Gaussian 09 GINC-KIMIK2068 CBGUSER 000270925 EM64L-G09RevD.01 16-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 224.1765999999999 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s5;s6;s6;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26602.inp" -scrdir="/scratch/" chk=000270925.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270925 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 14 14 14 14 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 14.0030740 14.0030740 14.0030740 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 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 2 2 2 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 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 5 7 4 6 8 6 23 5 24 19 20 21 22 9 11 10 12 13 25 14 26 15 27 16 28 17 29 18 30 17 31 18 32 33 34 1.4305 1.5231 1.4535 1.4305 1.5231 1.4535 1.4886 1.0382 1.4886 1.0382 1.1165 1.1169 1.1165 1.1169 1.4099 1.4081 1.4099 1.4081 1.3963 1.0865 1.3963 1.0865 1.3949 1.0905 1.3949 1.0905 1.3975 1.0896 1.3975 1.0896 1.3988 1.0897 1.3988 1.0897 1.0869 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 5 4 4 6 1 1 6 2 2 5 1 1 1 4 4 19 2 2 2 3 3 21 1 1 9 2 2 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 7 7 6 8 8 6 23 23 5 24 24 4 19 20 19 20 20 3 21 22 21 22 22 9 11 11 10 12 12 13 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 17 31 31 18 32 32 15 33 33 16 34 34 112.9649 112.6984 113.5518 112.9649 112.6984 113.5518 114.5611 106.0947 110.554 114.5611 106.0948 110.554 112.8426 111.9943 106.6825 108.7677 108.091 108.2809 112.8425 111.9943 106.6826 108.7677 108.091 108.2809 117.8815 122.1594 119.7105 117.8815 122.1594 119.7105 119.6623 121.0712 119.2494 119.6622 121.0712 119.2495 119.7687 120.3018 119.9255 119.7687 120.3019 119.9254 120.6747 119.4489 119.8763 120.6747 119.4489 119.8763 120.6465 119.5237 119.8297 120.6466 119.5237 119.8297 119.5357 120.2522 120.2116 119.5357 120.2521 120.2117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 3 3 3 7 7 7 3 3 5 5 6 6 8 8 4 4 4 8 8 8 4 4 6 6 1 1 1 23 23 23 2 2 2 24 24 24 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 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 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 5 5 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 5 5 5 5 5 5 9 9 9 9 11 11 11 11 10 10 10 10 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 17 17 17 17 18 18 18 18 6 23 6 23 4 19 20 4 19 20 9 11 9 11 5 24 5 24 3 21 22 3 21 22 10 12 10 12 2 21 22 2 21 22 1 19 20 1 19 20 13 25 13 25 15 27 15 27 14 26 14 26 16 28 16 28 17 29 17 29 18 30 18 30 17 31 17 31 18 32 18 32 15 33 15 33 16 34 16 34 13 33 13 33 14 34 14 34 26.5748 -95.6762 -103.79 133.959 27.9757 -95.1621 146.5303 157.9085 34.7707 -83.537 174.8107 -10.9387 44.7443 -141.0052 26.5746 -95.6765 -103.7903 133.9586 27.9759 -95.1619 146.5304 157.9087 34.7709 -83.5368 174.8116 -10.938 44.745 -141.0045 -57.0531 67.8605 -174.7831 62.7413 -172.3451 -54.9887 -57.0529 67.8607 -174.7829 62.7416 -172.3448 -54.9884 174.5734 -3.9089 0.177 -178.3054 -174.3465 4.9271 -0.1981 179.0755 174.5735 -3.9086 0.1772 -178.305 -174.3467 4.927 -0.1984 179.0753 0.1408 -179.7677 178.6509 -1.2576 0.1407 -179.7677 178.6507 -1.2577 -0.098 179.898 -179.3743 0.6216 -0.0979 179.898 -179.3743 0.6216 -0.4349 179.8234 179.4732 -0.2685 -0.435 179.8234 179.473 -0.2686 0.4134 -179.8447 -179.5826 0.1593 0.4135 -179.8448 -179.5824 0.1593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 194 204 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 34 34 34 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= 50512 LenC2= 8774 LenP2D= 28802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.19D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00615 0.00646 0.00984 0.01011 0.01179 0.01294 0.01673 0.01882 0.01986 0.01989 0.02043 0.02070 0.02075 0.02100 0.02104 0.02111 0.02113 0.02121 0.02123 0.02130 0.02130 0.02134 0.02140 0.02341 0.02404 0.03291 0.04335 0.05864 0.06717 0.06734 0.08886 0.09452 0.09564 0.09705 0.11440 0.12160 0.15778 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16031 0.16047 0.18075 0.20031 0.21706 0.21977 0.22000 0.22000 0.22106 0.22316 0.22918 0.23395 0.23470 0.24981 0.26456 0.27958 0.29248 0.31196 0.31609 0.31881 0.31917 0.31921 0.32357 0.34755 0.34764 0.34779 0.34849 0.34853 0.34860 0.35091 0.35172 0.35217 0.35295 0.36060 0.37793 0.38011 0.38491 0.41116 0.41259 0.41547 0.41554 0.41640 0.42014 0.44666 0.44875 0.45221 0.45583 0.45844 0.46024 0.46368 0.50254 RFO step: Lambda=-1.92519595D-07. 1 2 3 0.00261394 0.00000194 0.00000000 0.00000675 0.00000670 0.00000670 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.69709 2.85966 2.67959 2.69709 2.85966 2.67959 2.76076 1.94066 2.76076 1.94066 2.09616 2.09080 2.09616 2.09080 2.69555 2.69072 2.69555 2.69072 2.66746 2.06873 2.66746 2.06873 2.66257 2.06587 2.66257 2.06587 2.67027 2.07181 2.67027 2.07181 2.67578 2.07206 2.67578 2.07206 2.06926 2.06926 1.99652 2.05852 2.09736 1.99651 2.05851 2.09736 1.99119 1.95016 2.00024 1.99119 1.95016 2.00024 1.92320 1.91499 1.92840 1.90709 1.89249 1.89723 1.92320 1.91499 1.92840 1.90709 1.89249 1.89723 2.09196 2.11575 2.07484 2.09196 2.11575 2.07484 2.09716 2.10844 2.07748 2.09716 2.10844 2.07748 2.09757 2.06858 2.11702 2.09757 2.06858 2.11702 2.11079 2.07797 2.09442 2.11079 2.07797 2.09442 2.11235 2.07859 2.09224 2.11235 2.07859 2.09224 2.07364 2.10429 2.10525 2.07364 2.10429 2.10525 0.75818 -1.54576 -1.85814 2.12110 0.20061 -1.89995 2.29160 2.80424 0.70368 -1.38795 2.95996 -0.22027 0.37490 -2.80533 0.75818 -1.54576 -1.85813 2.12111 0.20061 -1.89995 2.29160 2.80423 0.70367 -1.38796 2.95995 -0.22028 0.37490 -2.80533 -0.96952 1.13579 -3.08212 1.31002 -2.86785 -0.80257 -0.96952 1.13579 -3.08212 1.31002 -2.86785 -0.80257 3.10745 -0.01873 0.00360 -3.12258 -3.10702 0.03823 -0.00370 3.14155 3.10745 -0.01873 0.00360 -3.12258 -3.10702 0.03823 -0.00370 3.14155 -0.00122 -3.14081 3.12523 -0.01436 -0.00122 -3.14081 3.12523 -0.01436 0.00143 -3.13863 3.13927 -0.00080 0.00143 -3.13863 3.13927 -0.00080 -0.00109 -3.14102 3.13848 -0.00145 -0.00108 -3.14102 3.13848 -0.00145 0.00098 3.14092 3.14104 -0.00221 0.00098 3.14092 3.14104 -0.00221 0.00008 -0.00004 -0.00006 0.00008 -0.00004 -0.00006 -0.00006 -0.00004 -0.00006 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00006 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00009 0.00008 0.00001 -0.00009 0.00008 0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00033 0.00002 0.00015 0.00033 0.00002 0.00015 0.00010 -0.00004 0.00010 -0.00004 -0.00006 -0.00009 -0.00006 -0.00009 0.00001 -0.00006 0.00001 -0.00006 0.00001 0.00006 0.00001 0.00006 0.00011 0.00000 0.00011 0.00000 0.00010 0.00003 0.00010 0.00003 0.00002 0.00003 0.00002 0.00003 0.00004 0.00004 -0.00017 -0.00034 -0.00007 -0.00017 -0.00034 -0.00007 0.00006 -0.00017 -0.00007 0.00006 -0.00017 -0.00007 0.00003 -0.00005 0.00024 -0.00005 -0.00024 0.00007 0.00003 -0.00005 0.00024 -0.00005 -0.00024 0.00007 -0.00018 0.00010 0.00007 -0.00018 0.00010 0.00007 0.00000 -0.00005 0.00004 0.00000 -0.00005 0.00004 -0.00004 -0.00008 0.00013 -0.00004 -0.00008 0.00013 -0.00004 0.00001 0.00004 -0.00004 0.00001 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00007 0.00012 0.00081 0.00101 0.00016 0.00024 0.00004 -0.00084 -0.00076 -0.00097 -0.00019 -0.00020 0.00079 0.00079 -0.00007 0.00012 0.00081 0.00101 0.00016 0.00024 0.00004 -0.00084 -0.00076 -0.00097 -0.00019 -0.00020 0.00079 0.00079 -0.00015 -0.00023 -0.00031 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0.00016 0.00036 0.00013 0.00039 0.00016 0.00036 0.00013 0.00032 -0.00016 -0.00006 0.00032 -0.00016 -0.00006 -0.00007 -0.00010 -0.00007 -0.00010 -0.00004 0.00004 -0.00004 0.00004 0.00002 -0.00004 0.00002 -0.00004 -0.00007 0.00006 -0.00007 0.00006 0.00008 -0.00003 0.00008 -0.00003 0.00011 -0.00001 0.00011 -0.00001 -0.00012 0.00001 -0.00012 0.00001 0.00001 0.00001 -0.00002 -0.00021 0.00000 -0.00002 -0.00021 0.00000 -0.00004 -0.00018 0.00012 -0.00004 -0.00018 0.00012 0.00011 -0.00015 0.00028 -0.00018 -0.00016 0.00009 0.00011 -0.00015 0.00028 -0.00018 -0.00016 0.00009 -0.00043 0.00034 0.00008 -0.00043 0.00034 0.00008 -0.00002 -0.00021 0.00022 -0.00002 -0.00021 0.00022 -0.00008 -0.00011 0.00020 -0.00008 -0.00011 0.00020 -0.00005 0.00007 -0.00002 -0.00005 0.00007 -0.00002 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00083 0.00086 0.00124 0.00127 -0.00118 -0.00093 -0.00113 -0.00167 -0.00142 -0.00162 0.00051 0.00013 0.00095 0.00058 0.00083 0.00086 0.00124 0.00127 -0.00118 -0.00093 -0.00113 -0.00167 -0.00142 -0.00162 0.00051 0.00013 0.00095 0.00058 0.00048 0.00025 0.00017 0.00029 0.00006 -0.00002 0.00048 0.00025 0.00017 0.00029 0.00006 -0.00002 0.00026 0.00062 0.00063 0.00098 -0.00004 -0.00039 -0.00042 -0.00078 0.00026 0.00062 0.00063 0.00098 -0.00004 -0.00039 -0.00042 -0.00078 -0.00028 -0.00008 -0.00064 -0.00044 -0.00028 -0.00008 -0.00064 -0.00044 -0.00013 -0.00002 0.00024 0.00035 -0.00013 -0.00002 0.00024 0.00035 -0.00027 -0.00002 -0.00047 -0.00022 -0.00027 -0.00002 -0.00047 -0.00022 0.00047 0.00023 0.00037 0.00012 0.00047 0.00023 0.00037 0.00012 2.69741 2.85950 2.67953 2.69741 2.85950 2.67953 2.76069 1.94056 2.76069 1.94056 2.09611 2.09084 2.09611 2.09084 2.69557 2.69068 2.69557 2.69068 2.66739 2.06879 2.66739 2.06879 2.66265 2.06585 2.66265 2.06585 2.67038 2.07179 2.67038 2.07179 2.67566 2.07207 2.67566 2.07207 2.06928 2.06928 1.99650 2.05830 2.09736 1.99650 2.05830 2.09736 1.99115 1.94997 2.00036 1.99115 1.94997 2.00036 1.92331 1.91484 1.92868 1.90692 1.89233 1.89733 1.92331 1.91484 1.92868 1.90692 1.89233 1.89733 2.09153 2.11609 2.07492 2.09153 2.11609 2.07492 2.09715 2.10823 2.07770 2.09715 2.10823 2.07770 2.09749 2.06847 2.11722 2.09749 2.06847 2.11722 2.11074 2.07804 2.09440 2.11074 2.07804 2.09440 2.11237 2.07854 2.09228 2.11237 2.07854 2.09228 2.07369 2.10424 2.10525 2.07369 2.10424 2.10525 0.75901 -1.54490 -1.85690 2.12237 0.19944 -1.90088 2.29048 2.80258 0.70226 -1.38957 2.96047 -0.22014 0.37586 -2.80476 0.75901 -1.54490 -1.85689 2.12238 0.19944 -1.90088 2.29048 2.80257 0.70225 -1.38958 2.96046 -0.22015 0.37586 -2.80476 -0.96904 1.13604 -3.08195 1.31032 -2.86778 -0.80259 -0.96904 1.13604 -3.08195 1.31032 -2.86778 -0.80259 3.10772 -0.01811 0.00422 -3.12160 -3.10706 0.03783 -0.00412 3.14077 3.10772 -0.01811 0.00423 -3.12160 -3.10706 0.03784 -0.00412 3.14077 -0.00151 -3.14090 3.12459 -0.01480 -0.00151 -3.14090 3.12459 -0.01480 0.00131 -3.13865 3.13950 -0.00045 0.00131 -3.13865 3.13950 -0.00045 -0.00135 -3.14104 3.13802 -0.00168 -0.00135 -3.14104 3.13802 -0.00168 0.00146 3.14115 3.14140 -0.00209 0.00146 3.14115 3.14140 -0.00209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000022 0.008696 0.002614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.095641e-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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 5 7 4 6 8 6 23 5 24 19 20 21 22 9 11 10 12 13 25 14 26 15 27 16 28 17 29 18 30 17 31 18 32 33 34 1.4272 1.5133 1.418 1.4272 1.5133 1.418 1.4609 1.027 1.4609 1.027 1.1092 1.1064 1.1092 1.1064 1.4264 1.4239 1.4264 1.4239 1.4116 1.0947 1.4116 1.0947 1.409 1.0932 1.409 1.0932 1.413 1.0964 1.413 1.0964 1.416 1.0965 1.416 1.0965 1.095 1.095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 5 4 4 6 1 1 6 2 2 5 1 1 1 4 4 19 2 2 2 3 3 21 1 1 9 2 2 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 7 7 6 8 8 6 23 23 5 24 24 4 19 20 19 20 20 3 21 22 21 22 22 9 11 11 10 12 12 13 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 17 31 31 18 32 32 15 33 33 16 34 34 114.3919 117.9443 120.1698 114.3918 117.9441 120.1698 114.0868 111.7358 114.6053 114.0868 111.7358 114.6053 110.1911 109.721 110.4893 109.2684 108.4317 108.7035 110.1911 109.721 110.4893 109.2684 108.4317 108.7035 119.8605 121.2238 118.8795 119.8606 121.2237 118.8794 120.1587 120.8049 119.0307 120.1587 120.8049 119.0306 120.1819 118.5212 121.2965 120.182 118.5212 121.2965 120.9395 119.0589 120.0015 120.9395 119.0589 120.0015 121.029 119.0947 119.8763 121.029 119.0947 119.8763 118.8111 120.5668 120.622 118.8111 120.5668 120.622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 7 3 3 3 7 7 7 3 3 5 5 6 6 8 8 4 4 4 8 8 8 4 4 6 6 1 1 1 23 23 23 2 2 2 24 24 24 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 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 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 5 5 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 5 5 5 5 5 5 9 9 9 9 11 11 11 11 10 10 10 10 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 17 17 17 17 18 18 18 6 23 6 23 4 19 20 4 19 20 9 11 9 11 5 24 5 24 3 21 22 3 21 22 10 12 10 12 2 21 22 2 21 22 1 19 20 1 19 20 13 25 13 25 15 27 15 27 14 26 14 26 16 28 16 28 17 29 17 29 18 30 18 30 17 31 17 31 18 32 18 32 15 33 15 33 16 34 16 34 13 33 13 33 14 34 14 43.4407 -88.5654 -106.4636 121.5303 11.4944 -108.8592 131.2991 160.6713 40.3177 -79.5239 169.5934 -12.6207 21.4803 -160.7338 43.4407 -88.5655 -106.463 121.5308 11.4944 -108.8591 131.2991 160.6708 40.3172 -79.5245 169.5928 -12.6213 21.4803 -160.7338 -55.5495 65.0762 -176.5923 75.0588 -164.3155 -45.984 -55.5495 65.0763 -176.5923 75.0588 -164.3154 -45.984 178.0439 -1.0731 0.2062 -178.9108 -178.0191 2.1904 -0.212 179.9975 178.0439 -1.0731 0.2062 -178.9108 -178.0191 2.1904 -0.212 179.9975 -0.0702 -179.9553 179.0624 -0.8228 -0.0702 -179.9553 179.0624 -0.8228 0.0822 -179.8304 179.8667 -0.0458 0.0821 -179.8304 179.8667 -0.0458 -0.0622 -179.9673 179.8219 -0.0833 -0.0622 -179.9674 179.8219 -0.0833 0.0563 179.9614 179.9682 -0.1267 0.0563 179.9615 179.9682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1765999999999 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s5;s6;s6;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.971480 0.000000 1.430507 2.509252 0.000000 2.509253 1.430507 2.737948 0.000000 1.523115 2.456166 2.463016 1.488648 0.000000 2.456165 1.523117 1.488647 2.463017 2.718810 0.000000 1.453480 4.149449 2.400752 3.773176 2.490315 3.362978 0.000000 4.149453 1.453482 3.773177 2.400753 3.362983 2.490319 5.109470 0.000000 2.453010 5.061096 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15947 0.83066 0.83825 0.79939 0.95865 0.87183 1.14810 0.15844 0.07632 0.34212 1.15947 0.83066 0.83825 0.79939 0.95865 0.87181 1.14813 0.15844 0.07629 0.34214 1.15950 0.83077 0.84974 0.78818 1.01584 0.99738 0.97904 0.24368 0.26886 0.17344 1.15950 0.83077 0.84974 0.78818 1.01584 0.99736 0.97906 0.24368 0.26884 0.17346 1.17441 0.81415 0.73758 0.67179 0.77395 0.87535 0.93600 0.10392 0.12700 0.22844 1.17441 0.81415 0.73758 0.67179 0.77395 0.87534 0.93601 0.10392 0.12699 0.22845 1.17443 0.81401 0.77033 0.32280 0.82363 0.95289 0.78962 0.03419 -0.14001 0.05715 1.17443 0.81401 0.77033 0.32280 0.82363 0.95289 0.78962 0.03419 -0.14000 0.05714 1.17430 0.81411 0.74898 0.51708 0.87637 0.92382 0.84883 0.09550 0.15031 0.20663 1.17430 0.81411 0.74898 0.51708 0.87637 0.92382 0.84883 0.09550 0.15031 0.20664 1.17432 0.81408 0.75040 0.52901 0.87258 0.93191 0.83631 0.10540 0.18585 0.16494 1.17432 0.81408 0.75040 0.52901 0.87257 0.93192 0.83631 0.10540 0.18586 0.16493 1.17439 0.81411 0.75513 0.51616 0.86345 0.93924 0.81730 0.09593 0.08568 0.17457 1.17439 0.81411 0.75513 0.51616 0.86345 0.93924 0.81730 0.09593 0.08569 0.17456 1.17439 0.81411 0.75636 0.51019 0.86277 0.93941 0.81662 0.08226 0.08983 0.16133 1.17439 0.81411 0.75636 0.51019 0.86277 0.93941 0.81662 0.08225 0.08982 0.16134 1.17436 0.81417 0.75301 0.51418 0.88103 0.91338 0.83620 0.19194 -0.03039 0.21352 1.17436 0.81417 0.75301 0.51418 0.88103 0.91338 0.83620 0.19194 -0.03039 0.21352 0.50879 0.24543 0.51075 0.25400 0.50879 0.24543 0.51075 0.25400 0.50032 0.21126 0.50032 0.21126 0.52130 0.24879 0.52130 0.24879 0.51186 0.21356 0.51186 0.21357 0.51969 0.25444 0.51969 0.25444 0.51946 0.25404 0.51946 0.25404 0.52001 0.24964 0.52001 0.24963 0.0000 0.0000 -0.6472 0.6472 -112.4930 -95.6857 -103.6825 -2.7602 0.0002 -0.0006 -8.5393 8.2680 0.2712 -2.7602 0.0002 -0.0006 0.0017 0.0011 -10.1985 0.0006 0.0048 69.6393 0.0003 -0.0017 7.2895 1.2544 -6298.6050 -797.7073 -741.3485 64.1407 -0.0026 30.3522 0.0007 -0.0012 0.0046 -1082.2233 -1168.2206 -265.8274 -0.0056 0.0020 23.5364 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 0 224.1765999999999 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s5;s6;s6;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.864282 0.000000 1.427240 2.439344 0.000000 2.439343 1.427241 2.621569 0.000000 1.513266 2.423484 2.472018 1.460929 0.000000 2.423483 1.513267 1.460929 2.472018 2.832502 0.000000 1.417978 4.067505 2.438119 3.742834 2.541146 3.394115 0.000000 4.067500 1.417979 3.742833 2.438119 3.394110 2.541146 5.099336 0.000000 2.461593 4.924934 3.743169 4.356513 2.928215 4.553805 1.426422 5.781844 0.000000 4.924928 2.461595 4.356513 3.743168 4.553798 2.928215 5.781841 1.426422 6.565556 0.000000 2.476148 4.862590 2.838338 4.840220 3.835139 3.793013 1.423869 5.885543 2.454371 6.297879 0.000000 4.862584 2.476147 4.840218 2.838336 3.793007 3.835139 5.885542 1.423868 6.297881 2.454371 6.871965 0.000000 3.751850 6.222696 4.894245 5.750586 4.331120 5.702803 2.459737 7.008133 1.411558 7.655725 2.823394 7.541971 0.000000 6.222687 3.751851 5.750586 4.894244 5.702794 4.331120 7.008128 2.459737 7.655722 1.411558 7.541967 2.823394 8.684974 0.000000 3.758600 6.171194 4.245092 6.119728 4.981952 5.117955 2.455568 7.090764 2.821317 7.426870 1.408971 8.021506 2.435185 8.583436 0.000000 6.171186 3.758600 6.119726 4.245089 5.117947 4.981952 7.090761 2.455568 7.426869 2.821317 8.021504 1.408971 8.583437 2.435185 9.096635 0.000000 4.272235 6.770673 5.112036 6.518967 5.199081 5.953342 2.854760 7.599382 2.457675 8.053290 2.459051 8.332743 1.413046 9.120768 1.415961 9.364338 0.000000 6.770664 4.272236 6.518966 5.112033 5.953333 5.199082 7.599377 2.854760 8.053287 2.457675 8.332739 2.459050 9.120768 1.413046 9.364336 1.415961 9.738252 0.000000 2.157133 2.729421 3.129348 2.105765 1.109238 3.170690 2.720687 3.292914 2.784705 4.349550 4.004431 3.552919 4.073717 5.340957 4.978848 4.717578 5.024134 5.510302 0.000000 2.164765 3.355222 3.277481 2.092977 1.106403 3.857430 2.990584 4.293974 3.032076 5.550483 4.364354 4.445627 4.403330 6.643665 5.398327 5.757562 5.431888 6.747400 1.800453 0.000000 2.729419 2.157133 2.105764 3.129348 3.170689 1.109238 3.292920 2.720684 4.349561 2.784699 3.552926 4.004429 5.340972 4.073711 4.717589 4.978845 5.510316 5.024129 3.146516 4.263417 0.000000 3.355221 2.164765 2.092977 3.277481 3.857430 1.106403 4.293978 2.990587 5.550489 3.032084 4.445633 4.364356 6.643674 4.403339 5.757571 5.398331 6.747410 5.431895 4.263418 4.824554 1.800454 0.000000 2.043828 2.831471 1.026953 2.842604 2.942890 2.106727 3.136854 4.220993 4.404305 4.905466 3.491382 5.260076 5.570046 6.310420 4.883284 6.585077 5.783169 7.048597 3.816927 3.521177 2.988949 2.371010 0.000000 2.831470 2.043828 2.842604 1.026953 2.106726 2.942891 4.220991 3.136857 4.905461 4.404310 5.260076 3.491382 6.310415 5.570051 6.585076 4.883285 7.048594 5.783172 2.988949 2.371010 3.816927 3.521177 2.680789 0.000000 2.708630 4.843026 4.114618 4.039179 2.587624 4.813209 2.198291 5.613319 1.094725 6.565240 3.455003 5.891047 2.165799 7.582217 3.915754 7.008880 3.439494 7.792353 2.359599 2.415290 4.707759 5.873251 4.706659 4.591435 0.000000 4.843021 2.708633 4.039181 4.114620 4.813204 2.587626 5.613318 2.198291 6.565242 1.094725 5.891047 3.455003 7.582221 2.165799 7.008882 3.915754 7.792358 3.439494 4.707750 5.873247 2.359591 2.415301 4.591442 4.706666 6.740913 0.000000 2.693052 4.683367 2.469490 4.879673 4.158424 3.397141 2.170025 5.756629 3.438640 6.036979 1.093212 6.895597 3.916510 7.334420 2.186456 8.048153 3.455166 8.256180 4.469301 4.801816 3.265116 3.808058 3.013941 5.202679 4.353187 5.479898 0.000000 4.683364 2.693051 4.879671 2.469487 3.397138 4.158423 5.756630 2.170025 6.036983 3.438640 6.895599 1.093212 7.334425 3.916509 8.048156 2.186455 8.256185 3.455165 3.265114 3.808055 4.469301 4.801815 5.202676 3.013938 5.479900 4.353188 7.013218 0.000000 4.626534 6.984764 5.862714 6.403922 4.954723 6.618437 3.447140 7.677192 2.167445 8.377874 3.919706 8.050688 1.096353 9.319138 3.433000 9.026357 2.178981 9.629232 4.586854 4.871116 6.241736 7.605473 6.524695 6.980267 2.475350 8.400993 5.012774 7.770981 0.000000 6.984755 4.626536 6.403921 5.862714 6.618427 4.954724 7.677186 3.447140 8.377870 2.167445 8.050683 3.919706 9.319136 1.096353 9.026355 3.433000 9.629231 2.178981 6.241720 7.605464 4.586847 4.871126 6.980272 6.524700 8.400988 2.475349 7.770974 5.012774 9.981493 0.000000 4.638447 6.904440 4.879567 6.989733 5.948485 5.703669 3.443321 7.812461 3.917776 8.002502 2.165622 8.840056 3.431822 9.149945 1.096484 9.883049 2.180365 10.037892 5.972384 6.415136 5.270721 6.185526 5.458646 7.421689 5.012233 7.460570 2.510144 8.944234 4.344359 9.489217 0.000000 6.904433 4.638447 6.989730 4.879564 5.703660 5.948485 7.812458 3.443322 8.002500 3.917776 8.840054 2.165622 9.149945 3.431822 9.883049 1.096484 10.037893 2.180365 5.270711 6.185516 5.972382 6.415139 7.421689 5.458646 7.460567 5.012233 8.944230 2.510144 9.489219 4.344359 10.721556 0.000000 5.367195 7.836091 6.180540 7.599414 6.264931 6.995738 3.949767 8.617038 3.450247 9.012921 3.451248 9.333223 2.183912 10.029073 2.187130 10.313567 1.095008 10.648199 6.034343 6.459235 6.494083 7.761336 6.842608 8.138316 4.340959 8.731931 4.362508 9.269800 2.518115 10.488205 2.519933 10.969385 0.000000 7.836081 5.367196 7.599413 6.180538 6.995727 6.264932 8.617031 3.949767 9.012916 3.450247 9.333218 3.451248 10.029071 2.183912 10.313564 2.187130 10.648197 1.095008 6.494067 7.761325 6.034338 6.459242 8.138319 6.842612 8.731925 4.340959 9.269794 4.362508 10.488205 2.518115 10.969383 2.519933 11.520445 0.000000 0.9612754 0.1935257 0.1934243 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 50512 LenC2= 8762 LenP2D= 28681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.31D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -760.717472986253 -760.789085908139 -0.071612921886 -760.936809675800 -0.147723767660 -760.954314499666 -0.017504823866 -760.978011790868 -0.023697291203 -760.978670960474 -0.000659169606 -760.978726945942 -0.000055985467 -760.978730540639 -0.000003594698 -760.978554942842 0.000175597797 -760.978555430999 -0.000000488157 -760.978555371094 0.000000059905 -760.978555558822 -0.000000187728 -760.978555566119 -0.000000007297 -760.978555566327 -0.000000000209 -760.978555566355 -0.000000000028 -760.978555566403 -0.000000000049 -760.978555566 16 7.575449396946e+02 -4.253054340427e+03 1.492870065196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.16476141e-06 -1.56652803e-05 -2.54621548e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 7 7 7 7 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 0.005854847 -0.003544434 0.025736178 -0.005855305 0.003548179 0.025735936 -0.024312741 0.007030785 -0.018003061 0.024313222 -0.007032916 -0.018001380 -0.004038637 -0.014588178 -0.005541216 0.004037682 0.014587088 -0.005543006 -0.009525541 -0.003766147 -0.018193191 0.009525598 0.003765061 -0.018193939 -0.001685906 -0.003670419 0.000136334 0.001686612 0.003668838 0.000135278 -0.005566489 0.008782524 -0.004522002 0.005566163 -0.008783606 -0.004520267 0.002686937 -0.009221121 0.003981269 -0.002686899 0.009220783 0.003979934 0.004024030 0.006416278 0.003944398 -0.004023639 -0.006416197 0.003944964 0.009562130 0.001271006 0.006882147 -0.009561322 -0.001269404 0.006881635 0.001123019 0.002953345 -0.004182625 -0.007168767 0.005072219 0.003092132 -0.001123113 -0.002953787 -0.004182107 0.007168661 -0.005072122 0.003092855 0.000484869 0.005964568 0.005403084 -0.000484736 -0.005963754 0.005403326 -0.002023032 -0.004401256 -0.001937280 0.002023233 0.004401346 -0.001937908 -0.002517652 -0.000737056 -0.002622165 0.002517529 0.000737171 -0.002622096 0.001753594 -0.003879822 0.001317339 -0.001753847 0.003880490 0.001317005 0.001356983 0.003978814 0.001180355 -0.001356856 -0.003978516 0.001180842 0.004837824 0.000018469 0.003328351 -0.004838452 -0.000018227 0.003328882 0.025736178 0.007833379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -760.991346747053 -760.991421358437 -0.000074611384 -760.991420528186 0.000000830252 -760.991480647672 -0.000060119486 -760.991480692502 -0.000000044830 -760.991481040691 -0.000000348189 -760.991481254127 -0.000000213436 -760.991481262735 -0.000000008607 -760.991481263347 -0.000000000612 -760.991481263438 -0.000000000091 -760.991481263430 0.000000000007 -760.991481263 11 7.571087594861e+02 -4.240920476456e+03 1.487036596712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.042866 -14.042865 -14.040089 -14.040074 -9.971239 -9.971227 -9.940993 -9.940993 -9.898663 -9.898662 -9.897064 -9.897063 -9.896479 -9.896479 -9.890371 -9.890371 -9.889760 -9.889760 -0.956644 -0.896485 -0.806851 -0.780661 -0.755951 -0.727608 -0.670712 -0.666315 -0.665306 -0.648377 -0.634465 -0.580492 -0.546865 -0.540168 -0.537108 -0.519376 -0.498889 -0.482702 -0.481358 -0.460027 -0.438706 -0.428991 -0.416163 -0.415287 -0.395823 -0.393360 -0.380334 -0.378177 -0.376695 -0.371871 -0.364033 -0.363996 -0.323340 -0.322333 -0.309880 -0.308344 -0.293087 -0.292060 -0.260808 -0.254218 -0.230280 -0.217016 -0.216579 -0.209895 -0.170302 -0.169897 -0.028970 -0.028332 -0.017469 -0.014462 0.018281 0.068447 0.075960 0.089160 0.093893 0.101504 0.109958 0.113242 0.113290 0.116547 0.121133 0.132618 0.138689 0.141054 0.146327 0.147614 0.151130 0.158166 0.165865 0.173317 0.174769 0.185074 0.203962 0.215194 0.219018 0.219426 0.238750 0.241607 0.251341 0.258454 0.260802 0.275430 0.279311 0.284984 0.291351 0.294901 0.299524 0.304319 0.317592 0.324721 0.335899 0.340663 0.350338 0.359161 0.365373 0.366694 0.369856 0.371202 0.376356 0.377998 0.392873 0.396935 0.400336 0.405990 0.409028 0.413837 0.415483 0.426649 0.429420 0.438909 0.441390 0.449068 0.457945 0.465585 0.481290 0.488357 0.491607 0.506007 0.522944 0.525039 0.535162 0.576289 0.586811 0.587229 0.601874 0.622935 0.628354 0.637168 0.638833 0.641144 0.642351 0.665070 0.666296 0.702441 0.722258 0.727613 0.733423 0.779790 0.784347 0.821041 0.825075 0.876677 0.888579 0.904048 0.915114 0.920409 0.923022 0.949444 0.954496 0.958219 0.972753 1.000360 1.006400 1.014904 1.015949 1.053550 1.060514 1.068318 1.109457 1.110896 1.125692 1.148072 1.165851 1.204099 1.218633 1.237840 1.277454 1.306474 1.327957 1.338593 1.364156 1.455255 1.491407 1.509649 1.550815 1.610474 22.292014 22.299834 22.509306 22.550955 22.563192 22.567453 22.567914 22.569539 22.645200 22.646385 22.689992 22.692718 22.781126 22.781611 31.426920 31.499759 31.544497 31.547430 22.047567 22.047738 22.048292 22.050156 15.957931 15.959228 15.956861 15.956884 15.955965 15.956133 15.956106 15.956223 15.955091 15.955184 15.954932 15.954956 15.956280 15.956312 1.791203 2.031400 1.814252 1.631955 1.548113 1.741802 1.563198 1.665130 1.635242 1.668520 1.733125 1.642066 1.446521 1.438471 1.525293 1.532054 1.346064 1.422553 1.229203 1.388428 1.350479 1.236276 1.488784 1.383942 1.260793 1.202815 1.310428 1.422422 1.338627 1.448416 1.194028 1.200198 1.065271 1.015865 1.400511 1.391512 1.372392 1.372355 1.419059 1.308149 1.768291 1.157515 1.128636 1.833917 1.552760 1.554507 1.353288 1.361428 1.542623 1.543923 1.669527 1.808266 1.740891 1.371969 1.664000 1.161575 1.354681 1.737164 1.825924 1.819299 1.476642 1.619797 1.238169 1.170986 1.310872 1.207181 1.252342 1.448679 1.523542 1.541818 1.415845 1.687542 1.636601 1.693503 1.168208 0.963099 1.468777 1.672366 1.246701 1.660094 1.419182 1.307764 1.383508 1.327984 1.632354 1.450969 2.078849 1.942061 1.637193 1.758139 1.450918 1.369609 1.470966 1.704444 1.388360 2.078309 1.714941 1.648486 1.752994 1.756847 1.601714 1.526930 1.912912 2.111679 1.484399 1.594123 1.806935 1.685766 1.821672 2.295778 2.293233 1.814036 2.244262 1.971603 1.719557 1.814494 1.835949 1.960623 2.064242 2.178128 2.138374 2.139162 2.170859 2.051406 2.069039 2.737866 2.718678 1.959669 3.007322 2.723214 1.884047 2.032188 1.957020 2.427889 2.776109 2.688103 2.482764 2.229055 2.351656 2.469109 2.712573 2.959260 2.610335 2.812146 2.996562 2.956372 2.883358 2.964616 2.982271 2.850168 2.880772 2.950481 2.914291 2.880576 2.949027 2.823062 2.948063 3.007282 2.590320 2.640421 2.668290 2.570607 2.587134 2.541995 2.571703 2.757689 2.728086 2.732097 2.736799 2.725898 3.563413 3.729383 3.059766 3.569854 4.082853 3.861444 57.409780 57.410920 57.395013 57.395674 57.409370 57.407709 57.405978 57.405953 57.391667 57.391686 57.396698 57.396545 57.380973 57.380900 80.076945 80.073849 80.066342 80.061048 7.571087594861D+02 PT2194.700S 2018-03-16T10:59:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N N N N 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 -0.183238 -0.183240 -0.306430 -0.306430 -0.442601 -0.442599 0.400954 0.400953 -0.355920 -0.355919 -0.364799 -0.364798 -0.235952 -0.235951 -0.207252 -0.207252 -0.261412 -0.261412 0.245788 0.235247 0.245788 0.235246 0.288415 0.288415 0.229909 0.229908 0.274577 0.274577 0.225866 0.225866 0.226496 0.226495 0.230353 0.230353 0.00000 -9.97123 -9.94099 -9.94099 -9.89866 -9.89866 -9.89706 -9.89706 -9.89648 -9.89648 -9.89037 -9.89037 -9.88976 -9.88976 -0.95664 -0.89648 -0.80685 -0.78066 -0.75595 -0.72761 -0.67071 -0.66632 -0.66531 -0.64838 -0.63447 -0.58049 -0.54687 -0.54017 -0.53711 -0.51938 -0.49889 -0.48270 -0.48136 -0.46003 -0.43871 -0.42899 -0.41616 -0.41529 -0.39582 -0.39336 -0.38033 -0.37818 -0.37670 -0.37187 -0.36403 -0.36400 -0.32334 -0.32233 -0.30988 -0.30834 -0.29309 -0.29206 -0.26081 -0.25422 -0.23028 -0.21702 -0.21658 -0.20990 -0.17030 -0.16990 -0.02897 -0.02833 -0.01747 -0.01446 0.01828 0.06845 0.07596 0.08916 0.09389 0.10150 0.10996 0.11324 0.11329 0.11655 0.12113 0.13262 0.13869 0.14105 0.14633 0.14761 0.15113 0.15817 0.16586 0.17332 0.17477 0.18507 0.20396 0.21519 0.21902 0.21943 0.23875 0.24161 0.25134 0.25845 0.26080 0.27543 0.27931 0.28498 0.29135 0.29490 0.29952 0.30432 0.31759 0.32472 0.33590 0.34066 0.35034 0.35916 0.36537 0.36669 0.36986 0.37120 0.37636 0.37800 0.39287 0.39694 0.40034 0.40599 0.40903 0.41384 0.41548 0.42665 0.42942 0.43891 0.44139 0.44907 0.45795 0.46559 0.48129 0.48836 0.49161 0.50601 0.52294 0.52504 0.53516 0.57629 0.58681 0.58723 0.60187 0.62294 0.62835 0.63717 0.63883 0.64114 0.64235 0.66507 0.66630 0.70244 0.72226 0.72761 0.73342 0.77979 0.78435 0.82104 0.82507 0.87668 0.88858 0.90405 0.91511 0.92041 0.92302 0.94944 0.95450 0.95822 0.97275 1.00036 1.00640 1.01490 1.01595 1.05355 1.06051 1.06832 1.10946 1.11090 1.12569 1.14807 1.16585 1.20410 1.21863 1.23784 1.27745 1.30647 1.32796 1.33859 1.36416 1.45525 1.49141 1.50965 1.55082 1.61047 22.29201 22.29983 22.50931 22.55096 22.56319 22.56745 22.56791 22.56954 22.64520 22.64639 22.68999 22.69272 22.78113 22.78161 31.42692 31.49976 31.54450 31.54743 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 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0.249504 0.232032 0.249504 0.232033 0.293121 0.293121 0.232244 0.232245 0.263595 0.263595 0.219199 0.219199 0.219315 0.219315 0.224790 0.224790 0.00000 -3.38923462e-07 -4.81927462e-05 -7.50226838e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0001 -1.9069 1.9069 -116.4066 -96.1994 -101.0913 -0.8642 0.0000 -0.0003 -11.8409 8.3664 3.4745 -0.8642 0.0000 -0.0003 0.0024 0.0006 -24.2306 -0.0004 0.0037 60.5577 0.0014 -0.0021 4.0720 -7.7490 -6504.8079 -798.5930 -738.9547 90.9677 -0.0057 -19.4440 0.0014 0.0046 0.0030 -1120.2692 -1189.9240 -260.2971 -0.0043 -0.0009 -20.0610 0 -760.9914813 6.435E-9 4.386E-5 -8.8033825,6.2201787,2.5832038,-0.6425294,0.0000165,-0.0002211 C01 [X(C14H16N4)] -0.0000003 -0.0000482 -0.7502268 @ 0.000049923 -0.000164869 0.000072401 -0.000049921 0.000164885 0.000072340 -0.000084373 0.000116488 -0.000025477 0.000084421 -0.000116481 -0.000025479 -0.000016195 0.000056828 -0.000030528 0.000016191 -0.000056816 -0.000030509 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0.000001594 0.000003673 0.000005405 -0.000001598 0.000003653 224.1765999999999 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s5;s6;s6;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000270925 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1765999999999 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s5;s6;s6;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7240.inp" -scrdir="/scratch/" chk=000270925-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270925 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 14 14 14 14 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 14.0030740 14.0030740 14.0030740 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 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 2 2 2 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 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| 0.000162 0.000041 0.019107 0.007879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.018803e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1235.7836532484 212 496 212 64 64 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 34 34 34 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 0 224.1765999999999 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s5;s6;s6;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.864283 0.000000 1.427241 2.439343 0.000000 2.439343 1.427241 2.621569 0.000000 1.513266 2.423484 2.472017 1.460930 0.000000 2.423484 1.513266 1.460929 2.472018 2.832502 0.000000 1.417978 4.067505 2.438119 3.742834 2.541145 3.394115 0.000000 4.067500 1.417979 3.742833 2.438119 3.394111 2.541145 5.099336 0.000000 2.461593 4.924935 3.743169 4.356513 2.928214 4.553806 1.426423 5.781844 0.000000 4.924928 2.461595 4.356512 3.743168 4.553798 2.928215 5.781841 1.426422 6.565556 0.000000 2.476147 4.862590 2.838339 4.840220 3.835139 3.793014 1.423868 5.885543 2.454371 6.297880 0.000000 4.862585 2.476147 4.840217 2.838336 3.793008 3.835139 5.885542 1.423869 6.297882 2.454371 6.871966 0.000000 3.751849 6.222696 4.894245 5.750587 4.331119 5.702804 2.459737 7.008133 1.411558 7.655725 2.823394 7.541972 0.000000 6.222688 3.751851 5.750585 4.894244 5.702794 4.331120 7.008128 2.459737 7.655723 1.411558 7.541968 2.823394 8.684975 0.000000 3.758600 6.171194 4.245092 6.119728 4.981951 5.117956 2.455568 7.090765 2.821317 7.426870 1.408971 8.021507 2.435185 8.583436 0.000000 6.171186 3.758600 6.119725 4.245088 5.117946 4.981951 7.090761 2.455568 7.426869 2.821317 8.021504 1.408971 8.583437 2.435185 9.096634 0.000000 4.272234 6.770673 5.112035 6.518967 5.199080 5.953343 2.854760 7.599382 2.457674 8.053290 2.459050 8.332743 1.413046 9.120769 1.415961 9.364337 0.000000 6.770665 4.272236 6.518965 5.112034 5.953333 5.199082 7.599377 2.854760 8.053287 2.457675 8.332739 2.459051 9.120768 1.413046 9.364337 1.415962 9.738252 0.000000 2.157132 2.729421 3.129347 2.105765 1.109238 3.170690 2.720687 3.292914 2.784705 4.349550 4.004431 3.552920 4.073717 5.340958 4.978848 4.717578 5.024133 5.510302 0.000000 2.164764 3.355221 3.277480 2.092977 1.106403 3.857429 2.990584 4.293974 3.032076 5.550483 4.364354 4.445627 4.403330 6.643665 5.398327 5.757562 5.431888 6.747400 1.800453 0.000000 2.729419 2.157134 2.105764 3.129348 3.170688 1.109239 3.292920 2.720685 4.349561 2.784699 3.552926 4.004430 5.340971 4.073712 4.717589 4.978846 5.510316 5.024130 3.146516 4.263417 0.000000 3.355221 2.164765 2.092977 3.277481 3.857430 1.106403 4.293977 2.990588 5.550489 3.032085 4.445633 4.364357 6.643674 4.403339 5.757571 5.398332 6.747409 5.431896 4.263418 4.824554 1.800454 0.000000 2.043828 2.831471 1.026953 2.842603 2.942890 2.106727 3.136853 4.220993 4.404304 4.905466 3.491382 5.260076 5.570046 6.310420 4.883284 6.585077 5.783169 7.048598 3.816926 3.521176 2.988948 2.371010 0.000000 2.831471 2.043829 2.842604 1.026953 2.106727 2.942891 4.220991 3.136857 4.905461 4.404310 5.260076 3.491382 6.310415 5.570051 6.585076 4.883285 7.048594 5.783173 2.988949 2.371009 3.816928 3.521178 2.680789 0.000000 2.708630 4.843026 4.114618 4.039179 2.587624 4.813209 2.198292 5.613319 1.094725 6.565240 3.455003 5.891047 2.165799 7.582218 3.915754 7.008879 3.439494 7.792353 2.359598 2.415291 4.707759 5.873251 4.706659 4.591435 0.000000 4.843022 2.708633 4.039181 4.114619 4.813204 2.587626 5.613318 2.198291 6.565242 1.094725 5.891048 3.455003 7.582221 2.165798 7.008883 3.915754 7.792358 3.439494 4.707750 5.873247 2.359592 2.415302 4.591442 4.706666 6.740913 0.000000 2.693052 4.683367 2.469490 4.879674 4.158423 3.397142 2.170024 5.756629 3.438640 6.036980 1.093212 6.895598 3.916510 7.334420 2.186455 8.048153 3.455165 8.256181 4.469301 4.801816 3.265115 3.808058 3.013941 5.202679 4.353188 5.479899 0.000000 4.683364 2.693051 4.879671 2.469487 3.397138 4.158423 5.756630 2.170025 6.036983 3.438640 6.895599 1.093212 7.334425 3.916510 8.048157 2.186455 8.256186 3.455166 3.265115 3.808055 4.469302 4.801816 5.202677 3.013938 5.479901 4.353188 7.013219 0.000000 4.626533 6.984764 5.862714 6.403922 4.954722 6.618436 3.447139 7.677192 2.167444 8.377873 3.919705 8.050688 1.096352 9.319138 3.432999 9.026356 2.178980 9.629231 4.586854 4.871116 6.241735 7.605472 6.524693 6.980266 2.475349 8.400993 5.012773 7.770981 0.000000 6.984755 4.626535 6.403920 5.862713 6.618426 4.954723 7.677186 3.447139 8.377870 2.167444 8.050683 3.919706 9.319136 1.096353 9.026354 3.433001 9.629230 2.178981 6.241720 7.605463 4.586847 4.871126 6.980272 6.524700 8.400988 2.475348 7.770974 5.012774 9.981492 0.000000 4.638447 6.904440 4.879567 6.989733 5.948484 5.703669 3.443321 7.812461 3.917776 8.002501 2.165622 8.840056 3.431822 9.149945 1.096484 9.883049 2.180365 10.037892 5.972383 6.415136 5.270721 6.185525 5.458646 7.421689 5.012233 7.460570 2.510143 8.944234 4.344358 9.489216 0.000000 6.904433 4.638447 6.989730 4.879563 5.703660 5.948484 7.812458 3.443321 8.002500 3.917775 8.840054 2.165622 9.149945 3.431821 9.883049 1.096484 10.037892 2.180365 5.270711 6.185516 5.972382 6.415139 7.421689 5.458646 7.460567 5.012232 8.944230 2.510143 9.489218 4.344359 10.721556 0.000000 5.367195 7.836091 6.180540 7.599415 6.264931 6.995739 3.949768 8.617038 3.450248 9.012921 3.451248 9.333224 2.183913 10.029074 2.187131 10.313567 1.095008 10.648199 6.034343 6.459235 6.494083 7.761336 6.842609 8.138316 4.340959 8.731931 4.362508 9.269801 2.518115 10.488205 2.519934 10.969385 0.000000 7.836081 5.367196 7.599412 6.180537 6.995727 6.264931 8.617031 3.949767 9.012916 3.450247 9.333218 3.451248 10.029070 2.183912 10.313564 2.187131 10.648196 1.095007 6.494067 7.761324 6.034338 6.459243 8.138319 6.842612 8.731924 4.340958 9.269794 4.362508 10.488204 2.518116 10.969382 2.519932 11.520445 0.000000 C14H16N4 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 0 224.1765999999999 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s5;s6;s6;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9612755 0.1935257 0.1934243 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= 50512 LenC2= 8762 LenP2D= 28681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.31D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -760.723807766495 -760.785789042573 -0.061981276078 -760.943924481901 -0.158135439328 -760.960597210827 -0.016672728927 -760.990369791959 -0.029772581132 -760.991348970900 -0.000979178941 -760.991418356063 -0.000069385163 -760.991423224237 -0.000004868174 -760.991478475810 -0.000055251573 -760.991478618262 -0.000000142452 -760.991478873186 -0.000000254923 -760.991479069356 -0.000000196170 -760.991479077892 -0.000000008536 -760.991479077919 -0.000000000027 -760.991479077998 -0.000000000080 -760.991479077986 0.000000000012 -760.991479078 16 7.571087878528e+02 -4.240920567501e+03 1.487036647321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736133. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 3.71D+02 1.04D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 8.05D+01 1.75D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 3.69D-01 7.85D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 1.19D-04 9.25D-04. 66 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 2.92D-08 1.88D-05. 5 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 3.72D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.18D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 482 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.674 -8.666 169.522 -0.001 0.002 133.270 357.723 -27.217 354.595 -0.002 0.006 253.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2251.600S 2018-03-16T11:09:41.000+01:00 -14.04286 -14.04286 -14.04009 -14.04007 -9.97124 -9.97123 -9.94099 -9.94099 -9.89866 -9.89866 -9.89706 -9.89706 -9.89648 -9.89648 -9.89037 -9.89037 -9.88976 -9.88976 -0.95664 -0.89648 -0.80685 -0.78066 -0.75595 -0.72761 -0.67071 -0.66632 -0.66531 -0.64838 -0.63447 -0.58049 -0.54687 -0.54017 -0.53711 -0.51938 -0.49889 -0.48270 -0.48136 -0.46003 -0.43871 -0.42899 -0.41616 -0.41529 -0.39582 -0.39336 -0.38033 -0.37818 -0.37669 -0.37187 -0.36403 -0.36400 -0.32334 -0.32233 -0.30988 -0.30834 -0.29309 -0.29206 -0.26081 -0.25422 -0.23028 -0.21702 -0.21658 -0.20989 -0.17030 -0.16990 -0.02897 -0.02833 -0.01747 -0.01446 0.01828 0.06845 0.07596 0.08916 0.09389 0.10150 0.10996 0.11324 0.11329 0.11655 0.12113 0.13262 0.13869 0.14105 0.14633 0.14761 0.15113 0.15817 0.16586 0.17332 0.17477 0.18507 0.20396 0.21519 0.21902 0.21943 0.23875 0.24161 0.25134 0.25845 0.26080 0.27543 0.27931 0.28499 0.29135 0.29490 0.29953 0.30432 0.31759 0.32472 0.33590 0.34066 0.35034 0.35916 0.36537 0.36669 0.36986 0.37120 0.37635 0.37800 0.39287 0.39694 0.40034 0.40599 0.40903 0.41384 0.41548 0.42665 0.42942 0.43891 0.44139 0.44907 0.45795 0.46559 0.48129 0.48836 0.49161 0.50601 0.52294 0.52504 0.53516 0.57629 0.58681 0.58723 0.60187 0.62294 0.62835 0.63717 0.63883 0.64115 0.64235 0.66507 0.66629 0.70244 0.72226 0.72761 0.73342 0.77979 0.78435 0.82104 0.82508 0.87668 0.88858 0.90405 0.91511 0.92041 0.92302 0.94944 0.95450 0.95822 0.97275 1.00036 1.00640 1.01491 1.01595 1.05355 1.06051 1.06832 1.10946 1.11090 1.12569 1.14807 1.16585 1.20410 1.21863 1.23784 1.27745 1.30647 1.32796 1.33859 1.36416 1.45526 1.49141 1.50965 1.55082 1.61047 22.29201 22.29983 22.50931 22.55096 22.56319 22.56745 22.56792 22.56954 22.64520 22.64639 22.68999 22.69272 22.78113 22.78161 31.42692 31.49976 31.54450 31.54743 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 N N N N 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 -0.189234 -0.189234 -0.317600 -0.317600 -0.410961 -0.410962 0.412691 0.412690 -0.363267 -0.363267 -0.374249 -0.374248 -0.225030 -0.225029 -0.199596 -0.199596 -0.266565 -0.266566 0.249508 0.232036 0.249507 0.232036 0.293120 0.293120 0.232244 0.232244 0.263596 0.263597 0.219199 0.219198 0.219316 0.219316 0.224791 0.224792 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 N N N N C C C C C C C C C C C C C C -0.189234 -0.189234 -0.024479 -0.024480 0.070582 0.070582 0.412691 0.412690 -0.131023 -0.131023 -0.110653 -0.110651 -0.005831 -0.005831 0.019720 0.019720 -0.041773 -0.041774 0.00000 2.04198032e-06 -4.88145994e-05 7.50225885e-01 2.32673789e+02 -8.66552823e+00 1.69521622e+02 -6.68849783e-04 2.28108375e-03 1.33270399e+02 -10.2476 -8.2964 -0.0006 -0.0003 0.0001 12.5642 20.2411 48.8807 53.3737 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0813 48.8701 53.3732 87.5987 138.1215 161.8497 162.2344 210.1885 235.6086 278.1884 333.5438 368.2184 408.7736 410.4395 412.2396 448.7871 486.2694 501.1825 509.8673 527.0621 595.1524 606.7175 613.9853 615.1363 668.0357 679.0723 695.9161 696.8019 752.0041 756.0162 761.5549 766.7069 826.4606 827.8573 890.2226 890.6907 941.4268 958.7656 963.2149 963.7780 978.6148 978.6920 983.6495 984.2302 991.7413 1019.3705 1025.8687 1026.5378 1081.8971 1085.9399 1096.1709 1126.4392 1136.8145 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