Gaussian 09 GINC-KIMIK2030 CBGUSER 000277660 EM64L-G09RevD.01 20-Mar-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 242.20999999999987 0 1 AuxInfo=1/0/N:8,9,10,19,20,15,17,16,18,11,13,12,14,4,5,6,7,2,3,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39NC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s1;s6;s7;s6;s7;s11;s12;s13;s14;s15s17;s16s18;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22354.inp" -scrdir="/scratch/" chk=000277660.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 000277660 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 14 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 R41 1 1 1 2 2 2 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 4 5 10 3 4 6 5 7 8 9 11 13 12 14 21 22 23 24 25 26 27 28 29 15 30 16 31 17 32 18 33 19 34 20 35 19 36 20 37 38 39 1.4067 1.4066 1.4674 1.4376 1.4015 1.4611 1.4016 1.4614 1.478 1.4781 1.4058 1.4066 1.4056 1.4066 1.0989 1.1036 1.0994 1.0992 1.0993 1.1036 1.1045 1.1038 1.1055 1.3971 1.0877 1.3972 1.0878 1.3958 1.0897 1.3957 1.0896 1.398 1.0881 1.398 1.0881 1.3994 1.0885 1.3995 1.0885 1.0869 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 4 2 2 5 1 1 2 1 1 3 2 2 11 3 3 12 4 4 4 21 21 22 5 5 5 24 24 25 1 1 1 27 27 28 6 6 15 7 7 16 6 6 17 7 7 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 20 20 20 5 10 10 4 6 6 5 7 7 2 8 8 3 9 9 11 13 13 12 14 14 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 19 36 36 20 37 37 17 38 38 18 39 39 109.4198 124.9295 125.6259 107.8032 126.0867 126.1064 107.8735 126.0144 126.1087 107.4717 122.8269 129.6946 107.4265 122.9974 129.5648 120.4108 120.1874 119.4018 120.4197 120.154 119.4263 112.2682 110.6339 111.862 106.6612 108.1044 107.0308 111.9333 112.1976 110.6638 108.1765 107.0823 106.5026 110.8253 111.1122 110.7941 107.6424 108.2535 108.0874 120.1308 119.7101 120.1548 120.1176 119.7151 120.1629 120.1298 119.4808 120.3881 120.1166 119.4712 120.4108 120.2671 119.807 119.9256 120.2646 119.8043 119.9308 120.2806 119.8049 119.9144 120.2774 119.8121 119.9104 119.7882 120.1425 120.069 119.7956 120.1424 120.0616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 10 4 4 10 10 4 4 4 5 5 5 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 1 1 1 2 2 2 1 1 1 3 3 3 2 2 13 13 2 2 11 11 3 3 14 14 3 3 12 12 6 6 30 30 7 7 31 31 6 6 32 32 7 7 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 18 18 4 4 4 4 5 5 5 5 10 10 10 10 10 10 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 2 8 2 8 3 9 3 9 27 28 29 27 28 29 5 7 5 7 1 8 1 8 11 13 11 13 1 9 1 9 12 14 12 14 21 22 23 21 22 23 24 25 26 24 25 26 15 30 15 30 17 32 17 32 16 31 16 31 18 33 18 33 19 34 19 34 20 35 20 35 19 36 19 36 20 37 20 37 17 38 17 38 18 39 18 39 15 38 15 38 16 39 16 39 0.6536 -178.4748 178.9245 -0.2039 -0.2958 -179.1815 -178.5518 2.5625 38.6684 158.3023 -81.5242 -143.3379 -23.704 96.4695 0.5724 179.9276 179.9027 -0.7421 -0.7459 178.3023 179.924 -1.0278 129.1778 -50.8895 -51.6114 128.3213 -0.1699 178.6178 -179.5243 -0.7366 127.599 -52.3955 -53.1606 126.8449 49.4767 168.5053 -72.2661 -129.4429 -10.4143 108.8143 -67.6736 54.164 172.9658 113.7056 -124.4569 -5.6551 179.5122 -1.2437 -0.4211 178.823 -179.531 0.883 0.4024 -179.1836 179.5612 -1.199 -0.4443 178.7955 -179.5794 0.8482 0.4261 -179.1463 0.1056 179.901 -179.1351 0.6603 0.113 179.9023 -179.1234 0.6659 -0.0682 -179.9627 179.514 -0.3804 -0.0765 -179.9629 179.4918 -0.3946 0.2315 -179.9829 -179.5637 0.2219 0.2396 -179.9848 -179.5495 0.2262 -0.2503 179.964 179.6441 -0.1417 -0.2578 179.9663 179.6285 -0.1474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 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= 12561 NPrTT= 64023 LenC2= 11442 LenP2D= 37206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.48D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00762 0.00801 0.01011 0.01057 0.01272 0.01280 0.01485 0.01598 0.01609 0.01704 0.01782 0.01797 0.01859 0.02018 0.02022 0.02065 0.02075 0.02077 0.02090 0.02103 0.02104 0.02106 0.02114 0.02115 0.02121 0.02124 0.02125 0.02127 0.02322 0.03917 0.06970 0.07127 0.07223 0.07433 0.07481 0.07499 0.15432 0.15758 0.15993 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16022 0.16039 0.16065 0.16134 0.21980 0.22000 0.22000 0.22004 0.23447 0.23468 0.24780 0.24881 0.24930 0.24940 0.24964 0.24994 0.25120 0.25362 0.27740 0.33073 0.33173 0.33258 0.33286 0.33319 0.33687 0.33765 0.33773 0.33809 0.34160 0.34795 0.34857 0.34917 0.34991 0.35004 0.35033 0.35060 0.35072 0.35161 0.35167 0.35247 0.36075 0.36806 0.36954 0.38920 0.40698 0.41400 0.41563 0.41582 0.41849 0.42968 0.44789 0.44951 0.44958 0.45291 0.45428 0.45614 0.45921 0.45923 0.46229 0.49051 RFO step: Lambda=-2.01924953D-07. 1 2 3 0.00136690 0.00000105 0.00000000 0.00000121 0.00000101 0.00000101 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 R41 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 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 2.65422 2.65609 2.76928 2.75594 2.66142 2.80024 2.66225 2.80188 2.84183 2.84197 2.69134 2.69144 2.69098 2.69101 2.09256 2.08184 2.09563 2.09436 2.09416 2.08128 2.08398 2.08098 2.09259 2.66966 2.07189 2.66974 2.07207 2.66550 2.06939 2.66582 2.06948 2.67207 2.07183 2.67223 2.07181 2.67466 2.07146 2.67452 2.07145 2.07098 2.07100 1.91914 2.17198 2.19019 1.87365 2.21949 2.18815 1.87566 2.21670 2.18849 1.87918 2.12030 2.28082 1.87707 2.12832 2.27403 2.11781 2.10870 2.05665 2.11793 2.10815 2.05710 1.95343 1.91286 1.96954 1.87719 1.87215 1.87466 1.97106 1.95547 1.91013 1.87407 1.87793 1.87089 1.92375 1.91828 1.95030 1.88805 1.89234 1.88965 2.11457 2.07869 2.08950 2.11441 2.07815 2.09020 2.11298 2.07806 2.09213 2.11285 2.07755 2.09277 2.09897 2.08882 2.09532 2.09878 2.08898 2.09535 2.10179 2.08738 2.09401 2.10154 2.08754 2.09409 2.08134 2.10084 2.10099 2.08161 2.10069 2.10087 0.01021 -3.05808 3.08905 0.02076 -0.00531 -3.06264 -3.08334 0.14251 0.69836 2.77781 -1.40706 -2.51570 -0.43624 1.66207 0.00771 3.07864 3.08567 -0.12659 -0.01086 3.04828 -3.09027 -0.03113 2.38964 -0.76010 -0.82646 2.30699 -0.00153 3.04630 -3.07390 -0.02607 2.36207 -0.78402 -0.86223 2.27486 0.81955 2.90064 -1.29431 -2.22989 -0.14880 1.93944 -1.21242 0.90656 2.97927 2.03456 -2.12964 -0.05693 3.12150 -0.05134 -0.01218 3.09816 -3.12874 0.00666 0.00499 3.14038 3.12458 -0.04827 -0.01264 3.09769 -3.13189 0.00458 0.00536 -3.14136 0.00961 3.13805 -3.10054 0.02790 0.00970 3.13804 -3.10041 0.02792 0.00482 3.14158 -3.13052 0.00624 0.00490 -3.14136 -3.13152 0.00540 0.00046 3.13588 -3.12793 0.00749 0.00082 3.13596 -3.12746 0.00767 -0.00759 3.14017 3.13885 0.00343 -0.00804 3.14001 3.13824 0.00311 0.00000 -0.00001 -0.00001 -0.00007 0.00000 0.00002 0.00002 0.00001 -0.00010 -0.00009 0.00000 0.00002 0.00000 0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00006 -0.00006 0.00000 0.00005 -0.00005 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -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 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00008 0.00000 0.00007 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00004 -0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00005 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00009 0.00001 0.00003 -0.00007 -0.00001 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-0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00005 -0.00102 -0.00079 -0.00124 -0.00102 0.00138 0.00122 0.00161 0.00145 -0.00102 -0.00118 -0.00110 -0.00129 -0.00145 -0.00137 0.00057 0.00041 0.00094 0.00078 0.00026 0.00002 -0.00011 -0.00035 0.00072 0.00013 0.00116 0.00057 -0.00118 -0.00100 -0.00104 -0.00086 0.00072 0.00029 0.00055 0.00011 -0.00154 -0.00181 -0.00203 -0.00127 -0.00154 -0.00175 -0.00113 -0.00067 -0.00085 -0.00133 -0.00087 -0.00105 -0.00014 -0.00003 0.00044 0.00055 0.00028 0.00032 -0.00029 -0.00025 -0.00014 -0.00017 0.00028 0.00026 0.00029 0.00033 -0.00013 -0.00010 -0.00025 -0.00029 -0.00037 -0.00041 -0.00022 -0.00031 -0.00020 -0.00029 -0.00004 -0.00005 -0.00008 -0.00009 -0.00009 -0.00010 -0.00012 -0.00013 -0.00009 0.00018 -0.00005 0.00022 0.00000 0.00015 0.00009 0.00024 0.00024 -0.00003 0.00025 -0.00002 0.00015 0.00000 0.00016 0.00001 0.00006 0.00005 -0.00002 -0.00028 0.00002 0.00004 0.00005 0.00002 -0.00035 -0.00030 -0.00002 0.00005 -0.00002 0.00005 0.00000 0.00013 -0.00003 -0.00002 -0.00001 0.00012 0.00000 0.00005 0.00002 0.00005 -0.00004 0.00006 -0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00004 0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00008 0.00006 0.00003 0.00006 0.00018 -0.00020 0.00002 0.00015 -0.00016 0.00000 0.00015 -0.00015 0.00001 0.00000 0.00004 -0.00017 0.00005 0.00011 -0.00010 -0.00001 0.00011 0.00017 0.00002 0.00029 -0.00034 0.00016 -0.00036 0.00024 0.00013 0.00010 0.00017 -0.00043 -0.00026 -0.00006 0.00007 0.00015 -0.00015 0.00003 -0.00004 -0.00007 0.00004 0.00003 -0.00007 0.00005 0.00002 -0.00006 0.00002 0.00004 -0.00007 0.00004 0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00003 0.00006 -0.00003 -0.00002 0.00005 -0.00003 0.00007 -0.00001 -0.00006 0.00006 0.00000 -0.00006 -0.00130 -0.00129 -0.00117 -0.00117 0.00151 0.00094 0.00138 0.00081 -0.00119 -0.00137 -0.00128 -0.00104 -0.00123 -0.00114 0.00034 0.00055 0.00109 0.00130 0.00057 0.00059 -0.00018 -0.00017 -0.00041 -0.00106 0.00049 -0.00016 -0.00111 -0.00049 -0.00133 -0.00071 -0.00038 -0.00087 -0.00013 -0.00061 -0.00133 -0.00163 -0.00188 -0.00134 -0.00164 -0.00189 -0.00094 -0.00044 -0.00062 -0.00164 -0.00114 -0.00132 -0.00006 0.00006 0.00057 0.00069 0.00027 0.00031 -0.00036 -0.00032 -0.00008 -0.00009 0.00040 0.00038 0.00029 0.00033 -0.00018 -0.00014 -0.00035 -0.00036 -0.00048 -0.00048 -0.00031 -0.00037 -0.00030 -0.00035 -0.00008 -0.00007 -0.00012 -0.00011 -0.00012 -0.00011 -0.00016 -0.00015 -0.00009 0.00022 -0.00009 0.00022 0.00000 0.00019 0.00006 0.00024 0.00030 -0.00001 0.00030 -0.00002 0.00021 0.00002 0.00020 0.00002 2.65429 2.65614 2.76925 2.75566 2.66144 2.80029 2.66230 2.80190 2.84148 2.84167 2.69132 2.69149 2.69096 2.69106 2.09256 2.08197 2.09560 2.09434 2.09415 2.08140 2.08398 2.08103 2.09261 2.66972 2.07186 2.66980 2.07203 2.66551 2.06937 2.66583 2.06945 2.67207 2.07184 2.67222 2.07183 2.67470 2.07147 2.67456 2.07146 2.07096 2.07098 1.91906 2.17204 2.19021 1.87371 2.21967 2.18796 1.87569 2.21685 2.18833 1.87918 2.12046 2.28067 1.87708 2.12832 2.27407 2.11764 2.10875 2.05676 2.11783 2.10813 2.05721 1.95360 1.91288 1.96983 1.87685 1.87232 1.87430 1.97130 1.95560 1.91023 1.87425 1.87750 1.87064 1.92369 1.91836 1.95044 1.88789 1.89237 1.88960 2.11451 2.07873 2.08953 2.11434 2.07820 2.09023 2.11292 2.07808 2.09217 2.11278 2.07759 2.09281 2.09895 2.08886 2.09530 2.09877 2.08902 2.09531 2.10176 2.08744 2.09398 2.10153 2.08759 2.09405 2.08141 2.10083 2.10093 2.08167 2.10069 2.10081 0.00891 -3.05937 3.08788 0.01959 -0.00380 -3.06170 -3.08196 0.14332 0.69717 2.77644 -1.40834 -2.51674 -0.43747 1.66093 0.00805 3.07919 3.08677 -0.12528 -0.01029 3.04887 -3.09045 -0.03130 2.38924 -0.76116 -0.82597 2.30683 -0.00265 3.04581 -3.07524 -0.02678 2.36170 -0.78489 -0.86236 2.27425 0.81822 2.89901 -1.29618 -2.23123 -0.15044 1.93755 -1.21336 0.90612 2.97866 2.03292 -2.13079 -0.05825 3.12144 -0.05128 -0.01161 3.09885 -3.12846 0.00697 0.00463 3.14006 3.12450 -0.04837 -0.01224 3.09807 -3.13160 0.00491 0.00517 -3.14150 0.00926 3.13770 -3.10102 0.02742 0.00939 3.13767 -3.10071 0.02757 0.00475 3.14151 -3.13064 0.00613 0.00478 -3.14147 -3.13168 0.00525 0.00037 3.13611 -3.12802 0.00771 0.00083 3.13615 -3.12740 0.00792 -0.00729 3.14016 3.13915 0.00341 -0.00783 3.14003 3.13844 0.00312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000018 0.007793 0.001367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.072021e-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 R41 1 1 1 2 2 2 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 4 5 10 3 4 6 5 7 8 9 11 13 12 14 21 22 23 24 25 26 27 28 29 15 30 16 31 17 32 18 33 19 34 20 35 19 36 20 37 38 39 1.4046 1.4055 1.4654 1.4584 1.4084 1.4818 1.4088 1.4827 1.5038 1.5039 1.4242 1.4242 1.424 1.424 1.1073 1.1017 1.109 1.1083 1.1082 1.1014 1.1028 1.1012 1.1074 1.4127 1.0964 1.4128 1.0965 1.4105 1.0951 1.4107 1.0951 1.414 1.0964 1.4141 1.0964 1.4154 1.0962 1.4153 1.0962 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 4 4 5 3 3 4 2 2 5 1 1 2 1 1 3 2 2 11 3 3 12 4 4 4 21 21 22 5 5 5 24 24 25 1 1 1 27 27 28 6 6 15 7 7 16 6 6 17 7 7 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 20 20 20 5 10 10 4 6 6 5 7 7 2 8 8 3 9 9 11 13 13 12 14 14 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 19 36 36 20 37 37 17 38 38 18 39 39 109.9588 124.4454 125.4884 107.3523 127.1676 125.3718 107.4675 127.0074 125.3913 107.6693 121.4844 130.6812 107.5483 121.9436 130.2922 121.3417 120.8195 117.8372 121.3485 120.7878 117.8632 111.9231 109.5989 112.8463 107.5551 107.2665 107.4102 112.9335 112.04 109.4425 107.3766 107.5975 107.1944 110.2227 109.9095 111.7438 108.1772 108.4231 108.2687 121.1561 119.1004 119.7194 121.1466 119.0695 119.7598 121.065 119.0638 119.8702 121.0574 119.0348 119.9071 120.262 119.6804 120.0532 120.2515 119.6897 120.0545 120.4235 119.598 119.978 120.4096 119.6074 119.9824 119.252 120.3694 120.3776 119.2672 120.3609 120.3709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 10 10 4 4 10 10 4 4 4 5 5 5 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 1 1 1 2 2 2 1 1 1 3 3 3 2 2 13 13 2 2 11 11 3 3 14 14 3 3 12 12 6 6 30 30 7 7 31 31 6 6 32 32 7 7 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 18 4 4 4 4 5 5 5 5 10 10 10 10 10 10 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 2 8 2 8 3 9 3 9 27 28 29 27 28 29 5 7 5 7 1 8 1 8 11 13 11 13 1 9 1 9 12 14 12 14 21 22 23 21 22 23 24 25 26 24 25 26 15 30 15 30 17 32 17 32 16 31 16 31 18 33 18 33 19 34 19 34 20 35 20 35 19 36 19 36 20 37 20 37 17 38 17 38 18 39 18 39 15 38 15 38 16 39 16 0.585 -175.2149 176.9894 1.1895 -0.3041 -175.4766 -176.6623 8.1652 40.0128 159.1567 -80.6187 -144.1388 -24.9949 95.2297 0.442 176.3931 176.7961 -7.2528 -0.6223 174.6535 -177.0593 -1.7836 136.9163 -43.5505 -47.3525 132.1807 -0.0878 174.5401 -176.1218 -1.4939 135.3368 -44.9211 -49.4023 130.3399 46.9566 166.1943 -74.1582 -127.7634 -8.5257 111.1218 -69.4668 51.9419 170.6998 116.5717 -122.0197 -3.2618 178.8487 -2.9417 -0.698 177.5116 -179.2633 0.3814 0.2858 179.9305 179.0253 -2.7659 -0.7241 177.4847 -179.4439 0.2624 0.307 -179.9867 0.5506 179.7973 -177.648 1.5986 0.556 179.7963 -177.6407 1.5996 0.2763 179.9992 -179.3656 0.3573 0.2808 -179.9867 -179.4229 0.3095 0.0264 179.6728 -179.2174 0.429 0.0472 179.6772 -179.1903 0.4397 -0.435 179.9187 179.8431 0.1968 -0.4607 179.9094 179.8079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.20999999999987 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8.613273 9.106515 5.290752 5.919070 4.144073 8.624860 7.607789 7.966437 8.234409 2.500197 4.978400 5.012163 9.394028 0.000000 6.856328 4.698132 5.279462 5.846468 6.585771 3.455670 5.035610 6.350200 7.819635 8.207956 3.913754 5.629837 2.172212 4.773498 3.436614 5.970340 1.096169 5.160758 2.180667 5.759175 6.946287 5.644690 7.138388 8.283280 8.650432 7.722146 8.584139 8.939116 8.378160 5.009582 6.131727 2.497329 4.705046 4.347183 6.696410 0.000000 6.844531 5.283906 4.698574 6.582929 5.837687 5.051537 3.455585 7.823672 6.323546 8.227184 5.672506 3.913916 4.772641 2.172462 6.022287 3.436792 5.173690 1.096163 5.798015 2.180642 8.679523 7.767112 8.228927 7.176136 6.829885 5.624752 8.724145 8.355726 8.888022 6.182552 5.009827 4.679207 2.498286 6.761143 4.347272 5.375299 0.000000 7.623349 5.439823 6.430841 6.354934 7.678324 3.958098 6.474452 6.433560 9.067627 8.890069 3.445712 7.439524 3.446190 5.939529 2.183421 7.887699 2.184745 6.482953 1.095917 7.458218 7.186180 5.515419 6.931925 9.681561 9.692853 9.112291 8.961261 9.717257 9.190330 4.347888 8.028591 4.348248 5.400375 2.517142 8.768403 2.517297 6.406489 0.000000 7.623916 6.427281 5.440286 7.674924 6.357363 6.469783 3.957663 9.067331 6.427965 8.909061 7.457115 3.445672 5.909799 3.446131 7.905471 2.183409 6.457449 2.184610 7.457195 1.095924 9.718764 9.124300 9.647093 7.007715 7.103524 5.492054 9.648979 8.888513 9.392976 8.060342 4.348361 5.345588 4.348631 8.798715 2.517103 6.362810 2.517183 8.074350 0.000000 0.3640227 0.3479596 0.1919682 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= 233 233 233 233 233 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 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= 12561 NPrTT= 64023 LenC2= 11392 LenP2D= 36921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.06D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 233 233 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -788.746113189093 -788.854431703449 -0.108318514356 -789.024061217589 -0.169629514140 -788.481005761364 0.543055456225 -789.028337692857 -0.547331931493 -789.092133802601 -0.063796109744 -789.092416673828 -0.000282871227 -789.092452938036 -0.000036264208 -789.092456928991 -0.000003990955 -789.092550786533 -0.000093857542 -789.092551758451 -0.000000971918 -789.092551493363 0.000000265088 -789.092551849494 -0.000000356131 -789.092551853712 -0.000000004218 -789.092551854995 -0.000000001283 -789.092551855106 -0.000000000111 -789.092551855092 0.000000000014 -789.092551855 17 7.856922465811e+02 -4.758308656164e+03 1.720726477778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12329637e-02 -1.26310039e+00 -3.88032162e-03 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 7 6 6 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 0.000886559 -0.000912659 -0.002433106 0.000206141 -0.007649213 -0.002325236 -0.000135469 -0.007780484 0.002778131 0.010999058 0.003860289 -0.001317276 -0.010560215 0.004007808 0.001353185 0.003243564 -0.007537828 0.001432848 -0.002977633 -0.007401513 -0.001631074 -0.010871810 -0.001379870 0.000977430 0.011110397 -0.000812124 -0.000490874 -0.001057218 -0.000246067 0.001051982 -0.003189540 -0.001943499 -0.002868953 0.003167444 -0.001838743 0.002978222 0.003775948 0.001937883 0.004409235 -0.003676180 0.001751929 -0.004381193 -0.007386756 0.000398130 -0.007689613 0.007226033 0.000452521 0.007923538 0.001753175 0.006993656 0.007212908 -0.001578488 0.007115323 -0.007195279 -0.006001955 0.008267475 -0.000154768 0.005855058 0.008387494 0.000189830 -0.001252353 -0.005141422 0.002742455 0.001877087 0.000373203 -0.000435732 -0.002992608 -0.004115374 -0.004767855 0.002624191 -0.004473988 0.004248390 0.001953934 -0.004903586 -0.003311865 -0.002151360 0.000263939 0.000083659 0.000099237 0.001487770 0.000392711 -0.000504152 0.002705092 0.000369610 -0.000197863 -0.001791151 0.000822083 0.000552791 -0.003771426 -0.003887210 -0.000629508 -0.003818539 0.003845963 0.001859338 -0.000787939 0.002723365 -0.001885309 -0.000853707 -0.002800374 -0.003786244 0.000708584 -0.004275568 0.003681982 0.000761730 0.004350014 0.000265013 0.003787833 0.003709702 -0.000230933 0.003792306 -0.003710046 -0.003708661 0.005036417 -0.000378957 0.003637306 0.005069749 0.000459718 0.011110397 0.004164764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.099408247545 -789.099428356499 -0.000020108955 -789.099428194686 0.000000161813 -789.099428462205 -0.000000267519 -789.099428470382 -0.000000008177 -789.099428476301 -0.000000005919 -789.099428476425 -0.000000000124 -789.099428476454 -0.000000000029 -789.099428476426 0.000000000028 -789.099428476 9 7.848773180137e+02 -4.722657851487e+03 1.703323122632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -14.039689 -9.939038 -9.921828 -9.921223 -9.904956 -9.904717 -9.895534 -9.895494 -9.895263 -9.894903 -9.893833 -9.893450 -9.893405 -9.893045 -9.892211 -9.891855 -9.889184 -9.888781 -9.886357 -9.886157 -0.895096 -0.769253 -0.762174 -0.731058 -0.707551 -0.673642 -0.666861 -0.661855 -0.659830 -0.652806 -0.613480 -0.580723 -0.543480 -0.535590 -0.529793 -0.529162 -0.493527 -0.478203 -0.445509 -0.443492 -0.431534 -0.419950 -0.405508 -0.395466 -0.388796 -0.387791 -0.377735 -0.371494 -0.367552 -0.367183 -0.359567 -0.358637 -0.355035 -0.351252 -0.342929 -0.331532 -0.326210 -0.315421 -0.309113 -0.303011 -0.292703 -0.288899 -0.284933 -0.283120 -0.229678 -0.220628 -0.214829 -0.210189 -0.175882 -0.163291 -0.034316 -0.028939 -0.028663 -0.019804 0.012009 0.059464 0.073402 0.085479 0.092186 0.104571 0.107293 0.110974 0.115406 0.121136 0.125556 0.127802 0.141083 0.141729 0.144547 0.150793 0.151891 0.154735 0.156063 0.161508 0.163743 0.166120 0.175413 0.177880 0.182364 0.196956 0.209069 0.214974 0.219163 0.225825 0.229460 0.231892 0.234367 0.238997 0.243184 0.254411 0.266281 0.274115 0.280204 0.287692 0.289845 0.293202 0.296716 0.305098 0.307475 0.316355 0.323620 0.333072 0.334730 0.337819 0.347871 0.352993 0.358589 0.366996 0.369872 0.376053 0.379713 0.380642 0.383909 0.389100 0.391904 0.397919 0.403554 0.405209 0.410089 0.419138 0.423821 0.435159 0.437456 0.451328 0.453919 0.461334 0.466452 0.478882 0.493199 0.493781 0.502464 0.512125 0.525967 0.527514 0.547180 0.554422 0.561315 0.570513 0.573214 0.600481 0.606443 0.611637 0.622183 0.635438 0.642232 0.653646 0.661923 0.677624 0.680572 0.691088 0.696489 0.708310 0.710631 0.753329 0.770438 0.797619 0.849074 0.855206 0.861973 0.877238 0.914578 0.922202 0.940029 0.941682 0.947311 0.951502 0.965686 0.988624 0.997270 1.010331 1.024634 1.042072 1.073058 1.081117 1.093253 1.100622 1.109839 1.117677 1.123788 1.133237 1.158647 1.169196 1.182869 1.189635 1.196577 1.203701 1.224453 1.232161 1.257133 1.285503 1.303209 1.328907 1.350132 1.359218 1.398718 1.479285 1.517182 1.518044 22.315879 22.436828 22.487691 22.543587 22.558920 22.567634 22.569505 22.606803 22.615291 22.632843 22.647130 22.690559 22.693860 22.695013 22.707086 22.748979 22.793589 22.796885 22.836296 31.518370 22.045677 15.957310 15.955711 15.955584 15.954150 15.954155 15.955864 15.955883 15.955804 15.955791 15.955950 15.955918 15.956039 15.956046 15.954423 15.954420 15.954188 15.954171 15.953300 15.952583 1.816816 1.491614 1.489788 1.549967 1.501440 1.561682 1.611560 1.564999 1.611148 1.417957 1.669544 1.598569 1.546543 1.444176 1.459813 1.498758 1.365915 1.327257 1.229336 1.081558 1.302900 1.003272 1.314186 1.392070 1.367241 1.323495 1.231412 1.104850 1.079005 1.020379 1.184042 1.237886 1.256670 1.168273 1.438877 1.340492 1.189836 1.069088 1.158262 1.122195 1.435249 1.453630 1.399837 1.366325 1.270850 1.164562 1.143936 1.159999 1.406634 1.301800 1.424744 1.362234 1.467798 1.410393 1.627601 1.668977 1.136003 1.432735 1.048533 1.276997 1.447700 1.171318 1.360940 1.158769 1.071341 1.230724 1.116067 1.108809 1.061394 1.147000 1.131799 1.099712 1.141920 1.022756 1.226140 1.275276 1.222352 1.314758 1.198779 1.309904 1.097111 1.247523 1.482837 1.502490 1.421371 1.237749 0.924264 1.122291 1.333188 1.221074 1.432534 1.425054 1.337851 1.559979 1.570678 1.919444 1.700254 1.319020 1.502923 1.360492 1.417197 1.599351 1.698536 1.686767 1.912336 1.847787 1.526806 1.674794 1.873143 2.008550 1.775633 1.752794 1.522663 1.663939 2.166010 1.424290 1.607716 1.604845 2.022639 1.739441 1.673846 1.621103 1.750175 2.268573 2.018733 2.303177 2.354636 1.771873 2.234904 2.167220 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15919 0.83105 0.82682 0.70483 0.99129 0.96329 1.12942 0.11272 0.06232 0.41007 1.17425 0.81383 0.73617 0.49448 0.89060 0.89665 0.84667 -0.09401 -0.08351 0.25912 1.17425 0.81383 0.73601 0.49497 0.89015 0.89619 0.84721 -0.09141 -0.08435 0.26344 1.17432 0.81403 0.74824 0.35399 0.83720 0.87994 0.85712 -0.07548 -0.00615 0.23119 1.17433 0.81403 0.74853 0.35132 0.83926 0.87726 0.85618 -0.06950 -0.00605 0.22924 1.17437 0.81378 0.75072 0.49251 0.85105 0.88198 0.86223 0.02848 -0.05014 -0.10281 1.17437 0.81378 0.75054 0.49362 0.84735 0.88311 0.86448 0.03759 -0.05292 -0.10870 1.17416 0.81431 0.72032 0.72369 0.88846 0.93260 0.92012 0.18670 0.24290 0.21199 1.17416 0.81431 0.72016 0.72115 0.88682 0.93397 0.92011 0.18734 0.25339 0.20541 1.17422 0.81440 0.73377 0.71446 0.96966 0.77476 0.95661 0.20091 0.08558 0.22213 1.17439 0.81397 0.74964 0.56438 0.85236 0.89114 0.86819 0.13889 0.17061 0.20167 1.17439 0.81397 0.74964 0.56400 0.84878 0.89240 0.87028 0.14326 0.17229 0.19962 1.17439 0.81394 0.75219 0.56367 0.86556 0.87671 0.86646 0.17878 0.08879 0.22325 1.17439 0.81394 0.75225 0.56374 0.86077 0.87810 0.86931 0.18149 0.08669 0.22419 1.17441 0.81414 0.75324 0.52679 0.85966 0.87731 0.86800 0.19369 0.03143 0.14659 1.17441 0.81414 0.75330 0.52657 0.85514 0.87877 0.87090 0.19601 0.02895 0.14600 1.17442 0.81413 0.75412 0.52540 0.84855 0.89063 0.86524 0.07937 0.14856 0.13413 1.17442 0.81413 0.75424 0.52480 0.84449 0.89217 0.86760 0.08634 0.14553 0.12908 1.17441 0.81417 0.75289 0.53912 0.85807 0.89071 0.85546 0.15631 0.14543 0.06894 1.17441 0.81417 0.75297 0.53908 0.85397 0.89247 0.85768 0.16065 0.14509 0.06469 0.50966 0.26235 0.50777 0.21879 0.50844 0.26472 0.50868 0.26449 0.50893 0.26547 0.50806 0.21668 0.51172 0.24686 0.51224 0.24333 0.51032 0.25206 0.51732 0.23993 0.51712 0.23869 0.51596 0.23071 0.51591 0.23095 0.51694 0.26259 0.51692 0.26238 0.51662 0.26062 0.51659 0.26057 0.51648 0.25914 0.51646 0.25905 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 N C C 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 -0.191019 0.065736 0.059694 0.185606 0.185394 0.297825 0.296799 -0.815265 -0.816822 -0.646486 -0.425232 -0.428625 -0.403732 -0.404859 -0.245270 -0.244195 -0.234542 -0.232794 -0.255517 -0.255189 0.227993 0.273439 0.226838 0.226826 0.225598 0.275254 0.241420 0.244427 0.237629 0.242749 0.244197 0.253323 0.253145 0.220475 0.220706 0.222756 0.222837 0.224384 0.224495 0.00000 1.10739613e-02 -1.34242120e+00 1.87409824e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0281 -3.4121 0.0048 3.4122 -114.1550 -96.2635 -116.3865 0.0135 6.3268 0.1279 -5.2200 12.6715 -7.4515 0.0135 6.3268 0.1279 -0.3351 -37.7032 0.5563 0.7678 16.4281 -0.6348 -0.0655 8.1892 -0.0542 -2.2059 -3766.1868 -3259.0500 -514.5626 -7.7425 -129.4954 -0.7565 -10.8956 -241.7948 -14.9684 -1093.0586 -674.4145 -679.8022 0.3624 -104.9318 3.2195 0 -789.0994285 3.852E-9 3.538E-5 -3.8809589,9.4209629,-5.5400039,0.0100717,4.7037945,0.0951037 C01 [X(C19H19N1)] 0.011074 -1.3424212 0.0018741 @ -0.000002153 -0.000038504 0.000023084 0.000106252 -0.000003905 0.000032308 -0.000124702 0.000013724 -0.000008428 -0.000085997 -0.000032578 -0.000024021 0.000098181 -0.000014267 -0.000037252 -0.000015768 0.000037898 -0.000049871 0.000018935 0.000021866 0.000059133 0.000181514 -0.000001924 -0.000026899 -0.000165102 -0.000028132 -0.000039821 -0.000018126 0.000029560 0.000052462 -0.000002751 -0.000038098 0.000014621 0.000007062 -0.000037791 -0.000011176 -0.000005947 0.000020180 0.000026664 -0.000000490 0.000018911 -0.000029052 -0.000009734 0.000000875 0.000013835 0.000010082 0.000001362 -0.000014524 0.000019866 -0.000011816 0.000022453 -0.000021734 -0.000013752 -0.000018124 0.000004054 -0.000007154 -0.000014512 0.000000531 -0.000009089 0.000015292 -0.000013857 -0.000000946 0.000010409 -0.000038560 0.000017726 0.000023778 -0.000037228 0.000031197 -0.000003874 0.000031228 0.000026727 0.000008532 0.000012422 0.000003232 -0.000011907 0.000039874 0.000014874 -0.000008642 -0.000001083 0.000003812 0.000001036 0.000006917 -0.000014596 -0.000019484 0.000014410 -0.000010857 0.000002196 -0.000012864 -0.000003500 0.000010379 0.000008189 0.000002822 -0.000006527 -0.000001252 -0.000000870 0.000006527 -0.000001096 0.000002479 -0.000004008 -0.000003925 0.000007694 -0.000003768 0.000003132 0.000006882 0.000005042 -0.000001142 0.000003151 0.000013530 0.000001363 0.000003770 -0.000011831 -0.000002764 -0.000000592 0.000014594 0.000002266 -0.000000373 -0.000012153 242.20999999999987 AuxInfo=1/0/N:8,9,10,19,20,15,17,16,18,11,13,12,14,4,5,6,7,2,3,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39NC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s1;s6;s7;s6;s7;s11;s12;s13;s14;s15s17;s16s18;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000277660 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.20999999999987 0 1 AuxInfo=1/0/N:8,9,10,19,20,15,17,16,18,11,13,12,14,4,5,6,7,2,3,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39NC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s1;s6;s7;s6;s7;s11;s12;s13;s14;s15s17;s16s18;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22894.inp" -scrdir="/scratch/" chk=000277660-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 000277660 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 14 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000238 0.000070 0.091132 0.021850 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.053099e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1445.3579541382 238 556 238 70 70 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 0 242.20999999999987 AuxInfo=1/0/N:8,9,10,19,20,15,17,16,18,11,13,12,14,4,5,6,7,2,3,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39NC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s1;s6;s7;s6;s7;s11;s12;s13;s14;s15s17;s16s18;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270916 0.000000 2.270315 1.458382 0.000000 1.404554 1.408361 2.309873 0.000000 1.405543 2.311931 1.408802 2.301318 0.000000 3.705440 1.481824 2.633228 2.568164 3.752053 0.000000 3.705710 2.632176 1.482692 3.750156 2.569554 3.249531 0.000000 2.537826 2.646913 3.791054 1.503832 3.727492 3.247348 5.194549 0.000000 2.544416 3.791521 2.643245 3.730499 1.503908 5.193763 3.240801 5.063886 0.000000 1.465438 3.685182 3.690011 2.539428 2.552366 5.056909 5.068212 3.019852 3.058159 0.000000 4.480463 2.533686 3.811550 3.183453 4.787251 1.424198 4.454394 3.347595 6.240463 5.682848 0.000000 4.491430 3.803723 2.534364 4.784712 3.196617 4.439984 1.424005 6.237782 3.364101 5.694052 5.744351 0.000000 4.703589 2.527218 3.217192 3.723255 4.487837 1.424247 3.336135 4.429063 5.809589 6.080540 2.439508 4.227001 0.000000 4.693448 3.221763 2.527386 4.485226 3.714874 3.351165 1.424021 5.812802 4.405742 6.095226 4.262246 2.439482 3.378206 0.000000 5.864585 3.831897 5.031090 4.546129 6.117858 2.471039 5.435880 4.546635 7.560597 7.059895 1.412725 6.650974 2.820661 5.027459 0.000000 5.873324 5.023933 3.832617 6.114959 4.556413 5.422296 2.470792 7.558266 4.557707 7.074774 6.654816 1.412768 4.988757 2.820746 7.384728 0.000000 6.035226 3.824876 4.592730 4.938440 5.883192 2.468060 4.558055 5.394282 7.205183 7.383163 2.817610 5.388570 1.410523 4.295059 2.441018 5.920074 0.000000 6.027840 4.594613 3.825378 5.880327 4.933297 4.566864 2.467918 7.207708 5.374493 7.400945 5.420772 2.817778 4.284703 1.410693 5.956743 2.441214 4.936008 0.000000 6.533598 4.343913 5.356364 5.281140 6.587510 2.862181 5.486743 5.450526 7.986947 7.816077 2.451240 6.507770 2.452501 5.048654 1.413998 7.071316 1.415370 5.747906 0.000000 6.534059 5.353052 4.344368 6.584264 5.283403 5.482666 2.861739 7.986749 5.444669 7.833665 6.524939 2.451219 5.020495 2.452413 7.088435 1.414080 5.725066 1.415294 6.739476 0.000000 2.799487 3.402752 4.372166 2.175130 4.080597 4.085701 5.810004 1.107337 5.277459 2.860696 4.324511 6.682012 5.094909 6.604605 5.442465 8.050917 6.075099 7.983107 6.230718 8.632017 0.000000 3.423765 2.795953 4.160184 2.141635 4.424356 2.855361 5.420847 1.101661 5.857779 4.082736 2.713388 6.508478 3.936038 5.883644 3.709983 7.752653 4.681661 7.231028 4.594831 8.074938 1.782067 0.000000 2.988097 3.332885 4.410004 2.187761 4.235207 3.915012 5.801299 1.108960 5.461768 3.208952 3.710115 6.932419 5.226497 6.288713 4.888829 8.231731 6.120939 7.694367 5.987287 8.572124 1.784646 1.781724 0.000000 2.964730 4.422291 3.358888 4.221634 2.188378 5.822909 3.966846 5.432583 1.108289 3.146856 6.941575 3.804244 6.331322 5.260052 8.248166 4.983851 7.738537 6.168706 8.604301 6.060080 5.426466 6.252235 5.920364 0.000000 2.839174 4.365126 3.375474 4.103837 2.177294 5.792855 4.027988 5.309906 1.108184 3.008058 6.667112 4.297919 6.581425 4.998754 8.031703 5.397917 7.956815 5.973790 8.607832 6.151277 5.546456 6.204741 5.491127 1.786050 0.000000 3.432172 4.154756 2.782446 4.427060 2.139490 5.410944 2.830986 5.859658 1.101367 4.131693 6.521219 2.684837 5.848473 3.914861 7.760549 3.683518 7.199463 4.659591 8.063394 4.570384 6.172399 6.546449 6.286918 1.783081 1.778394 0.000000 2.116821 4.055490 4.345217 2.748049 3.374859 5.291458 5.768021 2.759405 3.986531 1.102795 5.646887 6.559096 6.466020 6.633594 7.001143 7.927637 7.676990 7.988686 7.917081 8.567158 2.638058 3.859434 2.587766 4.195257 3.758371 5.028284 0.000000 2.111694 4.359723 4.034377 3.405564 2.700066 5.804981 5.247834 4.060221 2.636701 1.101208 6.484637 5.734383 6.793889 6.292207 7.886635 7.050380 8.141343 7.511887 8.629711 7.849410 3.959358 5.122207 4.144200 2.679042 2.290541 3.717707 1.785078 0.000000 2.139174 4.167793 4.217298 3.023352 3.134834 5.462635 5.577804 3.285428 3.581945 1.107353 6.168629 6.039504 6.340359 6.723982 7.483549 7.438768 7.626078 8.003375 8.136216 8.322993 2.761116 4.270176 3.671643 3.342635 3.721630 4.651051 1.792834 1.789806 0.000000 4.253583 2.746047 4.029610 2.995916 4.761637 2.179281 4.863840 2.951556 6.178302 5.300565 1.096399 6.222580 3.433974 4.706177 2.175692 7.209775 3.913495 5.945317 3.441647 7.099259 4.020502 2.484346 2.998097 6.926247 6.431409 6.566002 5.081236 6.085150 5.895225 0.000000 4.273158 4.017451 2.745949 4.758529 3.018284 4.841147 2.178846 6.172428 2.991775 5.306477 6.210331 1.096492 4.664679 3.433728 7.191721 2.176243 5.903626 3.913752 7.068971 3.442029 6.440022 6.533461 6.931444 3.122820 4.040275 2.456826 6.275551 5.313200 5.489215 6.653149 0.000000 4.655648 2.733671 2.976970 3.940120 4.213569 2.177838 2.882413 4.847346 5.385325 6.024211 3.432810 3.458272 1.095074 3.220052 3.915715 4.208994 2.174241 4.007198 3.442686 4.453157 5.368022 4.521420 5.739448 5.793686 6.280038 5.333851 6.582278 6.652602 6.193939 4.340242 3.801127 0.000000 4.636484 2.987536 2.732823 4.210501 3.924018 2.915198 2.177355 5.390504 4.813496 6.037610 3.514155 3.432546 3.242028 1.095120 4.271648 3.915852 4.042361 2.174829 4.506635 3.442928 6.303174 5.390784 5.737342 5.749912 5.258769 4.504386 6.403012 6.321587 6.752984 3.857857 4.339500 3.441843 0.000000 6.587058 4.707375 5.946227 5.249843 6.954375 3.458865 6.397785 5.034750 8.393592 7.685264 2.175242 7.662223 3.916972 5.905828 1.096364 8.383066 3.437489 6.807865 2.180402 8.011781 5.943289 4.168812 5.179038 9.115650 8.769990 8.632628 7.485517 8.522298 8.147734 2.499288 8.221890 5.012038 5.046541 0.000000 6.600801 5.936805 4.708194 6.951499 5.264671 6.378543 3.458694 8.389794 5.056878 7.699719 7.659028 2.175374 5.859931 3.917048 8.373774 1.096356 6.760520 3.437617 7.983550 2.180483 8.787751 8.613274 9.106515 5.290753 5.919070 4.144073 8.624861 7.607790 7.966438 8.234410 2.500197 4.978400 5.012164 9.394028 0.000000 6.856329 4.698132 5.279462 5.846469 6.585772 3.455671 5.035611 6.350200 7.819636 8.207956 3.913755 5.629838 2.172212 4.773498 3.436614 5.970341 1.096169 5.160759 2.180668 5.759175 6.946288 5.644690 7.138388 8.283280 8.650432 7.722146 8.584139 8.939117 8.378161 5.009583 6.131727 2.497330 4.705046 4.347183 6.696411 0.000000 6.844530 5.283907 4.698574 6.582929 5.837687 5.051537 3.455585 7.823672 6.323546 8.227184 5.672506 3.913916 4.772641 2.172461 6.022287 3.436791 5.173690 1.096162 5.798015 2.180642 8.679523 7.767112 8.228927 7.176135 6.829885 5.624753 8.724145 8.355726 8.888021 6.182552 5.009827 4.679207 2.498286 6.761143 4.347272 5.375300 0.000000 7.623349 5.439823 6.430841 6.354934 7.678324 3.958098 6.474453 6.433560 9.067627 8.890069 3.445712 7.439524 3.446190 5.939529 2.183421 7.887700 2.184744 6.482953 1.095918 7.458218 7.186180 5.515419 6.931925 9.681560 9.692853 9.112291 8.961261 9.717257 9.190330 4.347888 8.028591 4.348248 5.400375 2.517142 8.768403 2.517296 6.406489 0.000000 7.623916 6.427282 5.440287 7.674924 6.357363 6.469783 3.957663 9.067332 6.427965 8.909061 7.457115 3.445672 5.909799 3.446131 7.905472 2.183409 6.457449 2.184610 7.457196 1.095925 9.718764 9.124300 9.647094 7.007715 7.103524 5.492055 9.648980 8.888513 9.392977 8.060343 4.348361 5.345588 4.348632 8.798715 2.517103 6.362810 2.517184 8.074351 0.000000 C19H19N 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 0 242.20999999999987 AuxInfo=1/0/N:8,9,10,19,20,15,17,16,18,11,13,12,14,4,5,6,7,2,3,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39NC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s4;s5;s1;s6;s7;s6;s7;s11;s12;s13;s14;s15s17;s16s18;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3640227 0.3479596 0.1919682 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= 12561 NPrTT= 64023 LenC2= 11392 LenP2D= 36921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.06D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 233 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -788.778694281073 -788.880535957380 -0.101841676308 -789.039270785544 -0.158734828164 -788.563632722042 0.475638063503 -789.043535630838 -0.479902908796 -789.098987819170 -0.055452188332 -789.099272385891 -0.000284566720 -789.099308377718 -0.000035991828 -789.099311211155 -0.000002833436 -789.099412802527 -0.000101591372 -789.099413541439 -0.000000738913 -789.099413362320 0.000000179119 -789.099413605292 -0.000000242972 -789.099413607484 -0.000000002192 -789.099413607787 -0.000000000303 -789.099413607940 -0.000000000153 -789.099413607980 -0.000000000040 -789.099413608 17 7.848774995595e+02 -4.722658187829e+03 1.703323320524e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296764. 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= 28441 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= 1.18D-14 1.00D-09 XBig12= 5.68D+02 1.18D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.15D+02 1.69D+00. 117 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 7.51D-01 9.30D-02. 117 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.84D-04 1.52D-03. 70 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 7.55D-08 3.11D-05. 9 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 8.39D-12 2.02D-07. 1 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.98D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 548 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.393 1.933 266.148 -23.255 2.308 135.587 421.105 5.762 495.935 -77.665 5.819 265.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3755.500S 2018-03-20T10:44:24.000+01:00 -14.03968 -9.93904 -9.92182 -9.92122 -9.90496 -9.90471 -9.89552 -9.89549 -9.89528 -9.89490 -9.89383 -9.89344 -9.89341 -9.89303 -9.89223 -9.89185 -9.88919 -9.88877 -9.88634 -9.88614 -0.89510 -0.76926 -0.76218 -0.73106 -0.70755 -0.67364 -0.66686 -0.66185 -0.65983 -0.65280 -0.61348 -0.58072 -0.54348 -0.53559 -0.52979 -0.52916 -0.49353 -0.47821 -0.44551 -0.44350 -0.43153 -0.41995 -0.40551 -0.39546 -0.38879 -0.38779 -0.37773 -0.37149 -0.36755 -0.36718 -0.35956 -0.35864 -0.35503 -0.35125 -0.34292 -0.33153 -0.32621 -0.31541 -0.30911 -0.30300 -0.29270 -0.28890 -0.28493 -0.28312 -0.22967 -0.22062 -0.21483 -0.21019 -0.17588 -0.16329 -0.03432 -0.02894 -0.02867 -0.01980 0.01201 0.05947 0.07340 0.08548 0.09218 0.10458 0.10730 0.11096 0.11542 0.12114 0.12555 0.12781 0.14107 0.14172 0.14454 0.15079 0.15189 0.15474 0.15606 0.16151 0.16374 0.16612 0.17541 0.17788 0.18238 0.19695 0.20916 0.21496 0.21915 0.22582 0.22944 0.23191 0.23433 0.23899 0.24318 0.25441 0.26629 0.27411 0.28023 0.28767 0.28987 0.29322 0.29673 0.30516 0.30748 0.31638 0.32368 0.33307 0.33474 0.33784 0.34787 0.35299 0.35861 0.36702 0.36987 0.37607 0.37971 0.38063 0.38394 0.38911 0.39193 0.39794 0.40360 0.40529 0.41007 0.41911 0.42391 0.43519 0.43746 0.45135 0.45394 0.46135 0.46645 0.47882 0.49320 0.49377 0.50247 0.51213 0.52600 0.52754 0.54721 0.55448 0.56133 0.57052 0.57326 0.60050 0.60645 0.61165 0.62220 0.63545 0.64226 0.65365 0.66196 0.67758 0.68060 0.69110 0.69649 0.70828 0.71061 0.75332 0.77037 0.79765 0.84907 0.85521 0.86197 0.87723 0.91459 0.92223 0.94004 0.94168 0.94731 0.95153 0.96567 0.98865 0.99728 1.01033 1.02463 1.04208 1.07305 1.08112 1.09325 1.10064 1.10985 1.11768 1.12379 1.13325 1.15865 1.16918 1.18287 1.18962 1.19656 1.20369 1.22446 1.23217 1.25731 1.28552 1.30322 1.32886 1.35013 1.35923 1.39872 1.47924 1.51719 1.51804 22.31588 22.43683 22.48770 22.54359 22.55893 22.56763 22.56951 22.60680 22.61529 22.63285 22.64713 22.69055 22.69387 22.69502 22.70708 22.74899 22.79359 22.79689 22.83631 31.51837 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 N C C 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 -0.191086 0.065539 0.059879 0.185776 0.185505 0.297815 0.296907 -0.815267 -0.816756 -0.646477 -0.425172 -0.428789 -0.403826 -0.405077 -0.245305 -0.244090 -0.234555 -0.232824 -0.255511 -0.255208 0.227999 0.273439 0.226853 0.226780 0.225545 0.275260 0.241418 0.244402 0.237626 0.242762 0.244265 0.253330 0.253117 0.220486 0.220684 0.222772 0.222875 0.224385 0.224522 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 20 N C C C C C C C C C C C C C C C C C C C -0.191086 0.065539 0.059879 0.185776 0.185505 0.297815 0.296907 -0.086976 -0.089172 0.076970 -0.182410 -0.184524 -0.150496 -0.151960 -0.024820 -0.023405 -0.011782 -0.009949 -0.031126 -0.030686 0.00000 8.76809455e-02 1.33915929e+00 1.08639137e-02 2.42393030e+02 1.93345704e+00 2.66148378e+02 -2.32545495e+01 2.30797790e+00 1.35587244e+02 -8.2572 -4.1096 -0.0006 -0.0006 -0.0003 10.7843 45.6729 51.0428 51.7262 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 45.6720 50.9425 51.7122 57.6708 79.5988 80.9988 105.5051 136.6292 164.9477 182.1668 208.9469 213.4114 243.0084 252.4737 274.2710 307.3970 317.9471 343.7436 385.6555 400.6464 409.2081 411.2911 504.5856 507.1283 568.6558 613.3677 614.4374 619.0098 636.9959 645.9046 651.2718 703.2461 705.9855 707.6588 761.9920 771.1297 789.9102 831.0545 854.1922 856.0941 919.4461 921.0770 971.8809 975.1384 977.9074 982.2031 988.4518 988.6303 991.5567 992.7246 1020.2989 1028.9762 1035.6380 1041.8518 1044.8240 1075.7654 1081.2802 1112.7291 1132.8132 1136.7616 1169.7429 1170.0262 1187.0940 1189.6287 1192.2512 1285.0214 1309.2439 1314.2410 1367.7440 1368.1198 1381.1263 1396.5410 1401.0198 1403.2653 1415.4340 1430.3642 1436.9788 1447.5602 1464.3553 1469.5595 1473.4619 1476.5257 1480.3695 1483.8982 1489.2607 1495.3952 1554.5162 1566.6924 1578.8829 1586.7035 1612.4899 1615.0887 2956.2550 2957.7956 2976.5448 3021.3634 3024.0032 3067.3032 3094.6647 3097.7602 3110.3198 3116.6050 3116.8813 3124.8086 3125.2046 3138.2803 3138.4147 3148.3409 3148.7233 3161.9240 3162.3025 3.1416 3.2976 1.6208 2.2191 3.2632 3.5191 3.4387 2.3709 1.1886 1.2577 3.0789 3.8581 4.1389 4.2106 2.7711 3.0633 3.1948 3.6889 4.7609 4.5671 2.9058 2.8841 3.4363 3.6713 4.3909 5.6604 5.8072 3.5309 5.1628 5.7001 5.9234 5.7118 1.6818 1.7448 1.9847 2.2434 3.0394 4.1648 1.2499 1.2413 1.4187 1.4501 2.2491 1.4700 1.5825 2.3210 2.7925 3.4198 1.3774 1.6601 2.1165 2.0656 1.4185 1.7714 1.4571 1.6596 1.6070 1.3785 2.6781 1.9152 1.0524 1.0529 1.1168 1.2078 4.2521 3.8468 1.4225 1.4035 4.9810 5.6890 3.4601 3.2095 1.5615 1.3633 2.3388 2.2961 2.2516 1.2081 1.1667 1.2948 1.1571 1.0885 1.4444 2.0180 1.5656 1.1311 5.5630 5.8825 5.9662 6.8887 6.2901 6.2952 1.0409 1.0403 1.0413 1.0980 1.0963 1.0933 1.0946 1.0937 1.0998 1.0843 1.0844 1.0873 1.0873 1.0929 1.0929 1.0958 1.0958 1.1011 1.1011 0.0039 0.0050 0.0026 0.0043 0.0122 0.0136 0.0226 0.0261 0.0191 0.0246 0.0792 0.1035 0.1440 0.1581 0.1228 0.1705 0.1903 0.2568 0.4172 0.4319 0.2867 0.2874 0.5155 0.5563 0.8366 1.2547 1.2917 0.7971 1.2343 1.4011 1.4803 1.6643 0.4939 0.5148 0.6790 0.7860 1.1174 1.6948 0.5373 0.5360 0.7066 0.7248 1.2517 0.8235 0.8917 1.3193 1.6075 1.9693 0.7979 0.9639 1.2981 1.2886 0.8964 1.1328 0.9372 1.1316 1.1070 1.0056 2.0249 1.4581 0.8484 0.8493 0.9272 1.0071 3.5611 3.7426 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