2.67427 2.07549 2.67427 2.07545 1.93141 1.93176 1.97388 1.90963 1.90717 1.90990 1.90678 1.85254 1.97015 1.91407 1.91627 1.90204 1.90419 1.85340 1.97004 1.91640 1.91392 1.90421 1.90213 1.85342 1.96911 1.89482 1.89302 1.92168 1.92078 1.86097 1.96927 1.89549 1.89230 1.92255 1.91981 1.86095 2.11416 2.11268 2.05572 2.11128 2.11559 2.05570 2.12321 2.08263 2.07734 2.12349 2.08206 2.07763 2.12015 2.08372 2.07931 2.11988 2.08430 2.07900 2.08411 2.12297 2.07610 2.08393 2.12318 2.07606 2.08506 2.09687 2.10125 2.08527 2.09666 2.10125 2.04004 2.14501 2.09813 2.03967 2.14540 2.09810 3.14064 -0.00554 -3.13982 -0.00300 3.12763 1.00328 -1.02687 -1.02178 3.13706 1.10691 0.99964 -1.12471 3.12832 -3.13443 1.02002 -1.01015 1.01513 -1.11360 3.13941 -1.00622 -3.13495 1.11806 -3.12216 1.02605 -0.98960 -0.99104 -3.12602 1.14152 1.02555 -1.10942 -3.12507 3.11056 -1.03596 0.97965 -1.03704 1.09962 3.11523 0.97964 3.11630 -1.15128 -1.53096 1.57208 0.58886 -2.59128 2.63535 -0.54480 -1.54078 1.56259 2.62098 -0.55883 0.57458 -2.60523 3.10176 -0.04473 -0.00250 3.13420 -3.10199 0.04426 0.00230 -3.13464 3.10263 -0.04437 -0.00202 3.13417 -3.10218 0.04387 0.00237 -3.13476 0.00037 3.13712 -3.13634 0.00040 -0.00015 3.13622 -3.13636 0.00002 0.00002 -3.13641 3.13696 0.00053 -0.00055 -3.13710 3.13660 0.00005 3.13917 0.00204 0.00229 -3.13484 3.13900 0.00205 0.00249 -3.13446 -3.13908 -0.00223 -0.00267 3.13418 -3.13837 -0.00171 -0.00184 3.13483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000012 0.008117 0.001971 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.282947e-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 R38 R39 R40 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 38 19 39 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 12 11 13 14 30 15 31 16 32 17 33 18 34 19 35 18 36 19 37 1.4091 0.9893 1.409 0.9893 1.5444 1.5444 1.1108 1.1108 1.5544 1.1089 1.1088 1.5544 1.1088 1.1089 1.5215 1.1083 1.1083 1.5215 1.1083 1.1083 1.4206 1.4173 1.4207 1.4172 1.4093 1.0971 1.4092 1.0971 1.4127 1.097 1.4129 1.097 1.4134 1.0942 1.4134 1.0942 1.4151 1.0983 1.4151 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 18 19 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 10 7 7 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 1 1 14 2 2 15 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 38 39 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 12 12 11 13 13 14 30 30 15 31 31 16 32 32 17 33 33 18 34 34 19 35 35 18 36 36 19 37 37 14 16 16 15 17 17 110.6562 110.6758 113.0844 109.4176 109.2746 109.4331 109.2533 106.1414 112.8842 109.6604 109.7896 108.9861 109.1074 106.1886 112.8778 109.7949 109.6539 109.1091 108.991 106.1901 112.8258 108.5757 108.4658 110.0878 110.044 106.6324 112.8359 108.6115 108.4274 110.1417 109.9832 106.6312 121.1337 121.05 117.781 120.965 121.2203 117.78 121.6512 119.3221 119.026 121.6672 119.291 119.0411 121.4757 119.3968 119.1269 121.4607 119.4282 119.1106 119.4168 121.6462 118.9364 119.4069 121.6578 118.9347 119.4713 120.1361 120.392 119.4827 120.125 120.3917 116.8852 122.9105 120.2037 116.8645 122.9326 120.2023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 38 38 39 39 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 26 26 27 27 5 5 28 28 29 29 6 6 12 12 6 6 10 10 7 7 13 13 7 7 11 11 8 8 30 30 9 9 31 31 8 8 32 32 9 9 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 1 1 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 14 16 15 17 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 12 10 12 10 12 11 13 11 13 11 13 14 30 14 30 16 32 16 32 15 31 15 31 17 33 17 33 18 34 18 34 19 35 19 35 18 36 18 36 19 37 19 37 1 16 1 16 2 17 2 17 1 14 1 14 2 15 2 179.9567 -0.3057 -179.8955 -0.1718 179.2019 57.4801 -58.8277 -58.5412 179.737 63.4292 57.279 -64.4428 179.2494 -179.5714 58.4566 -57.8523 58.1803 -63.7917 179.8994 -57.6366 -179.6086 64.0825 -178.8599 58.8253 -56.6788 -56.7584 -179.0732 65.4227 58.7866 -63.5281 -179.0323 178.2146 -59.37 56.1312 -59.4283 62.9872 178.4884 56.1222 178.5377 -65.9612 -87.8911 89.8969 33.571 -148.641 150.8192 -31.3928 -88.3114 89.4978 150.135 -32.0559 32.8925 -149.2983 177.7155 -2.5691 -0.1425 179.5728 -177.7305 2.5441 0.1295 -179.5959 177.7681 -2.5468 -0.1143 179.5708 -177.7437 2.5201 0.1329 -179.6032 0.0208 179.7424 -179.6953 0.0262 -0.0097 179.6904 -179.6956 0.0045 0.0044 -179.7041 179.7306 0.022 -0.0278 -179.7414 179.7091 -0.0045 179.8635 0.1184 0.1343 -179.6108 179.8507 0.119 0.1424 -179.5893 -179.86 -0.1308 -0.1522 179.577 -179.8156 -0.1008 -0.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.14090 0.21872 0.13128 1.17437 0.81402 0.75258 0.53350 0.87287 0.82234 0.93117 0.14063 0.17272 0.17748 1.17437 0.81402 0.75225 0.53215 0.86994 0.82405 0.93277 0.14111 0.17425 0.18026 1.17437 0.81402 0.75225 0.53218 0.87017 0.82765 0.92893 0.14090 0.21548 0.13932 1.17431 0.81409 0.74939 0.52899 0.88535 0.83537 0.92393 0.13252 0.17150 0.15229 1.17431 0.81409 0.74939 0.52903 0.88555 0.84729 0.91181 0.13223 0.20558 0.11858 1.17428 0.81412 0.74394 0.51897 0.89133 0.85944 0.90631 0.17820 0.24363 0.09067 1.17428 0.81412 0.74395 0.51889 0.89150 0.85184 0.91372 0.17800 0.20355 0.13085 1.17443 0.81403 0.77806 0.29585 0.77951 0.80814 0.95993 0.05298 0.10904 -0.06713 1.17443 0.81403 0.77806 0.29585 0.77943 0.80388 0.96426 0.05267 0.11858 -0.07627 0.51522 0.28742 0.51524 0.28742 0.51461 0.26992 0.51457 0.26912 0.51461 0.26995 0.51456 0.26909 0.51360 0.27819 0.51384 0.27827 0.51383 0.27827 0.51360 0.27822 0.51961 0.24149 0.51961 0.24151 0.51970 0.24343 0.51970 0.24341 0.51441 0.23241 0.51442 0.23238 0.51916 0.25643 0.51916 0.25647 0.48595 0.16283 0.48595 0.16283 0.0002 0.2754 0.0651 0.2830 -117.7900 -114.5738 -100.9490 5.7752 -24.4043 -3.4452 -6.6857 -3.4696 10.1553 5.7752 -24.4043 -3.4452 -0.7079 -10.2536 -2.3813 -25.7883 -72.9810 -15.9562 25.7240 -8.2642 3.6425 50.4684 -14463.6988 -848.2461 -614.6394 337.3265 -1451.5542 64.6952 -31.6904 4.2596 -26.4821 -2561.2389 -2191.9454 -241.6552 -92.3361 -86.8310 -53.8732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:3,4,5,6,7,10,12,11,13,14,16,15,17,8,9,18,19,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:39OOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s1s14s16;s2s15s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.636536 0.000000 8.027619 8.027241 0.000000 6.507763 8.948301 1.544404 0.000000 8.948121 6.508624 1.544419 2.576979 0.000000 5.777544 10.437691 2.582284 1.554352 3.965419 0.000000 10.438864 5.777498 2.582205 3.965392 1.554355 5.164359 0.000000 4.256861 11.437037 3.939134 2.562382 5.139094 1.521489 6.487271 0.000000 11.438391 4.256867 3.939037 5.139174 2.562532 6.487151 1.521487 7.700689 0.000000 3.700685 12.032033 4.781699 3.402445 5.879302 2.562846 7.253881 1.420617 8.410336 0.000000 11.976212 3.700291 4.763037 5.859741 3.404152 7.219554 2.560776 8.367296 1.420687 9.205502 0.000000 3.753906 11.974330 4.776428 3.416785 5.876729 2.558948 7.237892 1.417314 8.385092 2.429784 8.849497 0.000000 12.033138 3.754286 4.794930 5.896617 3.415604 7.271891 2.561029 8.428051 1.417244 8.943307 2.429772 9.238694 0.000000 2.405100 13.055735 6.094922 4.637882 7.100245 3.865398 8.534891 2.470922 9.617432 1.409302 10.348482 2.821267 10.124820 0.000000 13.004512 2.404828 6.080297 7.084295 4.639523 8.505588 3.864027 9.579687 2.471057 10.358798 1.409167 10.031139 2.821552 11.443381 0.000000 2.480903 13.004281 6.092831 4.650083 7.100206 3.864088 8.523571 2.468898 9.597521 2.817567 10.032511 1.412716 10.391332 2.452141 11.147173 0.000000 13.059324 2.481156 6.107546 7.117039 4.649402 8.552750 3.865483 9.635467 2.468777 10.126495 2.817262 10.381304 1.412855 11.241692 2.452128 11.476100 0.000000 1.409054 13.512106 6.651968 5.148230 7.635788 4.369994 9.101073 2.849077 10.156261 2.437357 10.723666 2.442449 10.792895 1.413446 11.805748 1.415144 11.871218 0.000000 13.514309 1.409045 6.652121 7.636432 5.148856 9.101141 4.370029 10.156528 2.849107 10.777854 2.437121 10.739354 2.442713 11.855200 1.413449 11.822137 1.415146 12.341168 0.000000 8.377569 8.399785 1.110794 2.181672 2.181886 2.814829 2.812107 4.236370 4.237807 4.875117 5.279421 5.287182 4.890045 6.258679 6.584131 6.589764 6.275556 6.998753 7.005088 0.000000 8.365228 8.340709 1.110808 2.179831 2.179567 2.802613 2.804986 4.215592 4.213534 5.277808 4.823284 4.838953 5.284875 6.572808 6.207292 6.224852 6.577751 6.972263 6.965342 1.775899 0.000000 6.338136 8.807557 2.183434 1.108949 2.807068 2.183426 4.255629 2.780439 5.252899 3.775016 5.726065 3.183899 6.120447 4.801289 6.887815 4.348918 7.223641 5.034269 7.557519 3.099270 2.542181 0.000000 6.345431 8.878958 2.184958 1.108761 2.819548 2.184867 4.269129 2.798057 5.284463 3.175728 6.127074 3.819101 5.796814 4.351139 7.242642 4.846278 6.964635 5.060811 7.609018 2.539299 3.098948 1.773336 0.000000 8.851987 6.378492 2.185081 2.816749 1.108817 4.269235 2.184932 5.280150 2.803336 5.772277 3.811347 6.137876 3.200912 6.938019 4.843056 7.249710 4.375506 7.598145 5.071933 2.542090 3.098882 3.137806 2.604819 0.000000 8.832728 6.308459 2.183329 2.809852 1.108904 4.255470 2.183459 5.256717 2.775794 6.108940 3.159704 5.749707 3.783828 7.215099 4.326268 6.912737 4.806193 7.566290 5.025261 3.099327 2.539313 2.583548 3.146898 1.773362 0.000000 6.247212 10.721478 2.805473 2.177618 4.248196 1.108340 5.279721 2.168345 6.668597 2.721201 7.566701 3.413232 7.329520 4.108828 8.868668 4.602091 8.667769 4.873851 9.357093 2.581400 3.125352 3.090500 2.524809 4.453834 4.784302 0.000000 6.267683 10.650841 2.786766 2.176126 4.226765 1.108268 5.249491 2.167731 6.627280 3.423596 7.229852 2.707293 7.574030 4.608329 8.567300 4.100880 8.864686 4.873510 9.302566 3.114445 2.547853 2.534404 3.090355 4.777329 4.424141 1.777597 0.000000 10.704227 6.271144 2.810248 4.249681 2.178051 5.284979 1.108289 6.669811 2.168991 7.310313 3.421046 7.583948 2.715055 8.646020 4.607819 8.883127 4.107733 9.352436 4.876824 2.583837 3.136702 4.785687 4.450341 2.521700 3.090724 5.165205 5.436096 0.000000 10.671305 6.242886 2.781781 4.225145 2.175653 5.244277 1.108307 6.626530 2.166983 7.557490 2.713166 7.249651 3.415720 8.850920 4.101586 8.589614 4.602372 9.307689 4.870182 3.102596 2.545174 4.427748 4.775703 3.090025 2.537626 5.420310 5.092908 1.777573 0.000000 4.569430 11.825335 4.659168 3.468992 5.728629 2.766709 7.018966 2.179067 8.178207 1.097110 9.112776 3.426768 8.576552 2.165687 10.257845 3.914637 9.782304 3.427256 10.559104 4.527579 5.293037 4.100332 3.037805 5.499252 6.137859 2.525094 3.753389 6.925493 7.421625 0.000000 11.721933 4.569215 4.624349 5.691956 3.471152 6.955030 2.762709 8.098462 2.178809 9.071679 1.097133 8.444320 3.426560 10.202536 2.165748 9.646094 3.914358 10.459924 3.427194 5.271342 4.455917 5.444617 6.139696 4.135532 3.038867 7.398680 6.815694 3.746714 2.512175 9.088684 0.000000 4.644668 11.722013 4.652174 3.496471 5.726237 2.762974 6.991911 2.176849 8.134029 3.427737 8.461784 1.097036 9.120591 3.918261 9.660828 2.169786 10.250053 3.432581 10.490695 5.291881 4.485006 3.079188 4.156780 6.167790 5.485463 3.738221 2.502676 7.434879 6.854041 4.338859 7.938374 0.000000 11.828038 4.644862 4.686613 5.762857 3.494609 7.055234 2.766991 8.213361 2.177113 8.593681 3.427932 9.161367 1.097018 9.796436 3.918524 10.304786 2.169718 10.588960 3.432659 4.555787 5.312784 6.166125 5.540634 3.078872 4.122321 6.963085 7.456862 2.515364 3.744990 8.106709 4.338862 9.151742 0.000000 2.597320 13.625234 6.869470 5.454474 7.815969 4.752585 9.238621 3.468363 10.281392 2.191221 11.083671 3.915284 10.668544 1.094171 12.138307 3.435517 11.758935 2.166011 12.449596 6.930441 7.439511 5.697439 5.005634 7.531537 7.994803 4.830081 5.568720 9.275776 9.638402 2.515863 11.016788 5.012214 10.261633 0.000000 13.537691 2.596863 6.846691 7.790389 5.456861 9.191061 4.750625 10.219236 3.468533 11.068575 2.191219 10.545496 3.915565 12.108929 1.094170 11.630501 3.435495 12.366892 2.165994 7.440760 6.866816 7.473111 8.016619 5.742884 4.986140 9.638120 9.177281 5.566629 4.820828 11.049200 2.516178 10.096273 5.012470 12.844424 0.000000 2.746507 13.524660 6.852219 5.461309 7.802227 4.739732 9.204922 3.460106 10.233683 3.915886 10.542058 2.181774 11.099004 3.449181 11.625914 1.098340 12.139684 2.186704 12.380155 7.440068 6.874075 5.002271 5.745544 8.022291 7.493754 5.551302 4.802391 9.649003 9.194218 5.012953 10.075247 2.498135 11.094554 4.342392 12.022211 0.000000 13.617119 2.746915 6.875337 7.829032 5.459903 9.252797 4.741718 10.296623 3.459923 10.666006 3.915557 11.115089 2.181759 11.755030 3.449149 12.169864 1.098315 12.463262 2.186682 6.937268 7.438458 8.002296 7.554208 5.023348 5.701847 9.292561 9.648992 4.811237 5.553224 10.241723 5.012651 11.063420 2.497796 12.189012 4.342352 12.876645 0.000000 0.989269 14.967114 8.457430 6.947031 9.359444 6.229763 10.847278 4.726763 11.827418 4.419855 12.263677 3.941099 12.499240 3.244480 13.279786 2.540508 13.501458 1.986840 13.866094 8.897999 8.701860 6.647092 6.892989 9.339997 9.145961 6.809433 6.588076 11.189090 11.010691 5.373932 11.937757 4.659823 12.368710 3.568619 13.744222 2.383615 14.108111 0.000000 15.003262 0.989262 8.465892 9.370177 6.948365 10.864378 6.230896 11.850293 4.727198 12.347455 4.419785 12.466651 3.941960 13.363293 3.244442 13.476682 2.541245 13.896787 1.987051 8.748360 8.871995 9.303135 9.201265 6.684784 6.853146 11.080000 11.153862 6.593750 6.807143 12.068587 5.373968 12.287133 4.660482 13.866727 3.568250 14.046811 2.384580 15.382831 0.000000 1.0534834 0.0816459 0.0803513 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= 213 213 213 213 213 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 9302 LenP2D= 29398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.54D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 213 213 213 213 213 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -808.787275006472 -808.911927914966 -0.124652908495 -809.147528924975 -0.235601010008 -809.158212119889 -0.010683194915 -809.170776350282 -0.012564230393 -809.171642858036 -0.000866507753 -809.171665404661 -0.000022546625 -809.171671618117 -0.000006213457 -809.171377019574 0.000294598544 -809.171377099886 -0.000000080312 -809.171377301900 -0.000000202014 -809.171377425963 -0.000000124064 -809.171377432782 -0.000000006819 -809.171377432912 -0.000000000130 -809.171377433015 -0.000000000103 -809.171377432998 0.000000000017 -809.171377433 16 8.057528197014e+02 -4.343234555899e+03 1.498804412523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.20361476e-05 1.08367376e-01 2.56018619e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021410289 -0.014412794 -0.003973811 0.021422870 -0.014643478 -0.002885086 0.000003444 -0.005469590 -0.001175905 0.002213198 0.003888629 0.000670171 -0.002235167 0.003808356 0.000910280 -0.001141380 0.004811596 0.001462545 0.001153929 0.004937232 0.001015462 0.004078030 0.010662851 0.001845085 -0.004092617 0.010360352 0.003100385 0.003215048 0.002434762 -0.003268581 -0.003245863 0.000724105 0.004032832 0.002118811 -0.000189702 0.005089015 -0.002100583 0.002083669 -0.004618947 -0.000736123 -0.001255662 -0.000950670 0.000710625 -0.001514398 0.000282903 0.001486588 0.000262923 -0.000796077 -0.001453337 -0.000157803 0.000806946 0.000031340 0.000952689 -0.004214511 -0.000058758 -0.001046473 0.004194889 -0.000020287 0.000798003 -0.002000195 0.000016012 -0.000241668 0.002126172 -0.000215362 0.000129514 0.001369820 -0.000204189 0.000810308 -0.001069873 0.000192739 0.000811897 -0.001129308 0.000232545 0.000170939 0.001316103 0.001464227 -0.001531553 -0.001600628 0.001569239 -0.002126116 0.000733902 -0.001501247 -0.001504627 -0.001614345 -0.001535130 -0.002157247 0.000700320 0.001983615 0.002967099 -0.002897585 -0.002002189 0.001365982 0.003904101 0.002236483 0.001535874 0.003954483 -0.002220697 0.003134618 -0.002871332 -0.002901037 -0.001253779 -0.003026557 0.002915161 -0.002472419 0.002142402 -0.004514162 -0.004654383 0.006322045 0.004504351 -0.001318563 -0.007724913 -0.000507032 -0.000609420 0.000969707 0.000547193 -0.000091722 -0.001131246 0.021422870 0.004394711 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -809.179268314346 -809.179285178704 -0.000016864358 -809.179284999115 0.000000179589 -809.179285297053 -0.000000297938 -809.179285304731 -0.000000007679 -809.179285305574 -0.000000000843 -809.179285305605 -0.000000000031 -809.179285305630 -0.000000000025 -809.179285306 8 8.049527021447e+02 -4.306847045972e+03 1.481027050073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -18.789383 -18.789357 -9.964207 -9.964178 -9.907473 -9.907449 -9.906341 -9.906321 -9.904921 -9.904886 -9.902842 -9.902840 -9.900520 -9.900510 -9.895160 -9.895150 -9.890292 -9.890278 -9.889992 -0.966049 -0.966032 -0.775330 -0.774884 -0.729019 -0.706619 -0.678795 -0.676081 -0.675902 -0.645080 -0.604779 -0.565825 -0.559172 -0.551964 -0.529728 -0.517048 -0.515129 -0.489805 -0.489767 -0.435544 -0.429930 -0.424245 -0.414783 -0.407504 -0.390065 -0.389217 -0.376327 -0.374367 -0.371474 -0.367400 -0.356663 -0.350855 -0.348604 -0.333774 -0.327831 -0.322153 -0.312753 -0.311638 -0.294337 -0.292278 -0.289075 -0.284811 -0.284192 -0.277615 -0.276371 -0.267011 -0.225144 -0.225121 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2.516877 2.297354 2.202220 2.318015 2.330912 2.306377 2.697864 3.114141 2.944264 2.986164 2.816001 2.790477 3.041949 2.875111 2.990565 2.897820 2.974834 3.074407 2.780807 2.846983 2.910561 2.961412 2.664663 2.904633 3.011123 2.950528 2.961821 2.658220 2.556499 2.600669 2.662248 2.675647 2.695410 2.502059 2.585653 2.613536 2.759013 2.735426 2.708883 2.782107 2.752114 2.829885 2.925225 2.878203 5.072206 5.071232 57.408424 57.406085 57.414899 57.409485 57.409841 57.408293 57.408303 57.409833 57.402390 57.398647 57.375035 57.379741 57.385748 57.395257 57.396292 57.382599 57.382918 105.845675 105.845667 8.049527021447D+02 PT1397.600S 2018-02-22T17:53:50.000+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 38 39 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.431436 -0.431428 -0.358452 -0.397037 -0.397033 -0.584939 -0.584913 0.523260 0.523265 -0.391780 -0.391682 -0.395159 -0.395267 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V -18.78938 -18.78936 -9.96421 -9.96418 -9.90747 -9.90745 -9.90634 -9.90632 -9.90492 -9.90489 -9.90284 -9.90284 -9.90052 -9.90051 -9.89516 -9.89515 -9.89029 -9.89028 -9.88999 -0.96605 -0.96603 -0.77533 -0.77488 -0.72902 -0.70662 -0.67879 -0.67608 -0.67590 -0.64508 -0.60478 -0.56583 -0.55917 -0.55196 -0.52973 -0.51705 -0.51513 -0.48980 -0.48977 -0.43554 -0.42993 -0.42424 -0.41478 -0.40750 -0.39007 -0.38922 -0.37633 -0.37437 -0.37147 -0.36740 -0.35666 -0.35086 -0.34860 -0.33377 -0.32783 -0.32215 -0.31275 -0.31164 -0.29434 -0.29228 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5PY 5PZ 6PX 6PY 6PZ 2 O 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S 1.13231 0.85944 0.94858 0.89935 1.11818 1.18884 1.14578 0.36747 0.41416 0.36311 1.13231 0.85944 0.94857 0.89935 1.11243 1.23143 1.10897 0.36033 0.46902 0.31540 1.17430 0.81423 0.72367 0.61870 0.86006 0.88176 0.91143 0.03740 0.13983 0.18481 1.17433 0.81419 0.72579 0.61866 0.84613 0.88173 0.91810 0.04064 0.14544 0.22432 1.17433 0.81419 0.72579 0.61866 0.84612 0.88171 0.91812 0.04061 0.14529 0.22459 1.17427 0.81416 0.72068 0.69313 0.85966 0.88588 0.92682 0.07451 0.16045 0.26300 1.17427 0.81416 0.72069 0.69314 0.85964 0.88544 0.92729 0.07437 0.15999 0.26348 1.17439 0.81399 0.75312 0.40102 0.86190 0.81862 0.90137 -0.03562 0.05306 -0.25835 1.17439 0.81399 0.75313 0.40101 0.86204 0.81923 0.90061 -0.03613 0.05159 -0.25623 1.17440 0.81405 0.75204 0.55004 0.86462 0.82364 0.91976 0.14094 0.21924 0.13173 1.17440 0.81404 0.75202 0.55036 0.86541 0.81706 0.92545 0.14630 0.17218 0.17380 1.17440 0.81404 0.75201 0.54811 0.86311 0.81794 0.92715 0.14508 0.17492 0.17766 1.17440 0.81404 0.75202 0.54780 0.86288 0.82460 0.92081 0.13987 0.21625 0.14113 1.17434 0.81412 0.74927 0.53776 0.87783 0.83042 0.91982 0.13281 0.16928 0.14376 1.17434 0.81412 0.74931 0.53744 0.87660 0.84357 0.90793 0.12878 0.20400 0.11322 1.17433 0.81415 0.74404 0.53100 0.88170 0.85234 0.89920 0.16992 0.23913 0.08228 1.17433 0.81415 0.74401 0.53123 0.88271 0.84477 0.90571 0.17414 0.19547 0.12144 1.17448 0.81406 0.77527 0.32454 0.77091 0.80167 0.95110 0.05799 0.11250 -0.05929 1.17448 0.81406 0.77527 0.32453 0.77143 0.79742 0.95480 0.05655 0.12033 -0.06546 0.51355 0.29404 0.51358 0.29609 0.51365 0.27598 0.51378 0.27478 0.51377 0.27574 0.51366 0.27498 0.51317 0.28084 0.51345 0.28238 0.51342 0.28091 0.51321 0.28232 0.51634 0.25069 0.51634 0.25081 0.51635 0.25239 0.51635 0.25232 0.51162 0.24116 0.51162 0.24113 0.51363 0.27105 0.51364 0.27105 0.48555 0.16322 0.48555 0.16321 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 38 39 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.437226 -0.437245 -0.346188 -0.389329 -0.389408 -0.572559 -0.572472 0.516496 0.516381 -0.390452 -0.391033 -0.394420 -0.393809 -0.349407 -0.349316 -0.388093 -0.387958 0.276780 0.276589 0.192404 0.190328 0.210365 0.211433 0.210487 0.211353 0.205985 0.204176 0.205671 0.204478 0.232961 0.232851 0.231260 0.231333 0.247220 0.247250 0.215326 0.215315 0.351226 0.351246 0.00000 2.53954927e-02 1.88410408e-01 3.69282198e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0645 0.4789 0.0939 0.4923 -120.7901 -115.3194 -100.9938 6.0378 -24.9162 -3.9876 -8.4223 -2.9516 11.3740 6.0378 -24.9162 -3.9876 11.9903 -8.8610 -2.9783 -27.4596 -65.9003 -18.1869 24.0710 -7.9228 3.4015 52.2921 -15356.7025 -879.0445 -611.0092 350.3287 -1540.7445 73.3753 -28.0439 9.0375 -20.7723 -2703.4738 -2280.1250 -243.9294 -111.0016 -92.2489 -51.0495 0 -809.1792853 5.879E-9 2.635E-5 -6.2618094,-2.194473,8.4562824,4.4889234,-18.5245767,-2.9647165 C01 [X(C17H20O2)] 0.0253955 0.1884104 0.0369282 @ -0.000023676 -0.000018144 0.000032675 0.000021148 -0.000002498 -0.000044473 -0.000001791 -0.000007648 0.000003300 0.000033742 0.000003215 -0.000015616 -0.000031837 -0.000001199 -0.000002112 -0.000055140 -0.000016575 0.000003592 0.000054889 -0.000013308 -0.000004951 -0.000004114 -0.000017104 -0.000028845 0.000001361 -0.000033221 0.000037634 0.000079495 0.000039239 0.000024804 -0.000064225 0.000050416 -0.000003921 -0.000007479 0.000022108 0.000030470 -0.000005241 0.000028602 -0.000017492 -0.000083401 -0.000052815 -0.000030383 0.000083089 -0.000065449 0.000000566 -0.000034985 -0.000038931 0.000028390 0.000034563 -0.000016072 -0.000044414 0.000059968 0.000046196 -0.000016704 -0.000057294 0.000035623 0.000031911 0.000000037 0.000000797 -0.000000267 0.000000242 -0.000004348 0.000005085 -0.000011730 0.000000936 0.000001786 -0.000009967 0.000001899 -0.000001838 0.000011249 0.000001112 -0.000001100 0.000011033 0.000001638 0.000002226 0.000013423 0.000028153 0.000018882 0.000011061 -0.000003694 0.000001460 -0.000015679 0.000011636 0.000009365 -0.000009090 0.000014462 0.000000897 0.000003258 0.000000480 -0.000002828 -0.000004016 -0.000007061 -0.000000945 0.000013721 0.000000749 -0.000010796 -0.000013049 0.000003195 0.000009206 0.000016380 0.000013236 0.000006347 -0.000015808 0.000007784 -0.000006231 -0.000000692 0.000000170 -0.000017660 -0.000000704 0.000000625 0.000013559 -0.000008087 -0.000004109 -0.000026612 0.000009345 -0.000010095 0.000015034 236.1806999999999 AuxInfo=1/0/N:3,4,5,6,7,10,12,11,13,14,16,15,17,8,9,18,19,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:39OOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s1s14s16;s2s15s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000257838 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:3,4,5,6,7,10,12,11,13,14,16,15,17,8,9,18,19,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:39OOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s1s14s16;s2s15s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19728.inp" -scrdir="/scratch/" chk=000257838-Freq.chk nprocshared=4 mem=3GB #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 000257838 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000260 0.000064 0.105532 0.027601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.833805e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.6880025013 230 536 230 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 39 39 39 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 0 0 236.1806999999999 AuxInfo=1/0/N:3,4,5,6,7,10,12,11,13,14,16,15,17,8,9,18,19,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:39OOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s1s14s16;s2s15s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.636535 0.000000 8.027619 8.027241 0.000000 6.507763 8.948301 1.544403 0.000000 8.948121 6.508624 1.544418 2.576979 0.000000 5.777544 10.437690 2.582284 1.554352 3.965418 0.000000 10.438863 5.777498 2.582204 3.965392 1.554356 5.164358 0.000000 4.256861 11.437036 3.939134 2.562382 5.139093 1.521489 6.487271 0.000000 11.438390 4.256867 3.939037 5.139173 2.562532 6.487150 1.521487 7.700689 0.000000 3.700685 12.032033 4.781698 3.402445 5.879302 2.562847 7.253881 1.420616 8.410336 0.000000 11.976212 3.700291 4.763037 5.859741 3.404153 7.219554 2.560776 8.367296 1.420687 9.205503 0.000000 3.753906 11.974330 4.776428 3.416785 5.876729 2.558948 7.237892 1.417314 8.385092 2.429784 8.849497 0.000000 12.033138 3.754286 4.794929 5.896617 3.415604 7.271891 2.561029 8.428051 1.417244 8.943307 2.429772 9.238694 0.000000 2.405099 13.055736 6.094922 4.637882 7.100245 3.865399 8.534891 2.470922 9.617432 1.409303 10.348482 2.821268 10.124821 0.000000 13.004511 2.404827 6.080297 7.084295 4.639523 8.505588 3.864028 9.579687 2.471057 10.358798 1.409167 10.031139 2.821552 11.443381 0.000000 2.480903 13.004281 6.092831 4.650084 7.100206 3.864088 8.523571 2.468898 9.597521 2.817567 10.032511 1.412716 10.391332 2.452141 11.147173 0.000000 13.059323 2.481156 6.107545 7.117039 4.649402 8.552749 3.865483 9.635467 2.468777 10.126494 2.817262 10.381304 1.412855 11.241692 2.452128 11.476099 0.000000 1.409054 13.512106 6.651969 5.148231 7.635788 4.369994 9.101074 2.849077 10.156261 2.437357 10.723667 2.442450 10.792895 1.413445 11.805748 1.415145 11.871218 0.000000 13.514309 1.409044 6.652121 7.636432 5.148856 9.101140 4.370030 10.156529 2.849107 10.777854 2.437121 10.739355 2.442713 11.855200 1.413449 11.822137 1.415146 12.341169 0.000000 8.377569 8.399784 1.110794 2.181672 2.181886 2.814829 2.812107 4.236370 4.237807 4.875117 5.279422 5.287182 4.890045 6.258679 6.584131 6.589764 6.275556 6.998753 7.005089 0.000000 8.365228 8.340708 1.110809 2.179831 2.179567 2.802612 2.804986 4.215593 4.213533 5.277808 4.823284 4.838953 5.284874 6.572809 6.207291 6.224852 6.577750 6.972263 6.965342 1.775900 0.000000 6.338136 8.807557 2.183434 1.108949 2.807068 2.183425 4.255629 2.780439 5.252899 3.775016 5.726065 3.183898 6.120448 4.801289 6.887815 4.348918 7.223641 5.034269 7.557520 3.099271 2.542181 0.000000 6.345431 8.878957 2.184958 1.108762 2.819547 2.184867 4.269129 2.798057 5.284463 3.175728 6.127074 3.819101 5.796813 4.351139 7.242642 4.846278 6.964635 5.060812 7.609018 2.539299 3.098948 1.773337 0.000000 8.851987 6.378491 2.185081 2.816749 1.108817 4.269235 2.184933 5.280150 2.803335 5.772277 3.811348 6.137876 3.200912 6.938019 4.843056 7.249710 4.375505 7.598145 5.071933 2.542091 3.098882 3.137807 2.604819 0.000000 8.832728 6.308459 2.183328 2.809851 1.108903 4.255470 2.183459 5.256717 2.775795 6.108940 3.159704 5.749707 3.783828 7.215099 4.326269 6.912737 4.806193 7.566290 5.025261 3.099327 2.539312 2.583549 3.146897 1.773362 0.000000 6.247212 10.721477 2.805473 2.177618 4.248195 1.108341 5.279721 2.168345 6.668597 2.721202 7.566701 3.413232 7.329520 4.108829 8.868668 4.602092 8.667769 4.873852 9.357093 2.581400 3.125352 3.090500 2.524809 4.453834 4.784301 0.000000 6.267683 10.650841 2.786766 2.176125 4.226765 1.108268 5.249491 2.167732 6.627280 3.423596 7.229852 2.707293 7.574030 4.608329 8.567300 4.100880 8.864686 4.873510 9.302567 3.114445 2.547854 2.534403 3.090356 4.777329 4.424140 1.777597 0.000000 10.704226 6.271143 2.810247 4.249680 2.178051 5.284978 1.108288 6.669811 2.168991 7.310312 3.421046 7.583948 2.715055 8.646020 4.607819 8.883127 4.107733 9.352436 4.876825 2.583836 3.136702 4.785687 4.450340 2.521700 3.090724 5.165204 5.436096 0.000000 10.671305 6.242885 2.781781 4.225145 2.175654 5.244277 1.108307 6.626530 2.166983 7.557490 2.713167 7.249651 3.415720 8.850920 4.101586 8.589614 4.602372 9.307689 4.870182 3.102596 2.545174 4.427749 4.775703 3.090025 2.537626 5.420310 5.092908 1.777573 0.000000 4.569429 11.825335 4.659169 3.468992 5.728629 2.766709 7.018966 2.179066 8.178207 1.097110 9.112777 3.426767 8.576553 2.165686 10.257845 3.914637 9.782304 3.427255 10.559104 4.527579 5.293038 4.100332 3.037805 5.499252 6.137859 2.525095 3.753389 6.925493 7.421626 0.000000 11.721933 4.569214 4.624349 5.691955 3.471152 6.955029 2.762709 8.098461 2.178810 9.071679 1.097133 8.444320 3.426560 10.202536 2.165748 9.646093 3.914357 10.459925 3.427194 5.271342 4.455916 5.444617 6.139695 4.135532 3.038867 7.398680 6.815693 3.746714 2.512175 9.088683 0.000000 4.644668 11.722012 4.652174 3.496471 5.726237 2.762974 6.991911 2.176849 8.134029 3.427736 8.461784 1.097035 9.120590 3.918261 9.660828 2.169786 10.250052 3.432581 10.490695 5.291881 4.485006 3.079187 4.156780 6.167790 5.485463 3.738220 2.502675 7.434878 6.854041 4.338858 7.938373 0.000000 11.828038 4.644861 4.686613 5.762856 3.494609 7.055234 2.766991 8.213361 2.177112 8.593681 3.427933 9.161367 1.097018 9.796436 3.918524 10.304786 2.169718 10.588960 3.432659 4.555787 5.312784 6.166125 5.540633 3.078872 4.122321 6.963085 7.456862 2.515364 3.744990 8.106709 4.338862 9.151742 0.000000 2.597320 13.625234 6.869470 5.454474 7.815968 4.752585 9.238621 3.468363 10.281391 2.191221 11.083671 3.915284 10.668544 1.094170 12.138307 3.435517 11.758934 2.166010 12.449596 6.930441 7.439511 5.697438 5.005634 7.531537 7.994803 4.830082 5.568720 9.275775 9.638402 2.515862 11.016787 5.012213 10.261632 0.000000 13.537691 2.596863 6.846691 7.790389 5.456861 9.191061 4.750625 10.219236 3.468533 11.068575 2.191218 10.545496 3.915565 12.108929 1.094170 11.630500 3.435495 12.366893 2.165994 7.440760 6.866815 7.473111 8.016619 5.742883 4.986140 9.638119 9.177281 5.566629 4.820828 11.049200 2.516178 10.096273 5.012470 12.844424 0.000000 2.746507 13.524659 6.852219 5.461309 7.802226 4.739732 9.204922 3.460106 10.233683 3.915885 10.542059 2.181774 11.099004 3.449180 11.625914 1.098339 12.139684 2.186704 12.380155 7.440068 6.874075 5.002270 5.745544 8.022291 7.493754 5.551302 4.802391 9.649002 9.194218 5.012952 10.075246 2.498135 11.094553 4.342392 12.022210 0.000000 13.617118 2.746915 6.875337 7.829033 5.459903 9.252797 4.741719 10.296624 3.459923 10.666006 3.915558 11.115089 2.181760 11.755030 3.449149 12.169864 1.098315 12.463263 2.186682 6.937268 7.438458 8.002297 7.554208 5.023348 5.701847 9.292561 9.648992 4.811238 5.553224 10.241724 5.012651 11.063420 2.497796 12.189012 4.342352 12.876645 0.000000 0.989269 14.967114 8.457430 6.947031 9.359443 6.229763 10.847277 4.726763 11.827417 4.419855 12.263677 3.941099 12.499240 3.244479 13.279786 2.540508 13.501458 1.986840 13.866094 8.897999 8.701860 6.647092 6.892989 9.339997 9.145960 6.809433 6.588075 11.189090 11.010690 5.373931 11.937757 4.659822 12.368710 3.568619 13.744222 2.383614 14.108111 0.000000 15.003262 0.989262 8.465892 9.370177 6.948365 10.864378 6.230897 11.850293 4.727199 12.347455 4.419785 12.466651 3.941960 13.363293 3.244442 13.476683 2.541246 13.896788 1.987051 8.748360 8.871995 9.303136 9.201265 6.684784 6.853146 11.080000 11.153862 6.593750 6.807144 12.068587 5.373968 12.287133 4.660482 13.866727 3.568250 14.046811 2.384580 15.382830 0.000000 C17H20O2 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 0 0 236.1806999999999 AuxInfo=1/0/N:3,4,5,6,7,10,12,11,13,14,16,15,17,8,9,18,19,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:39OOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s1s14s16;s2s15s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0534834 0.0816459 0.0803513 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= 11935 NPrTT= 60490 LenC2= 9302 LenP2D= 29398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.54D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 213 213 213 213 213 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -808.819019257900 -808.933536776566 -0.114517518666 -809.154683982895 -0.221147206329 -809.166128205693 -0.011444222798 -809.178353929151 -0.012225723458 -809.179335823299 -0.000981894148 -809.179361737527 -0.000025914228 -809.179368134021 -0.000006396494 -809.179253838940 0.000114295082 -809.179253847761 -0.000000008821 -809.179254062593 -0.000000214832 -809.179254129057 -0.000000066464 -809.179254135229 -0.000000006172 -809.179254135478 -0.000000000249 -809.179254135518 -0.000000000040 -809.179254135489 0.000000000029 -809.179254135 16 8.049530141403e+02 -4.306847706973e+03 1.481027436196e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037527. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.52D+02 1.03D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.30D+02 2.60D+00. 117 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 3.43D-01 5.25D-02. 117 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.06D-04 9.07D-04. 62 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.49D-08 1.05D-05. 3 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.09D-12 1.59D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.46D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 536 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.402 -0.380 141.872 3.861 -5.194 179.462 367.148 -0.251 255.275 2.020 -16.026 381.053 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2327S 2018-02-22T18:03:47.000+01:00 -18.78938 -18.78935 -9.96420 -9.96417 -9.90747 -9.90744 -9.90634 -9.90631 -9.90492 -9.90488 -9.90284 -9.90283 -9.90051 -9.90051 -9.89516 -9.89515 -9.89029 -9.89027 -9.88998 -0.96605 -0.96603 -0.77533 -0.77488 -0.72902 -0.70662 -0.67879 -0.67608 -0.67590 -0.64508 -0.60478 -0.56582 -0.55917 -0.55196 -0.52973 -0.51705 -0.51513 -0.48981 -0.48977 -0.43554 -0.42993 -0.42424 -0.41478 -0.40750 -0.39006 -0.38921 -0.37632 -0.37436 -0.37147 -0.36739 -0.35666 -0.35085 -0.34860 -0.33377 -0.32783 -0.32215 -0.31275 -0.31164 -0.29433 -0.29228 -0.28907 -0.28481 -0.28419 -0.27761 -0.27637 -0.26700 -0.22514 -0.22512 -0.19071 -0.18757 -0.03731 -0.03716 -0.02319 -0.02035 0.03410 0.03415 0.08364 0.08456 0.08651 0.09548 0.09644 0.10380 0.10804 0.12402 0.13387 0.13975 0.14167 0.14649 0.15030 0.15237 0.15578 0.15834 0.16380 0.16442 0.16989 0.17265 0.18773 0.18830 0.19263 0.19363 0.20151 0.20387 0.21842 0.21948 0.22924 0.24186 0.24424 0.26357 0.26513 0.28729 0.28997 0.29836 0.29890 0.29986 0.30798 0.31301 0.31462 0.31722 0.32526 0.33261 0.33527 0.33627 0.34889 0.34952 0.35543 0.35978 0.36460 0.37191 0.37446 0.37536 0.38914 0.39386 0.39604 0.39761 0.40317 0.41375 0.41571 0.41793 0.42842 0.43855 0.44265 0.44664 0.45008 0.46437 0.46939 0.47084 0.47946 0.50002 0.50866 0.51671 0.51790 0.52719 0.53929 0.54196 0.59166 0.59770 0.61719 0.62766 0.64954 0.65314 0.65436 0.65980 0.67819 0.69373 0.70161 0.71205 0.72000 0.72389 0.74821 0.75776 0.76009 0.76719 0.82127 0.84966 0.87143 0.87229 0.91034 0.91711 0.92478 0.92767 0.94811 0.95618 0.96809 0.98716 1.00338 1.00853 1.00923 1.04238 1.04653 1.05114 1.05248 1.07102 1.08698 1.10112 1.10941 1.15757 1.16273 1.16583 1.16627 1.16834 1.19123 1.20672 1.29976 1.31697 1.34948 1.35746 1.39606 1.43474 1.46653 1.52281 1.71838 1.71854 22.29715 22.33434 22.50250 22.52696 22.55322 22.57644 22.57679 22.60845 22.63422 22.65837 22.68020 22.68825 22.69035 22.69823 22.70043 22.78140 22.78219 41.52100 41.52120 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 38 39 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.437227 -0.437240 -0.346181 -0.389235 -0.389325 -0.572570 -0.572480 0.516560 0.516460 -0.390489 -0.391080 -0.394467 -0.393853 -0.349421 -0.349314 -0.388031 -0.387979 0.276741 0.276558 0.192392 0.190321 0.210331 0.211420 0.210476 0.211321 0.205972 0.204188 0.205659 0.204488 0.232963 0.232847 0.231249 0.231343 0.247225 0.247259 0.215316 0.215335 0.351225 0.351244 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 18 19 O O C C C C C C C C C C C C C C C C C -0.086001 -0.085996 0.036532 0.032516 0.032472 -0.162410 -0.162334 0.516560 0.516460 -0.157525 -0.158233 -0.163219 -0.162510 -0.102196 -0.102055 -0.172715 -0.172644 0.276741 0.276558 0.00000 2.55492220e-02 -1.91737308e-01 -1.06363603e-02 2.48402034e+02 -3.80158659e-01 1.41872354e+02 3.86058113e+00 -5.19353251e+00 1.79462339e+02 -13.7516 -5.0943 -4.3913 0.0003 0.0008 0.0011 8.1053 10.3673 22.0609 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.7397 9.9383 22.0057 30.2462 42.1662 58.5883 108.9570 119.0563 121.4812 146.6210 187.8616 292.0525 297.9820 299.3479 326.4299 342.8921 347.3023 373.8486 402.4666 402.7609 409.8090 410.0310 435.4493 484.5746 497.2142 541.4041 550.7473 636.6982 636.7536 715.7428 719.9039 728.1584 750.0013 752.5840 762.1482 806.0261 806.5329 821.0588 824.2717 825.3852 836.1692 841.7151 929.0921 929.5855 932.4518 958.8035 959.7020 989.1679 1003.9143 1004.4799 1034.9525 1051.3025 1058.5691 1072.4701 1075.7124 1113.6500 1122.4207 1143.0929 1144.1397 1178.1243 1178.4454 1214.6500 1215.4367 1218.9854 1220.3503 1245.1806 1245.3825 1267.0027 1275.5349 1284.7198 1287.6135 1316.2727 1319.7904 1320.4674 1338.4553 1347.9224 1390.6776 1390.8488 1425.4846 1425.6099 1462.4089 1463.2849 1470.7588 1481.8498 1488.4401 1504.0917 1504.6592 1598.0995 1598.1275 1627.3420 1627.4396 2947.9689 2964.4841 2967.3365 2974.2263 2977.4692 2988.3296 3008.9396 3017.6260 3038.8500 3048.8224 3106.6791 3106.9566 3122.1939 3122.4901 3133.3281 3133.7434 3167.5527 3167.7965 3582.4569 3582.8347 3.6378 3.8682 6.4112 3.9736 2.0777 6.0674 2.1841 5.0062 2.0194 6.4031 4.9801 4.9475 2.8920 2.7127 4.2210 1.1177 1.1136 5.5348 3.1674 3.1942 2.9451 2.9451 3.7690 5.5733 3.3878 2.5246 3.2253 6.7425 6.7497 3.7538 3.6994 1.0693 4.2226 1.1655 3.7980 1.4714 1.4026 1.5042 3.6173 1.9085 1.7422 2.1538 1.3854 1.3799 1.3516 1.3701 1.3617 4.4830 2.8450 2.7744 3.4705 1.5181 5.3483 2.1982 1.3421 1.3401 1.1993 1.3680 1.3642 1.1100 1.1097 1.6972 2.1236 1.5257 1.4691 2.8972 2.9076 1.2561 1.4226 1.0673 1.1566 1.3752 1.2601 1.2906 1.4468 1.6093 6.0857 6.0343 2.8157 2.8174 1.0849 1.0661 1.0982 1.1032 1.1021 2.7806 2.7862 6.4364 6.4338 6.4839 6.4868 1.0587 1.0587 1.0591 1.0597 1.0589 1.0981 1.1002 1.1025 1.1051 1.1046 1.0873 1.0874 1.0898 1.0898 1.0961 1.0961 1.0952 1.0952 1.0660 1.0660 0.0001 0.0002 0.0018 0.0021 0.0022 0.0123 0.0153 0.0418 0.0176 0.0811 0.1036 0.2486 0.1513 0.1432 0.2650 0.0774 0.0791 0.4558 0.3023 0.3053 0.2914 0.2917 0.4211 0.7711 0.4935 0.4360 0.5764 1.6104 1.6124 1.1330 1.1296 0.3340 1.3994 0.3889 1.2998 0.5632 0.5375 0.5974 1.4480 0.7661 0.7177 0.8990 0.7046 0.7025 0.6924 0.7421 0.7389 2.5844 1.6894 1.6493 2.1902 0.9886 3.5311 1.4897 0.9150 0.9792 0.8902 1.0532 1.0522 0.9077 0.9080 1.4753 1.8483 1.3357 1.2891 2.6466 2.6570 1.1881 1.3637 1.0379 1.1298 1.4039 1.2932 1.3259 1.5271 1.7228 6.9345 6.8776 3.3710 3.3737 1.3670 1.3450 1.3996 1.4273 1.4385 3.7063 3.7165 9.6850 9.6815 10.1168 10.1225 5.4209 5.4818 5.4946 5.5228 5.5308 5.7774 5.8687 5.9150 6.0125 6.0497 6.1831 6.1844 6.2591 6.2603 6.3404 6.3420 6.4742 6.4751 8.0604 8.0622 1.6100 1.1190 0.0171 0.0249 0.1770 0.0590 0.1413 0.7579 0.0081 0.0840 0.2865 0.0343 1.7909 4.9005 0.1634 138.5567 151.9402 1.7705 12.9412 8.1266 0.9122 2.4903 1.1742 0.3240 27.0971 50.2942 3.7468 0.8877 0.4951 3.7412 1.7076 6.7163 0.7105 0.2021 39.5774 8.1710 44.1725 0.6554 19.0650 0.6916 38.9781 35.0034 0.0656 0.1065 0.1408 0.1564 0.0887 0.7122 1.6031 6.7113 1.3838 11.6509 1.5269 1.7311 7.8996 77.9318 22.4539 266.9720 150.3819 8.9950 0.8124 0.6849 2.0331 25.6260 2.8720 24.6796 29.1556 0.0686 1.6967 0.0249 0.9709 2.2542 7.1973 15.1744 2.2621 0.0977 21.9566 6.0892 16.3577 10.3953 0.4877 0.0835 0.2268 0.1727 21.4508 156.9344 58.2853 6.0919 10.9347 26.4422 23.4791 18.6155 0.2177 0.5808 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