Gaussian 09 GINC-KIMIK2030 CBGUSER 000287358 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,15,16,3,4,5,6,13,14,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:7.2,8.2,13.2,14.2/rA:38CCCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;s1;s2;s13;s14s15;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18954.inp" -scrdir="/scratch/" chk=000287358.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 000287358 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 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 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 3 4 13 17 5 6 14 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 11 29 30 12 31 32 12 33 34 35 36 37 38 15 16 16 1.5478 1.5478 1.4482 1.1258 1.5478 1.5478 1.4482 1.1258 1.5339 1.1062 1.1063 1.5339 1.1063 1.1062 1.5339 1.1062 1.1063 1.5339 1.1063 1.1062 1.5348 1.1085 1.1054 1.5348 1.1054 1.1085 1.5348 1.1085 1.1054 1.5348 1.1053 1.1085 1.1064 1.1058 1.1064 1.1058 1.211 1.211 1.3631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 3 3 3 4 4 13 5 5 5 6 6 14 1 1 1 7 7 19 1 1 1 8 8 21 2 2 2 9 9 23 2 2 2 10 10 25 3 3 3 11 11 27 4 4 4 11 11 29 5 5 5 12 12 31 6 6 6 12 12 33 7 7 7 8 8 35 9 9 9 10 10 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 13 17 13 17 17 6 14 18 14 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 12 33 34 33 34 34 8 35 36 35 36 36 10 37 38 37 38 38 110.7631 111.0094 108.0437 111.0192 108.0414 107.8227 110.7632 111.0095 108.0437 111.0193 108.0412 107.8227 111.9939 109.7217 108.8304 109.9078 109.8301 106.3941 111.9916 108.8303 109.7183 109.8326 109.9093 106.3963 111.9938 109.7217 108.8304 109.9078 109.8301 106.3941 111.9916 108.8303 109.7183 109.8325 109.9092 106.3962 111.34 109.4512 109.9087 109.636 110.1292 106.2433 111.3402 109.909 109.4497 110.1287 109.6352 106.2458 111.34 109.4512 109.9087 109.636 110.1292 106.2433 111.3403 109.909 109.4496 110.1286 109.6352 106.2459 110.9057 109.916 109.9219 109.9164 109.9228 106.1478 110.9058 109.916 109.9218 109.9164 109.9227 106.1478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 A75 A76 A77 A78 A79 A80 1 2 13 14 1 2 13 14 13 14 15 16 13 14 15 16 15 16 16 15 15 16 16 15 27 31 30 34 27 31 30 34 -1 -1 -1 -1 -2 -2 -2 -2 180.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0935 180.2406 180.2372 179.9491 179.95 180.1865 180.189 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3 3 3 4 4 4 17 17 17 4 4 4 13 13 13 17 17 17 3 3 3 13 13 13 17 17 17 6 6 6 14 14 14 18 18 18 5 5 5 14 14 14 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 5 6 18 5 6 18 5 6 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 8 35 36 8 35 36 8 35 36 7 35 36 7 35 36 7 35 36 10 37 38 10 37 38 10 37 38 9 37 38 9 37 38 9 37 38 -164.165 -40.2566 77.8296 -40.2569 83.6515 -158.2623 77.8312 -158.2604 -40.1742 -53.3506 -175.6883 68.2695 70.4645 -51.8731 -167.9153 -171.5052 66.1571 -49.8851 53.3529 -68.2687 175.6884 -70.4566 167.9217 51.8789 171.509 49.8873 -66.1556 -53.3508 -175.6884 68.2694 70.4646 -51.873 -167.9153 -171.5052 66.1572 -49.8851 53.3529 -68.2688 175.6884 -70.4568 167.9215 51.8786 171.5088 49.8871 -66.1557 55.2453 -66.1267 177.5519 177.4768 56.1048 -60.2167 -65.7988 172.8292 56.5078 -55.2519 -177.5581 66.1182 65.7922 -56.514 -172.8377 -177.4785 60.2153 -56.1084 55.2453 -66.1267 177.5519 177.4768 56.1047 -60.2167 -65.7988 172.8292 56.5078 -55.2516 -177.5577 66.1185 65.7926 -56.5136 -172.8373 -177.4782 60.2157 -56.1081 -56.2433 65.5088 -178.0073 65.0209 -173.227 -56.7431 -178.4225 -56.6704 59.8135 56.247 -65.5048 178.0105 178.4263 56.6745 -59.8101 -65.0148 173.2334 56.7487 -56.2431 65.509 -178.0071 65.0211 -173.2268 -56.7429 -178.4223 -56.6702 59.8137 56.2467 -65.5052 178.0102 178.426 56.6741 -59.8105 -65.0151 173.233 56.7484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 8585 LenP2D= 27732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.37D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00445 0.00472 0.00489 0.00491 0.00544 0.00573 0.01645 0.01789 0.01823 0.01969 0.02028 0.02466 0.02759 0.03304 0.03389 0.03546 0.03709 0.03725 0.03845 0.03858 0.04077 0.04105 0.04138 0.04522 0.04529 0.04595 0.04762 0.04775 0.04776 0.04824 0.04830 0.05391 0.05490 0.05491 0.05565 0.05571 0.05802 0.06081 0.06157 0.06820 0.06910 0.07063 0.07897 0.08063 0.08081 0.08084 0.08095 0.08098 0.08101 0.08103 0.08119 0.08144 0.08144 0.08207 0.08633 0.08752 0.11941 0.12043 0.12043 0.12079 0.14081 0.14091 0.15246 0.15743 0.17263 0.17360 0.21179 0.21617 0.26847 0.26848 0.26873 0.27033 0.27799 0.27860 0.28575 0.28592 0.28615 0.28655 0.29070 0.29313 0.30980 0.31155 0.32760 0.32760 0.32762 0.32775 0.32868 0.32986 0.32997 0.32997 0.32998 0.33002 0.33002 0.33004 0.33008 0.33047 0.33053 0.33095 0.33096 0.33097 0.33102 0.33288 0.37615 0.38483 0.53003 0.98767 0.99507 RFO step: Lambda=-1.04056909D-07. 1 2 3 0.00167268 0.00000123 0.00000000 0.00000283 0.00000275 0.00000275 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 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.95573 2.95507 2.78877 2.09867 2.95573 2.95507 2.78877 2.09867 2.92137 2.08974 2.09649 2.92112 2.09641 2.08966 2.92137 2.08974 2.09649 2.92112 2.09641 2.08966 2.92558 2.09430 2.09221 2.92630 2.09231 2.09448 2.92558 2.09430 2.09221 2.92630 2.09231 2.09448 2.09840 2.09231 2.09840 2.09231 2.34924 2.34924 2.59637 1.91400 1.94621 1.88741 1.94770 1.88795 1.87834 1.91399 1.94619 1.88742 1.94769 1.88795 1.87836 1.95144 1.91515 1.88016 1.92974 1.91121 1.87386 1.95094 1.87990 1.91577 1.91071 1.92970 1.87456 1.95143 1.91515 1.88016 1.92974 1.91121 1.87386 1.95094 1.87991 1.91577 1.91071 1.92969 1.87456 1.94403 1.90338 1.91402 1.90935 1.92475 1.86657 1.94464 1.91417 1.90341 1.92415 1.90957 1.86610 1.94403 1.90338 1.91401 1.90936 1.92475 1.86657 1.94465 1.91417 1.90341 1.92415 1.90958 1.86610 1.94293 1.90567 1.92189 1.90597 1.92161 1.86395 1.94293 1.90567 1.92189 1.90597 1.92161 1.86395 3.14201 3.14195 3.13773 3.13787 3.13821 3.13818 3.13853 3.13843 -2.93376 -0.78778 1.28204 -0.78772 1.35825 -2.85511 1.28199 -2.85521 -0.78540 -0.96751 -3.11526 1.13318 1.19879 -0.94896 -2.98371 -3.02258 1.11285 -0.92190 0.96717 -1.13243 3.11497 -1.19825 2.98533 0.94955 3.02191 0.92231 -1.11347 -0.96753 -3.11527 1.13316 1.19874 -0.94900 -2.98376 -3.02261 1.11283 -0.92193 0.96719 -1.13242 3.11499 -1.19820 2.98537 0.94959 3.02194 0.92233 -1.11345 0.97440 -1.13463 3.10997 3.11385 1.00482 -1.03377 -1.10805 3.06611 1.02752 -0.97433 -3.10967 1.13539 1.10716 -1.02817 -3.06630 -3.11421 1.03364 -1.00449 0.97441 -1.13463 3.10998 3.11385 1.00482 -1.03376 -1.10804 3.06611 1.02753 -0.97433 -3.10967 1.13539 1.10717 -1.02817 -3.06629 -3.11421 1.03364 -1.00448 -0.95957 1.14606 -3.09587 1.14596 -3.03161 -0.99034 -3.08894 -0.98332 1.05795 0.95987 -1.14558 3.09633 3.08945 0.98400 -1.05728 -1.14624 3.03150 0.99022 -0.95955 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-0.00023 -0.00019 -0.00024 -0.00032 -0.00020 -0.00026 -0.00033 0.00006 0.00009 0.00001 -0.00009 0.00006 0.00010 0.00001 -0.00009 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00005 0.00005 -0.00002 0.00000 -0.00012 0.00003 0.00002 -0.00004 0.00012 0.00000 -0.00012 0.00002 0.00003 -0.00004 0.00012 0.00001 0.00006 -0.00009 0.00001 -0.00001 0.00002 0.00007 -0.00011 0.00000 -0.00001 0.00005 -0.00001 0.00002 0.00006 -0.00009 0.00001 -0.00001 0.00002 0.00007 -0.00011 0.00000 -0.00001 0.00005 -0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00007 0.00000 0.00001 0.00004 0.00001 0.00002 -0.00007 0.00000 0.00001 0.00004 0.00036 0.00035 -0.00039 -0.00064 0.00040 0.00047 0.00139 0.00149 -0.00152 -0.00176 -0.00203 -0.00175 -0.00199 -0.00226 -0.00195 -0.00219 -0.00246 0.00014 0.00008 0.00008 0.00008 0.00002 0.00002 0.00018 0.00012 0.00012 -0.00010 -0.00006 0.00001 0.00004 0.00009 0.00015 -0.00010 -0.00005 0.00002 0.00015 0.00009 0.00009 0.00010 0.00004 0.00003 0.00019 0.00013 0.00012 -0.00011 -0.00006 0.00001 0.00003 0.00008 0.00015 -0.00010 -0.00006 0.00001 -0.00005 -0.00009 -0.00007 0.00004 0.00001 0.00002 0.00006 0.00003 0.00004 0.00005 0.00008 0.00007 -0.00006 -0.00002 -0.00004 -0.00005 -0.00001 -0.00002 -0.00006 -0.00009 -0.00008 0.00004 0.00000 0.00002 0.00006 0.00002 0.00003 0.00004 0.00008 0.00006 -0.00006 -0.00003 -0.00004 -0.00005 -0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00003 -0.00002 -0.00005 -0.00010 -0.00005 -0.00008 -0.00013 -0.00004 -0.00007 -0.00012 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00004 -0.00009 -0.00004 -0.00007 -0.00012 -0.00004 -0.00007 -0.00012 2.95579 2.95517 2.78878 2.09858 2.95579 2.95517 2.78878 2.09858 2.92137 2.08976 2.09648 2.92110 2.09641 2.08969 2.92137 2.08976 2.09648 2.92110 2.09641 2.08969 2.92559 2.09430 2.09222 2.92630 2.09233 2.09448 2.92559 2.09430 2.09222 2.92630 2.09233 2.09448 2.09842 2.09230 2.09842 2.09230 2.34929 2.34929 2.59635 1.91399 1.94609 1.88743 1.94772 1.88790 1.87847 1.91399 1.94608 1.88744 1.94772 1.88791 1.87848 1.95145 1.91521 1.88007 1.92974 1.91120 1.87388 1.95102 1.87979 1.91578 1.91070 1.92975 1.87455 1.95145 1.91521 1.88007 1.92974 1.91120 1.87388 1.95102 1.87979 1.91578 1.91070 1.92974 1.87455 1.94407 1.90334 1.91401 1.90938 1.92471 1.86658 1.94463 1.91416 1.90343 1.92414 1.90959 1.86611 1.94408 1.90334 1.91400 1.90938 1.92471 1.86658 1.94463 1.91416 1.90343 1.92413 1.90959 1.86611 1.94294 1.90569 1.92182 1.90596 1.92162 1.86399 1.94294 1.90569 1.92182 1.90596 1.92162 1.86400 3.14237 3.14230 3.13735 3.13723 3.13861 3.13865 3.13992 3.13992 -2.93528 -0.78954 1.28001 -0.78947 1.35626 -2.85738 1.28004 -2.85740 -0.78786 -0.96736 -3.11517 1.13325 1.19887 -0.94894 -2.98369 -3.02240 1.11297 -0.92178 0.96707 -1.13249 3.11499 -1.19821 2.98541 0.94970 3.02181 0.92225 -1.11345 -0.96738 -3.11519 1.13324 1.19884 -0.94897 -2.98372 -3.02242 1.11295 -0.92180 0.96709 -1.13248 3.11500 -1.19817 2.98545 0.94974 3.02184 0.92228 -1.11343 0.97435 -1.13472 3.10989 3.11389 1.00483 -1.03375 -1.10799 3.06613 1.02756 -0.97428 -3.10959 1.13546 1.10710 -1.02820 -3.06634 -3.11426 1.03363 -1.00451 0.97435 -1.13472 3.10990 3.11389 1.00482 -1.03375 -1.10799 3.06613 1.02756 -0.97429 -3.10959 1.13546 1.10711 -1.02819 -3.06633 -3.11425 1.03363 -1.00451 -0.95958 1.14606 -3.09584 1.14595 -3.03160 -0.99032 -3.08894 -0.98331 1.05798 0.95985 -1.14563 3.09623 3.08940 0.98392 -1.05741 -1.14628 3.03143 0.99010 -0.95956 1.14607 -3.09583 1.14596 -3.03159 -0.99031 -3.08893 -0.98330 1.05799 0.95984 -1.14564 3.09622 3.08938 0.98391 -1.05742 -1.14630 3.03141 0.99008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.005282 0.001673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.276511e-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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 3 4 13 17 5 6 14 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 11 29 30 12 31 32 12 33 34 35 36 37 38 15 16 16 1.5641 1.5638 1.4758 1.1106 1.5641 1.5638 1.4758 1.1106 1.5459 1.1058 1.1094 1.5458 1.1094 1.1058 1.5459 1.1058 1.1094 1.5458 1.1094 1.1058 1.5482 1.1083 1.1071 1.5485 1.1072 1.1084 1.5482 1.1083 1.1071 1.5485 1.1072 1.1084 1.1104 1.1072 1.1104 1.1072 1.2432 1.2432 1.3739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 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 A69 A70 A71 A72 3 3 3 4 4 13 5 5 5 6 6 14 1 1 1 7 7 19 1 1 1 8 8 21 2 2 2 9 9 23 2 2 2 10 10 25 3 3 3 11 11 27 4 4 4 11 11 29 5 5 5 12 12 31 6 6 6 12 12 33 7 7 7 8 8 35 9 9 9 10 10 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 13 17 13 17 17 6 14 18 14 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 12 33 34 33 34 34 8 35 36 35 36 36 10 37 38 37 38 38 109.664 111.5094 108.1404 111.5952 108.1714 107.6212 109.6635 111.5087 108.141 111.5946 108.1716 107.6221 111.8092 109.7299 107.725 110.5658 109.5041 107.3643 111.7808 107.7106 109.7657 109.4757 110.5635 107.4042 111.8088 109.7299 107.7253 110.5658 109.5043 107.3643 111.7807 107.7107 109.7658 109.4759 110.5632 107.4041 111.3844 109.0555 109.665 109.398 110.2799 106.9465 111.4198 109.6739 109.0574 110.2458 109.4106 106.9197 111.3847 109.0554 109.6648 109.3981 110.2799 106.9465 111.42 109.6739 109.0573 110.2457 109.4107 106.9196 111.3218 109.1869 110.1161 109.204 110.1001 106.7966 111.3219 109.1867 110.1159 109.2038 110.1004 106.7967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 A74 A75 A76 A77 A78 A79 1 2 13 14 1 2 13 13 14 15 16 13 14 15 15 16 16 15 15 16 16 27 31 30 34 27 31 30 -1 -1 -1 -1 -2 -2 -2 180.024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 180.0208 179.7788 179.7868 179.8061 179.8044 179.8242 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3 3 3 4 4 4 17 17 17 4 4 4 13 13 13 17 17 17 3 3 3 13 13 13 17 17 17 6 6 6 14 14 14 18 18 18 5 5 5 14 14 14 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 5 6 18 5 6 18 5 6 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 8 35 36 8 35 36 8 35 36 7 35 36 7 35 36 7 35 36 10 37 38 10 37 38 10 37 38 9 37 38 9 37 38 9 37 -168.0919 -45.1364 73.4554 -45.1333 77.8222 -163.586 73.4529 -163.5917 -44.9998 -55.434 -178.4911 64.9262 68.6857 -54.3713 -170.9541 -173.1812 63.7617 -52.8211 55.4149 -64.8837 178.4749 -68.6548 171.0466 54.4052 173.1428 52.8442 -63.7972 -55.4353 -178.4921 64.9251 68.683 -54.3738 -170.9566 -173.1828 63.7604 -52.8225 55.4161 -64.8828 178.4758 -68.652 171.0491 54.4076 173.1446 52.8457 -63.7957 55.8289 -65.0095 178.1881 178.4104 57.572 -59.2304 -63.4865 175.675 58.8726 -55.825 -178.1709 65.0529 63.4359 -58.91 -175.6862 -178.431 59.2231 -57.5531 55.8294 -65.0093 178.1886 178.4106 57.5719 -59.2302 -63.4862 175.6751 58.873 -55.825 -178.1708 65.0532 63.4362 -58.9097 -175.6857 -178.4308 59.2233 -57.5527 -54.9792 65.6642 -177.3801 65.6584 -173.6982 -56.7425 -176.9832 -56.3399 60.6159 54.9965 -65.6369 177.4066 177.0122 56.3789 -60.5777 -65.6746 173.6921 56.7355 -54.9784 65.6648 -177.3796 65.6593 -173.6976 -56.742 -176.9824 -56.3392 60.6164 54.9952 -65.6378 177.4054 177.0111 56.378 -60.5787 -65.6759 173.691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.17119999999994 AuxInfo=1/0/N:11,12,7,8,9,10,15,16,3,4,5,6,13,14,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:7.2,8.2,13.2,14.2/rA:38CCCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;s1;s2;s13;s14s15;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.681333 0.000000 1.547809 7.381229 0.000000 1.547767 7.384737 2.547515 0.000000 7.381300 1.547810 8.304162 7.862832 0.000000 7.384672 1.547767 7.862685 8.037230 2.547517 0.000000 2.554734 7.453692 1.533853 2.965450 8.406929 7.654125 0.000000 2.554665 7.457053 2.965408 1.533854 7.974566 7.831902 2.528369 0.000000 7.453767 2.554734 8.406940 7.654280 1.533854 2.965452 8.303453 7.546405 0.000000 7.456999 2.554665 7.974439 7.831912 2.965410 1.533854 7.546266 7.396550 2.528373 0.000000 2.983974 8.109823 2.534135 2.534140 8.852632 8.311127 1.534837 1.534841 8.509646 7.949111 0.000000 8.109832 2.983974 8.852571 8.311212 2.534136 2.534142 8.509570 7.949181 1.534838 1.534841 8.732916 0.000000 1.448191 5.233178 2.469866 2.469977 5.967817 5.969307 3.088983 3.088997 6.109624 6.110987 3.687899 6.769004 0.000000 5.233177 1.448192 5.967767 5.969361 2.469869 2.469977 6.109584 6.111043 3.088985 3.089000 6.769016 3.687900 3.785007 0.000000 2.659144 4.022256 3.524363 3.524494 4.801620 4.801468 3.910631 3.910665 5.030560 5.030335 4.556373 5.689205 1.210953 2.574073 0.000000 4.022256 2.659144 4.801595 4.801509 3.524370 3.524486 5.030555 5.030388 3.910635 3.910659 5.689235 4.556369 2.574073 1.210952 1.363128 0.000000 1.125825 7.101004 2.177771 2.177704 7.745364 7.973362 3.505101 3.505031 7.963223 8.183431 3.956440 8.765239 2.088729 5.675261 3.188469 4.493698 0.000000 7.101001 1.125827 7.745284 7.973423 2.177772 2.177702 7.963140 8.183479 3.505102 3.505031 8.765220 3.956441 5.675269 2.088731 4.493714 3.188472 7.394214 0.000000 2.185189 7.111700 1.106232 3.504919 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9.917380 2.827787 7.019760 3.401265 5.839417 4.529184 8.778217 2.424162 9.138451 10.361387 10.013070 8.489802 1.771557 0.000000 8.445664 2.173645 8.915680 9.124872 2.844061 1.106272 8.724714 8.936705 3.397229 2.174383 9.408663 2.827776 7.021096 3.401341 5.839280 4.529273 8.991551 2.424091 8.591940 10.012918 10.210310 8.958402 3.852049 2.694739 0.000000 7.117756 2.185095 7.390752 7.896511 3.504884 1.106212 7.134048 7.652905 3.963535 2.175320 7.936405 3.491843 5.754665 2.670118 4.655251 3.509920 7.739523 2.545672 7.023947 8.489594 8.958324 7.906491 4.341723 3.852036 1.771562 0.000000 2.846323 6.527351 2.171141 3.382985 7.536390 6.617662 1.108493 2.812226 7.428595 6.502071 2.174383 7.534298 2.822181 5.246082 3.328843 4.258132 3.878909 7.070584 2.481665 3.086179 4.079717 4.198776 7.685969 8.529840 7.681332 6.075489 0.000000 3.509978 8.206517 2.174674 3.970414 9.262296 8.288430 1.105358 3.489100 9.195212 8.221130 2.178356 9.293327 4.078040 6.914987 4.844260 5.891421 4.330168 8.660171 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5.902348 3.607135 4.769987 2.537505 7.496682 0.000000 2.175731 8.592806 1.109415 2.803884 9.488132 9.139490 2.183097 3.375454 9.549576 9.203155 2.824932 10.026852 3.440279 7.140351 4.603469 5.926270 2.436077 8.923537 1.784930 0.000000 2.175207 8.595898 2.803197 1.109372 9.102038 9.258009 3.375550 2.182583 8.855966 9.016122 2.824855 9.485270 3.440863 7.144212 4.606340 5.930772 2.436152 9.141551 3.808341 2.592605 0.000000 2.199473 7.300546 3.519698 1.105801 7.602030 8.057591 3.997739 2.193869 7.275504 7.750194 3.518893 8.022243 2.730967 5.910729 3.614032 4.779997 2.538418 7.927142 4.366306 3.809212 1.785319 0.000000 7.293656 2.199345 8.358849 7.825477 1.105841 3.519372 8.627097 8.111224 2.194043 3.996757 9.063323 3.518305 5.902130 2.728843 4.769849 3.607101 7.496296 2.537506 8.250755 9.325627 8.843958 7.303567 0.000000 8.592627 2.175735 9.488198 9.139121 1.109415 2.803871 9.549791 9.202936 2.183099 3.375448 10.026890 2.824939 7.140227 3.440278 5.926196 4.603442 8.923282 2.436101 9.325819 10.523102 10.205042 8.710605 1.784929 0.000000 8.596031 2.175208 9.102455 9.257984 2.803183 1.109372 8.856533 9.016223 3.375543 2.182584 9.485674 2.824863 7.144309 3.440861 5.930841 4.606351 9.141619 2.436165 8.844479 10.205440 10.346246 9.116240 3.808326 2.592581 0.000000 7.300859 2.199474 7.602604 8.057790 3.519694 1.105801 7.276213 7.750493 3.997736 2.193864 8.022820 3.518893 5.910961 2.730977 4.780160 3.614081 7.927401 2.538411 7.304211 8.711181 9.116487 8.094910 4.366306 3.809199 1.785319 0.000000 2.848703 6.604560 2.176424 3.404173 7.658528 6.725826 1.108255 2.842085 7.567632 6.621970 2.182817 7.660356 2.819075 5.296243 3.344942 4.282003 3.864033 7.104720 2.505736 3.092826 4.063147 4.240044 7.833361 8.629773 7.801808 6.201251 0.000000 3.531306 8.304232 2.183486 3.990055 9.399436 8.416931 1.107148 3.517992 9.343530 8.354323 2.193339 9.429007 4.105100 6.988548 4.890984 5.940996 4.342865 8.719606 2.525187 2.508472 4.194871 5.041806 9.530016 10.365167 9.470327 7.806091 1.780252 0.000000 3.530706 8.309690 3.989133 2.183524 8.733788 8.632141 3.517696 1.107202 8.113701 8.004116 2.193280 8.434191 4.105918 6.995247 4.895556 5.948597 4.342834 9.091561 5.040892 4.194828 2.508300 2.525126 8.723696 9.815804 9.724003 8.549241 3.853324 4.360387 0.000000 2.848270 6.608688 3.403775 2.176404 7.157876 6.891369 2.842537 1.108351 6.639061 6.350697 2.183387 6.911062 2.819780 5.301591 3.348991 4.288406 3.863927 7.385506 4.239566 4.063488 3.092541 2.505514 7.232979 8.225520 7.991210 6.776697 2.679105 3.854048 1.780063 0.000000 6.604142 2.848689 7.658274 6.725241 2.176421 3.404173 7.567509 6.621522 1.108255 2.842099 7.660101 2.182820 5.295935 2.819010 4.281811 3.344793 7.104248 3.864019 7.833205 8.629448 7.801183 6.200511 2.505731 3.092825 4.063144 4.240047 6.757378 8.517699 7.047293 5.621353 0.000000 8.303777 3.531300 9.399182 8.416260 2.183482 3.990049 9.343425 8.353810 1.107148 3.517995 9.428724 2.193340 6.988229 4.105055 5.940808 4.890865 8.719076 4.342870 9.529891 10.364819 9.469591 7.805231 2.525182 2.508474 4.194861 5.041802 8.517739 10.284350 8.712399 7.362275 1.780251 0.000000 8.309796 3.530706 8.734139 8.632120 3.989130 2.183523 8.114202 8.004211 3.517698 1.107202 8.434570 2.193279 6.995327 4.105887 5.948667 4.895513 9.091613 4.342837 8.724115 9.816147 9.724010 8.549023 5.040892 4.194814 2.508300 2.525123 7.047839 8.713052 8.537683 6.914820 3.853340 4.360387 0.000000 6.608706 2.848270 7.158068 6.891287 3.403789 2.176402 6.639379 6.350714 2.842554 1.108350 6.911291 2.183389 5.301608 2.819735 4.288439 3.348916 7.385482 3.863920 7.233219 8.225697 7.991144 6.776466 4.239587 4.063494 3.092540 2.505505 5.621724 7.362690 6.914765 5.260755 2.679135 3.854065 1.780062 0.000000 3.432411 9.211805 2.839400 2.840325 9.983873 9.461884 2.181692 2.182249 9.641276 9.099579 1.110424 9.867169 4.444361 7.820206 5.464502 6.677776 4.201910 9.809538 3.844979 2.656719 2.656904 3.845783 10.003411 11.043316 10.566951 9.096076 3.094463 2.499299 2.499665 3.095097 8.649744 10.411637 9.544173 8.011356 0.000000 4.014250 8.406976 3.515145 3.515559 9.213831 8.400947 2.191281 2.191413 8.743567 7.882237 1.107202 8.727547 4.481062 7.140602 5.178813 6.149383 5.033966 9.102284 4.359965 3.838651 3.838332 4.360095 9.417277 10.223306 9.486526 8.014711 2.501589 2.539368 2.538740 2.501892 7.817197 9.560507 8.184268 6.790037 1.780311 0.000000 9.211632 3.432426 9.983950 9.461511 2.839407 2.840334 9.641505 9.099342 2.181691 2.182248 9.867220 1.110424 7.820088 4.444331 6.677718 5.464427 9.809298 4.201946 10.003609 11.043339 10.566559 9.095490 3.844984 2.656730 2.656921 3.845789 8.650074 10.412015 9.543799 8.011146 3.094463 2.499293 2.499655 3.095097 10.944968 9.783145 0.000000 8.406685 4.014246 9.213739 8.400470 3.515146 3.515562 8.743610 7.881879 2.191281 2.191417 8.727436 1.107202 7.140396 4.480996 6.149268 5.178676 9.101940 5.033974 9.417289 10.223157 9.486022 8.014057 4.359965 3.838659 3.838344 4.360094 7.817342 9.560668 8.183782 6.789719 2.501587 2.539371 2.538750 2.501890 9.782977 8.569795 1.780311 0.000000 1.0559361 0.1765050 0.1723605 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= 197 197 197 197 197 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 8545 LenP2D= 27524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.93D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -621.553028522789 -621.654638259917 -0.101609737128 -621.909654492024 -0.255016232107 -621.907947666485 0.001706825539 -621.913106146196 -0.005158479711 -621.915512242988 -0.002406096792 -621.915532692721 -0.000020449733 -621.915635911309 -0.000103218588 -621.915636060593 -0.000000149284 -621.915636157199 -0.000000096606 -621.915636177164 -0.000000019965 -621.915636181896 -0.000000004732 -621.915636182066 -0.000000000170 -621.915636182048 0.000000000018 -621.915636182068 -0.000000000020 -621.915636182 15 6.189044112565e+02 -3.449187438363e+03 1.204814829778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.15822427e-06 1.78498069e-01 1.70289792e-05 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 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 1 1 -0.012037413 -0.013431569 -0.006680228 0.012037311 -0.013432371 0.006685211 -0.003333924 -0.005539731 0.006798707 -0.001170441 0.000599276 -0.009454528 0.003334078 -0.005539991 -0.006797296 0.001169926 0.000603185 0.009453891 0.000459140 0.001975355 0.006515414 0.001866123 0.005442880 -0.003373982 -0.000458411 0.001973471 -0.006515174 -0.001867039 0.005441552 0.003372283 -0.000267586 0.006813234 0.002619501 0.000266968 0.006813220 -0.002622520 -0.041319609 -0.001024757 -0.006059078 0.041321879 -0.001022667 0.006060870 0.046471445 0.000007756 0.006138479 -0.046473016 0.000009612 -0.006140156 0.002050866 0.007244443 0.002995852 -0.002051088 0.007244243 -0.002998567 0.000320822 -0.000719470 -0.000474538 -0.001935166 0.000805880 -0.001573073 -0.002291742 -0.000209008 0.001266803 0.000265071 -0.000859455 -0.000033203 -0.000320898 -0.000719349 0.000474704 0.001935579 0.000806113 0.001573185 0.002291716 -0.000209380 -0.001266818 -0.000265053 -0.000859318 0.000033233 0.000277564 -0.000008151 -0.000957814 -0.000918055 -0.000572191 0.001161491 -0.000570851 0.000406897 -0.001448082 0.000089871 -0.000679775 0.000751385 -0.000278093 -0.000007854 0.000957760 0.000918226 -0.000572620 -0.001161293 0.000570713 0.000407673 0.001448340 -0.000089473 -0.000679966 -0.000750781 -0.002174254 -0.001518506 -0.000824390 0.000234620 0.001264998 0.000488667 0.002174626 -0.001518269 0.000824830 -0.000234433 0.001264610 -0.000489087 0.046473016 0.009113207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -621.922449173416 -621.922483788307 -0.000034614891 -621.922483728647 0.000000059660 -621.922483828012 -0.000000099365 -621.922483839962 -0.000000011950 -621.922483841629 -0.000000001667 -621.922483841640 -0.000000000011 -621.922483841675 -0.000000000035 -621.922483842 8 6.182749678473e+02 -3.427470463527e+03 1.194320299044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.924469 -9.924466 -9.911167 -9.910738 -9.906792 -9.906789 -9.893946 -9.893944 -9.893869 -9.893867 -9.885541 -9.885540 -9.885175 -9.885174 -9.885016 -9.885014 -0.759339 -0.758323 -0.707662 -0.689147 -0.671915 -0.665103 -0.665100 -0.638408 -0.571726 -0.553105 -0.542201 -0.542195 -0.523173 -0.497695 -0.484973 -0.429632 -0.429548 -0.410293 -0.406055 -0.390300 -0.390288 -0.389308 -0.388744 -0.339755 -0.338554 -0.336611 -0.335563 -0.329165 -0.329164 -0.321277 -0.319702 -0.299169 -0.297264 -0.287963 -0.284296 -0.272717 -0.270472 -0.262372 -0.261559 -0.256942 -0.256179 -0.195290 -0.194788 -0.031011 -0.030581 0.078820 0.095770 0.098152 0.099754 0.105227 0.106731 0.111215 0.111248 0.112545 0.112656 0.116946 0.129970 0.142154 0.148268 0.156263 0.158880 0.165601 0.167996 0.170061 0.172468 0.180816 0.186179 0.189949 0.191075 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1.17429 0.81426 0.72209 0.63084 0.91996 0.84834 0.88853 0.20953 0.05259 0.14818 1.17429 0.81426 0.72208 0.63085 0.91006 0.87119 0.87536 0.19315 0.11967 0.09744 1.17431 0.81428 0.72312 0.62307 0.89405 0.89400 0.86270 0.17538 0.14489 0.07462 1.17431 0.81428 0.72312 0.62307 0.89406 0.89398 0.86271 0.17539 0.14487 0.07464 1.17453 0.81374 0.75284 0.35015 0.94950 0.78450 0.78912 -0.14058 0.20304 0.18421 1.17453 0.81374 0.75284 0.35016 0.94950 0.78450 0.78912 -0.14059 0.20303 0.18422 1.17434 0.81385 0.74369 0.29616 0.94633 0.83291 0.83291 0.12211 0.20415 0.21495 1.17434 0.81385 0.74369 0.29616 0.94633 0.83291 0.83291 0.12210 0.20416 0.21495 0.51120 0.26204 0.51120 0.26204 0.51429 0.27336 0.51370 0.28936 0.51373 0.28898 0.51433 0.27367 0.51429 0.27336 0.51370 0.28936 0.51373 0.28899 0.51433 0.27367 0.51245 0.26573 0.51503 0.28736 0.51502 0.28749 0.51246 0.26622 0.51245 0.26573 0.51503 0.28736 0.51502 0.28749 0.51246 0.26621 0.51356 0.30098 0.51528 0.28336 0.51356 0.30098 0.51528 0.28336 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 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 H H -0.185409 -0.185410 -0.422504 -0.422664 -0.422503 -0.422663 -0.408611 -0.408341 -0.408612 -0.408344 -0.380429 -0.380430 0.138952 0.138951 -0.181410 -0.181400 0.226761 0.226761 0.212353 0.196945 0.197287 0.212001 0.212353 0.196945 0.197286 0.212000 0.221812 0.197609 0.197486 0.221329 0.221814 0.197608 0.197487 0.221330 0.185462 0.201368 0.185462 0.201368 0.00000 -3.81372223e-08 1.95532279e-01 -1.51017725e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.4970 -0.0004 0.4970 -80.2051 -98.3843 -97.3846 0.0002 2.1476 0.0005 11.7862 -6.3930 -5.3933 0.0002 2.1476 0.0005 0.0006 -17.2226 -0.0141 -0.0010 -21.5318 -0.0020 -0.0002 -6.0041 -0.0051 -1.7843 -7173.7292 -901.4998 -712.7963 -0.0036 47.6810 -0.0061 0.0288 3.5403 0.0259 -1385.6057 -1351.6671 -266.6182 0.0100 10.0695 -0.0053 0 -621.9224838 7.301E-9 2.328E-5 8.762782,-4.7530115,-4.0097705,0.0001581,1.5967089,0.0003845 C01 [X(C16H22)] 0. 0.1955323 -0.000151 @ -0.000015486 -0.000057761 -0.000052517 0.000015451 -0.000054830 0.000053551 0.000020279 -0.000009831 0.000026125 -0.000000591 0.000031908 -0.000013197 -0.000021159 -0.000009991 -0.000025602 0.000001568 0.000031812 0.000013606 -0.000002284 0.000009467 0.000002681 -0.000004003 0.000005874 0.000007069 0.000002522 0.000009963 -0.000002970 0.000003997 0.000006063 -0.000007374 0.000005201 0.000003792 -0.000001153 -0.000005138 0.000003694 0.000001364 -0.000061565 0.000005145 0.000015576 0.000061421 0.000004329 -0.000015582 0.000078249 -0.000000984 0.000097709 -0.000077879 -0.000011621 -0.000099438 0.000000233 0.000033046 0.000012322 -0.000000878 0.000033036 -0.000012664 0.000001014 -0.000005188 0.000008669 0.000004877 0.000006729 -0.000006658 -0.000002803 -0.000003085 0.000009504 0.000000871 -0.000007457 -0.000008693 -0.000000989 -0.000005105 -0.000008834 -0.000004905 0.000006704 0.000006618 0.000002946 -0.000002932 -0.000009364 -0.000000842 -0.000007600 0.000008647 0.000001802 -0.000003137 0.000000411 -0.000004527 0.000000885 0.000008354 -0.000004397 0.000004883 -0.000004881 -0.000001738 -0.000001564 0.000005264 -0.000001745 -0.000002908 -0.000000369 0.000004519 0.000001170 -0.000008330 0.000004388 0.000004816 0.000005019 0.000001614 -0.000001661 -0.000005167 -0.000008852 -0.000003368 -0.000002730 0.000004598 -0.000005514 0.000005306 0.000008892 -0.000003321 0.000002819 -0.000004658 -0.000005459 -0.000005089 192.17119999999994 AuxInfo=1/0/N:11,12,7,8,9,10,15,16,3,4,5,6,13,14,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:7.2,8.2,13.2,14.2/rA:38CCCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;s1;s2;s13;s14s15;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000287358 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,15,16,3,4,5,6,13,14,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:7.2,8.2,13.2,14.2/rA:38CCCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;s1;s2;s13;s14s15;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4934.inp" -scrdir="/scratch/" chk=000287358-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 000287358 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 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 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000099 0.000024 0.002261 0.000768 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.609904e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.9527258336 204 472 204 59 59 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 38 38 38 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 0 192.17119999999994 AuxInfo=1/0/N:11,12,7,8,9,10,15,16,3,4,5,6,13,14,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:7.2,8.2,13.2,14.2/rA:38CCCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;s1;s2;s13;s14s15;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.811748 0.000000 1.564103 7.525328 0.000000 1.563758 7.528840 2.556921 0.000000 7.525112 1.564104 8.465196 8.036215 0.000000 7.528976 1.563757 8.036602 8.169409 2.556915 0.000000 2.575449 7.552442 1.545923 2.988404 8.544981 7.773868 0.000000 2.574621 7.555803 2.987431 1.545791 8.120076 7.910983 2.556973 0.000000 7.552102 2.575443 8.544840 7.773341 1.545921 2.988400 8.441563 7.659529 0.000000 7.555822 2.574620 8.120318 7.910868 2.987433 1.545790 7.659912 7.437404 2.556978 0.000000 3.013224 8.188968 2.555773 2.556518 8.981530 8.381832 1.548150 1.548533 8.625592 7.999155 0.000000 8.188763 3.013225 8.981544 8.381447 2.555776 2.556521 8.625749 7.998898 1.548152 1.548535 8.796525 0.000000 1.475755 5.335996 2.513347 2.514336 6.083537 6.088312 3.113264 3.113588 6.183691 6.188209 3.712167 6.828337 0.000000 5.335996 1.475755 6.083691 6.088211 2.513338 2.514328 6.183935 6.188193 3.113216 3.113550 6.828482 3.712119 3.860245 0.000000 2.718916 4.092847 3.598941 3.602685 4.885776 4.891407 3.956279 3.959336 5.079762 5.084938 4.597194 5.728885 1.243164 2.617097 0.000000 4.092848 2.718915 4.885871 4.891331 3.598898 3.602690 5.079909 5.084911 3.956167 3.959278 5.728963 4.597093 2.617096 1.243164 1.373939 0.000000 1.110569 7.227529 2.182070 2.182178 7.872304 8.115592 3.514711 3.514281 8.029066 8.267622 3.981819 8.819604 2.098451 5.771564 3.232465 4.554027 0.000000 7.227587 1.110569 7.872592 8.115514 2.182079 2.182179 8.029472 8.267656 3.514713 3.514282 8.819868 3.981833 5.771600 2.098463 4.554037 3.232494 7.531336 0.000000 2.199344 7.293962 1.105841 3.519377 8.358960 7.825948 2.194045 3.996752 8.627067 8.111540 3.518301 9.063442 2.728836 5.902348 3.607134 4.769987 2.537505 7.496681 0.000000 2.175730 8.592805 1.109415 2.803884 9.488132 9.139489 2.183096 3.375453 9.549576 9.203155 2.824932 10.026852 3.440279 7.140351 4.603468 5.926270 2.436077 8.923537 1.784930 0.000000 2.175207 8.595898 2.803198 1.109372 9.102038 9.258008 3.375550 2.182583 8.855967 9.016122 2.824856 9.485271 3.440863 7.144213 4.606340 5.930772 2.436152 9.141551 3.808341 2.592606 0.000000 2.199473 7.300546 3.519698 1.105801 7.602030 8.057590 3.997739 2.193869 7.275505 7.750194 3.518894 8.022243 2.730968 5.910729 3.614032 4.779998 2.538418 7.927142 4.366307 3.809212 1.785319 0.000000 7.293656 2.199344 8.358848 7.825476 1.105840 3.519371 8.627096 8.111223 2.194043 3.996756 9.063323 3.518304 5.902130 2.728842 4.769849 3.607100 7.496296 2.537506 8.250754 9.325627 8.843958 7.303567 0.000000 8.592628 2.175735 9.488198 9.139122 1.109416 2.803871 9.549791 9.202937 2.183100 3.375448 10.026890 2.824939 7.140228 3.440278 5.926197 4.603442 8.923282 2.436101 9.325819 10.523103 10.205042 8.710606 1.784929 0.000000 8.596031 2.175208 9.102455 9.257984 2.803183 1.109373 8.856533 9.016223 3.375543 2.182584 9.485674 2.824863 7.144310 3.440861 5.930841 4.606351 9.141619 2.436165 8.844479 10.205440 10.346246 9.116240 3.808325 2.592581 0.000000 7.300859 2.199474 7.602604 8.057790 3.519694 1.105801 7.276214 7.750494 3.997736 2.193864 8.022819 3.518894 5.910961 2.730977 4.780160 3.614081 7.927401 2.538411 7.304211 8.711181 9.116487 8.094910 4.366306 3.809200 1.785319 0.000000 2.848702 6.604560 2.176424 3.404173 7.658527 6.725825 1.108255 2.842085 7.567632 6.621969 2.182817 7.660356 2.819074 5.296243 3.344941 4.282002 3.864033 7.104719 2.505735 3.092826 4.063147 4.240044 7.833360 8.629773 7.801808 6.201250 0.000000 3.531305 8.304232 2.183485 3.990055 9.399436 8.416931 1.107148 3.517992 9.343531 8.354323 2.193339 9.429008 4.105100 6.988548 4.890984 5.940996 4.342864 8.719606 2.525187 2.508471 4.194871 5.041807 9.530016 10.365167 9.470328 7.806092 1.780253 0.000000 3.530707 8.309690 3.989133 2.183524 8.733788 8.632141 3.517696 1.107202 8.113701 8.004116 2.193280 8.434191 4.105918 6.995248 4.895556 5.948598 4.342835 9.091561 5.040892 4.194828 2.508300 2.525127 8.723696 9.815805 9.724003 8.549241 3.853324 4.360387 0.000000 2.848271 6.608688 3.403775 2.176404 7.157875 6.891369 2.842537 1.108351 6.639062 6.350697 2.183387 6.911063 2.819780 5.301591 3.348990 4.288406 3.863927 7.385506 4.239566 4.063488 3.092541 2.505514 7.232979 8.225520 7.991211 6.776697 2.679104 3.854048 1.780064 0.000000 6.604143 2.848689 7.658274 6.725241 2.176420 3.404173 7.567509 6.621523 1.108254 2.842099 7.660101 2.182820 5.295935 2.819010 4.281812 3.344793 7.104249 3.864019 7.833205 8.629448 7.801184 6.200511 2.505730 3.092825 4.063144 4.240047 6.757377 8.517700 7.047294 5.621353 0.000000 8.303777 3.531299 9.399181 8.416260 2.183481 3.990049 9.343424 8.353810 1.107147 3.517995 9.428724 2.193340 6.988229 4.105055 5.940807 4.890865 8.719076 4.342869 9.529891 10.364818 9.469591 7.805231 2.525181 2.508474 4.194860 5.041802 8.517739 10.284350 8.712399 7.362275 1.780251 0.000000 8.309797 3.530706 8.734138 8.632119 3.989130 2.183524 8.114202 8.004211 3.517698 1.107202 8.434570 2.193279 6.995327 4.105887 5.948667 4.895513 9.091613 4.342837 8.724115 9.816147 9.724009 8.549023 5.040892 4.194815 2.508301 2.525124 7.047839 8.713052 8.537682 6.914820 3.853339 4.360387 0.000000 6.608706 2.848270 7.158068 6.891287 3.403789 2.176402 6.639379 6.350714 2.842555 1.108351 6.911291 2.183390 5.301609 2.819736 4.288439 3.348916 7.385482 3.863920 7.233219 8.225697 7.991144 6.776466 4.239587 4.063494 3.092540 2.505505 5.621723 7.362690 6.914765 5.260755 2.679135 3.854065 1.780061 0.000000 3.432411 9.211805 2.839400 2.840325 9.983872 9.461883 2.181691 2.182249 9.641276 9.099579 1.110424 9.867169 4.444360 7.820206 5.464501 6.677776 4.201910 9.809538 3.844979 2.656719 2.656904 3.845783 10.003411 11.043316 10.566951 9.096076 3.094463 2.499298 2.499665 3.095097 8.649744 10.411637 9.544172 8.011355 0.000000 4.014251 8.406976 3.515145 3.515559 9.213830 8.400947 2.191281 2.191413 8.743567 7.882237 1.107202 8.727548 4.481062 7.140602 5.178812 6.149382 5.033966 9.102284 4.359965 3.838651 3.838332 4.360095 9.417277 10.223306 9.486526 8.014711 2.501589 2.539369 2.538740 2.501891 7.817197 9.560506 8.184268 6.790037 1.780311 0.000000 9.211632 3.432426 9.983949 9.461511 2.839407 2.840334 9.641505 9.099343 2.181691 2.182248 9.867220 1.110424 7.820088 4.444331 6.677718 5.464427 9.809298 4.201946 10.003609 11.043339 10.566559 9.095490 3.844983 2.656731 2.656920 3.845789 8.650074 10.412015 9.543799 8.011146 3.094463 2.499293 2.499655 3.095097 10.944967 9.783144 0.000000 8.406685 4.014246 9.213738 8.400470 3.515146 3.515563 8.743610 7.881878 2.191281 2.191418 8.727435 1.107202 7.140396 4.480996 6.149268 5.178676 9.101940 5.033974 9.417289 10.223157 9.486022 8.014057 4.359964 3.838659 3.838344 4.360095 7.817342 9.560668 8.183782 6.789719 2.501587 2.539371 2.538750 2.501891 9.782976 8.569795 1.780312 0.000000 C16H22 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 0 192.17119999999994 AuxInfo=1/0/N:11,12,7,8,9,10,15,16,3,4,5,6,13,14,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:7.2,8.2,13.2,14.2/rA:38CCCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;s1;s2;s13;s14s15;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0559362 0.1765050 0.1723605 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= 9870 NPrTT= 49230 LenC2= 8545 LenP2D= 27524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.93D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -621.582138220466 -621.678252340517 -0.096114120051 -621.917669925938 -0.239417585422 -621.917280209034 0.000389716905 -621.919387558458 -0.002107349424 -621.922284386325 -0.002896827866 -621.922305429328 -0.000021043004 -621.922482116417 -0.000176687089 -621.922482419946 -0.000000303528 -621.922482482219 -0.000000062274 -621.922482507163 -0.000000024944 -621.922482547712 -0.000000040550 -621.922482547963 -0.000000000251 -621.922482548246 -0.000000000283 -621.922482548247 -0.000000000001 -621.922482548 15 6.182749768736e+02 -3.427470478376e+03 1.194320293121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943055. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.56D-15 1.00D-09 XBig12= 5.83D+02 1.57D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.56D-15 1.00D-09 XBig12= 5.01D+02 4.40D+00. 114 vectors produced by pass 2 Test12= 8.56D-15 1.00D-09 XBig12= 2.07D+00 1.79D-01. 114 vectors produced by pass 3 Test12= 8.56D-15 1.00D-09 XBig12= 3.58D-04 2.28D-03. 50 vectors produced by pass 4 Test12= 8.56D-15 1.00D-09 XBig12= 9.54D-08 5.24D-05. 3 vectors produced by pass 5 Test12= 8.56D-15 1.00D-09 XBig12= 9.38D-12 4.15D-07. 1 vectors produced by pass 6 Test12= 8.56D-15 1.00D-09 XBig12= 1.71D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 510 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.280 -0.002 136.905 10.076 -0.001 136.715 513.194 -0.010 206.996 45.224 -0.002 214.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2153.100S 2018-04-15T12:42:08.000+02:00 -9.92447 -9.92447 -9.91117 -9.91074 -9.90679 -9.90679 -9.89395 -9.89394 -9.89387 -9.89387 -9.88554 -9.88554 -9.88518 -9.88517 -9.88502 -9.88501 -0.75934 -0.75832 -0.70766 -0.68915 -0.67192 -0.66510 -0.66510 -0.63841 -0.57173 -0.55311 -0.54220 -0.54219 -0.52317 -0.49769 -0.48497 -0.42963 -0.42955 -0.41029 -0.40605 -0.39030 -0.39029 -0.38931 -0.38874 -0.33976 -0.33855 -0.33661 -0.33556 -0.32916 -0.32916 -0.32128 -0.31970 -0.29917 -0.29726 -0.28796 -0.28430 -0.27272 -0.27047 -0.26237 -0.26156 -0.25694 -0.25618 -0.19529 -0.19479 -0.03101 -0.03058 0.07882 0.09577 0.09815 0.09975 0.10523 0.10673 0.11121 0.11125 0.11255 0.11266 0.11695 0.12997 0.14215 0.14827 0.15626 0.15888 0.16560 0.16800 0.17006 0.17247 0.18082 0.18618 0.18995 0.19107 0.19124 0.19167 0.19457 0.20045 0.20450 0.20632 0.21320 0.21762 0.21772 0.22061 0.22108 0.22521 0.24195 0.24327 0.24910 0.25911 0.27503 0.28356 0.28384 0.28718 0.29790 0.30504 0.30866 0.30930 0.32182 0.33419 0.33570 0.34164 0.34330 0.34837 0.35986 0.36942 0.37684 0.37824 0.38544 0.39797 0.43547 0.43968 0.44009 0.44103 0.45509 0.45514 0.46380 0.46497 0.48244 0.48499 0.49841 0.50083 0.51561 0.52316 0.53749 0.55891 0.58879 0.60032 0.64747 0.65444 0.66940 0.68901 0.71860 0.73521 0.74188 0.76333 0.77961 0.81121 0.83416 0.85612 0.86840 0.92851 0.94007 0.95870 0.95957 0.97650 0.99022 1.00707 1.01778 1.01922 1.02026 1.03033 1.07202 1.08500 1.10767 1.11139 1.11618 1.11670 1.13966 1.14779 1.14880 1.14929 1.17642 1.18469 1.18917 1.19807 1.21818 1.21830 1.26664 1.27669 1.30890 1.33059 1.40777 1.40999 1.41145 1.43395 1.46013 22.33949 22.50816 22.50818 22.57913 22.60327 22.60329 22.61133 22.63268 22.67155 22.67171 22.67179 22.67566 22.67633 22.68492 22.83489 22.92019 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 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 H H -0.185409 -0.185406 -0.422508 -0.422657 -0.422506 -0.422661 -0.408606 -0.408343 -0.408610 -0.408345 -0.380426 -0.380426 0.138953 0.138951 -0.181411 -0.181401 0.226761 0.226760 0.212354 0.196944 0.197285 0.212000 0.212353 0.196944 0.197285 0.212000 0.221811 0.197608 0.197486 0.221328 0.221813 0.197608 0.197486 0.221329 0.185461 0.201368 0.185461 0.201367 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 C C C C C C C C C C C C C C C C 0.041352 0.041355 -0.013210 -0.013372 -0.013209 -0.013377 0.010813 0.010471 0.010811 0.010470 0.006403 0.006402 0.138953 0.138951 -0.181411 -0.181401 0.00000 7.10848943e-07 1.95530083e-01 -9.38082136e-05 2.70279860e+02 -2.02414517e-03 1.36905147e+02 1.00760597e+01 -6.96091201e-04 1.36714624e+02 -5.1834 -0.0007 -0.0003 0.0006 3.5189 24.0479 27.3403 40.4342 45.6878 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0243 40.3054 42.1141 66.0732 73.7949 137.5740 165.4077 208.2758 213.8244 229.7705 255.3187 315.2974 338.5764 348.7707 376.7252 396.1141 407.2660 456.1494 462.4286 465.3803 487.7578 511.2129 535.8969 542.1129 630.5645 700.5171 762.5004 782.2850 782.2945 793.5849 818.7954 855.1214 857.5204 860.3857 863.6124 864.2645 930.4184 930.4916 933.3944 1003.3774 1003.8707 1040.0063 1040.0392 1048.5532 1053.5021 1085.5113 1085.5259 1095.5977 1106.6402 1106.7606 1121.8031 1146.5164 1146.7076 1217.0070 1224.0473 1231.7331 1247.1090 1247.1718 1265.8696 1272.6329 1274.6813 1274.7746 1299.7149 1322.0041 1325.3826 1325.6054 1339.9388 1339.9958 1345.0457 1346.3499 1347.0604 1349.3369 1353.3907 1364.1707 1456.1826 1456.2445 1460.8990 1461.2185 1463.3952 1463.4643 1470.2088 1470.7085 1476.9056 1477.4550 2160.4080 2289.9976 2954.9042 2954.9461 2961.7710 2961.8414 2973.3518 2973.3568 2977.4422 2977.5311 2978.5217 2978.6032 2982.1421 2982.6608 3027.5846 3027.9566 3033.5334 3033.5854 3040.3849 3040.6254 3045.6311 3045.7525 3051.0409 3051.3918 3.7537 3.4855 3.4470 3.7093 3.5407 5.0091 3.8890 2.4238 2.7809 2.1642 2.4019 2.9919 5.4878 1.7458 1.9438 3.3040 3.1945 3.7597 3.9461 3.0495 3.0507 1.7792 4.9199 5.5891 2.6988 2.7190 3.5445 1.4890 1.4872 3.5506 2.2931 1.4669 1.7084 2.5158 2.4300 2.4856 1.3721 1.3732 2.3726 2.5612 2.4782 1.5727 1.5718 1.7782 1.8015 1.7340 1.7344 1.7848 1.0719 1.0717 1.7622 1.6189 1.6198 1.6559 1.3108 1.4563 1.4041 1.4044 1.2697 1.2411 1.2948 1.2960 1.5449 2.0650 1.3101 1.3452 1.4248 1.4239 1.4025 1.4578 1.4559 1.4265 1.4918 1.7999 1.0833 1.0833 1.0875 1.0900 1.0857 1.0857 1.0805 1.0825 1.0923 1.0927 11.8725 11.9191 1.0775 1.0774 1.0631 1.0632 1.0624 1.0623 1.0618 1.0619 1.0613 1.0613 1.0696 1.0696 1.0959 1.0958 1.0996 1.0996 1.1000 1.0997 1.1019 1.1018 1.1027 1.1027 0.0013 0.0033 0.0036 0.0095 0.0114 0.0559 0.0627 0.0619 0.0749 0.0673 0.0923 0.1752 0.3706 0.1251 0.1625 0.3054 0.3122 0.4609 0.4972 0.3891 0.4276 0.2740 0.8325 0.9678 0.6322 0.7861 1.2142 0.5369 0.5363 1.3175 0.9058 0.6320 0.7402 1.0973 1.0678 1.0939 0.6998 0.7005 1.2179 1.5192 1.4714 1.0022 1.0017 1.1519 1.1780 1.2039 1.2041 1.2622 0.7734 0.7735 1.3066 1.2538 1.2550 1.4450 1.1571 1.3018 1.2866 1.2871 1.1988 1.1843 1.2396 1.2409 1.5376 2.1263 1.3559 1.3927 1.5072 1.5064 1.4949 1.5569 1.5565 1.5303 1.6099 1.9734 1.3534 1.3536 1.3675 1.3712 1.3699 1.3700 1.3760 1.3795 1.4038 1.4053 32.6485 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