Gaussian 09 GINC-KIMIK2031 CBGUSER 000249642 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 250.19399999999985 0 1 AuxInfo=1/0/N:14,17,12,13,15,16,8,9,10,11,18,19,6,7,20,5,1,3,2,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2/rA:35N2NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;;;;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s1s6;s3s7;s2s4s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4177.inp" -scrdir="/scratch/" chk=000249642.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 000249642 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 14 14 14 14 14 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 14.0030740 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 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 2 2 2 2 2 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 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 19 2 18 20 33 4 19 20 20 34 35 8 9 18 10 11 19 12 21 13 22 15 23 16 24 14 25 14 26 27 17 28 17 29 30 31 32 1.375 1.3056 1.4485 1.036 1.3777 1.3065 1.3387 1.3921 1.0109 1.0125 1.4065 1.4041 1.4778 1.4067 1.4044 1.4783 1.3961 1.0886 1.3976 1.0903 1.3961 1.0887 1.3975 1.0904 1.3995 1.0891 1.3979 1.0892 1.0886 1.3994 1.0887 1.398 1.0886 1.0881 1.1005 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 20 4 3 20 20 34 8 8 9 10 10 11 6 6 12 6 6 13 7 7 15 7 7 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16 1 1 6 3 3 7 2 2 4 1 2 2 2 3 4 5 5 5 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 19 19 19 20 20 20 18 20 33 33 19 20 34 35 35 9 18 18 11 19 19 12 21 21 13 22 22 15 23 23 16 24 24 14 25 25 14 26 26 13 27 27 17 28 28 17 29 29 16 30 30 6 31 31 7 32 32 4 5 5 119.1411 114.8242 120.3237 114.1844 115.3629 116.7513 119.9676 117.7105 116.2755 119.7664 118.5429 121.6873 119.5758 118.5865 121.8352 119.909 120.2772 119.8124 119.934 119.8977 120.1682 120.0399 120.1269 119.8322 120.0612 119.6785 120.2602 120.2382 119.8368 119.925 120.235 119.7717 119.9933 119.9171 120.0018 120.081 120.2141 119.8534 119.9325 120.2143 119.7995 119.9862 119.8944 120.0152 120.0904 118.8942 125.9415 115.1605 119.0837 125.363 115.5522 113.1357 117.1519 129.2345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 2 2 1 1 33 33 19 4 4 3 3 34 34 35 35 9 9 18 18 8 8 18 18 8 8 9 9 11 11 19 19 10 10 19 19 10 10 11 11 6 6 21 21 6 6 22 22 7 7 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 28 28 11 11 29 29 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 2 2 18 18 20 20 20 20 4 19 19 20 20 20 20 20 20 8 8 8 8 9 9 9 9 18 18 18 18 10 10 10 10 11 11 11 11 19 19 19 19 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 33 6 31 4 5 4 5 20 7 32 2 5 2 4 2 4 12 21 12 21 13 22 13 22 1 31 1 31 15 23 15 23 16 24 16 24 3 32 3 32 14 25 14 25 14 26 14 26 17 28 17 28 17 29 17 29 13 27 13 27 12 27 12 27 16 30 16 30 15 30 15 30 167.8173 25.3043 175.5425 -3.7062 -144.1003 43.0917 0.7397 -172.0683 171.0132 178.1386 -2.2567 -176.3457 -4.6147 -20.0553 168.4925 -171.705 16.8428 -0.1511 -179.714 -179.4829 0.9541 0.0195 179.9297 179.3297 -0.7601 -152.1927 27.1353 28.4889 -152.1831 0.1718 179.8055 179.6083 -0.758 -0.0179 -179.895 -179.4354 0.6874 154.8196 -24.8231 -25.7573 154.6 0.2049 -179.7799 179.7699 -0.2149 0.059 -179.9538 -179.851 0.1363 -0.2307 179.7786 -179.8655 0.1438 -0.078 179.9546 179.7984 -0.1689 -0.1266 179.8792 179.8582 -0.136 -0.0059 179.9883 -179.9932 0.001 0.1345 -179.8663 -179.8748 0.1244 0.0202 -179.979 179.9875 -0.0116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 8457 LenP2D= 26891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.01D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00615 0.01033 0.01150 0.01252 0.01595 0.01611 0.01683 0.01719 0.01724 0.01739 0.01844 0.01947 0.02028 0.02030 0.02068 0.02072 0.02079 0.02080 0.02102 0.02102 0.02106 0.02110 0.02113 0.02113 0.02119 0.02122 0.02122 0.02126 0.02648 0.02969 0.03226 0.04040 0.13384 0.15550 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16018 0.16098 0.21659 0.21935 0.22000 0.22000 0.22003 0.22007 0.22116 0.23350 0.23472 0.24391 0.24979 0.25025 0.25068 0.25482 0.25910 0.27906 0.33507 0.33657 0.33887 0.34771 0.34789 0.34808 0.34911 0.34922 0.34961 0.34969 0.34972 0.34975 0.35019 0.35271 0.37782 0.41318 0.41398 0.41602 0.41635 0.41985 0.43050 0.45007 0.45034 0.45354 0.45414 0.45812 0.45909 0.45940 0.46175 0.46442 0.46854 0.48711 0.52142 0.59705 0.65602 0.66720 RFO step: Lambda=-5.03978169D-08. 1 2 0.00035324 0.00000015 0.00000010 0.00000010 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 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 2.59208 2.49699 2.63661 1.94548 2.67402 2.49546 2.53872 2.57785 1.92193 1.92622 2.69063 2.69426 2.76944 2.69161 2.69518 2.77104 2.66587 2.07398 2.65980 2.06846 2.66637 2.07378 2.66012 2.06880 2.67229 2.07033 2.67961 2.07089 2.07022 2.67282 2.07087 2.67991 2.07147 2.07071 2.09303 2.08733 2.06428 2.09725 2.16249 2.02344 1.98327 1.93122 2.09425 2.02008 2.16886 2.07244 2.07445 2.13629 2.06963 2.07617 2.13738 2.10685 2.08509 2.09124 2.10093 2.07388 2.10838 2.10847 2.08107 2.09364 2.10299 2.06878 2.11141 2.09620 2.09173 2.09525 2.10237 2.09038 2.09044 2.08758 2.09812 2.09748 2.09616 2.09226 2.09476 2.10202 2.09133 2.08984 2.08710 2.09814 2.09794 2.12826 2.11711 2.03781 2.13369 2.09285 2.05665 2.00992 2.05655 2.21671 -3.14086 0.00059 -3.14158 -0.00002 -3.14155 -0.00064 0.00017 3.14108 -3.13894 -3.14018 0.00105 -3.14039 0.00196 0.00110 -3.14127 3.14120 -0.00117 -0.00023 3.14125 -3.14154 -0.00006 0.00013 -3.14132 3.14143 -0.00002 -3.13936 0.00226 0.00253 -3.13903 -0.00005 -3.14155 3.14158 0.00008 0.00000 -3.14154 3.14156 0.00002 -3.14056 0.00138 0.00107 -3.14017 0.00023 -3.14146 -3.14125 0.00026 -0.00003 -3.14157 3.14142 -0.00012 0.00007 -3.14157 3.14157 -0.00007 0.00003 -3.14156 3.14157 -0.00002 -0.00012 3.14134 3.14156 -0.00016 0.00002 -3.14144 3.14156 0.00010 -0.00004 3.14142 -3.14159 -0.00012 -0.00001 -3.14148 3.14158 0.00011 0.00001 0.00007 0.00001 0.00001 -0.00004 0.00004 0.00007 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00006 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00002 0.00001 0.00009 0.00000 0.00004 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00009 -0.00002 0.00000 0.00002 0.00003 0.00002 0.00006 -0.00008 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 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0.00019 -0.00050 -0.00002 -0.00024 0.00024 -0.00004 -0.00068 0.00016 0.00062 0.00009 -0.00051 0.00004 0.00005 0.00060 0.00000 -0.00002 -0.00005 -0.00007 -0.00002 -0.00005 0.00003 0.00001 -0.00010 -0.00001 -0.00015 -0.00006 0.00004 0.00003 0.00006 0.00006 -0.00004 0.00001 -0.00007 -0.00001 0.00059 -0.00024 0.00062 -0.00021 0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00005 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00005 0.00002 0.00008 -0.00001 -0.00007 0.00006 0.00000 0.00000 -0.00003 -0.00001 -0.00004 0.00000 0.00003 -0.00003 0.00000 2.59209 2.49708 2.63661 1.94550 2.67395 2.49551 2.53882 2.57788 1.92191 1.92622 2.69063 2.69427 2.76935 2.69160 2.69520 2.77096 2.66584 2.07397 2.65976 2.06846 2.66634 2.07377 2.66008 2.06879 2.67226 2.07032 2.67960 2.07088 2.07020 2.67280 2.07086 2.67989 2.07146 2.07070 2.09304 2.08733 2.06444 2.09729 2.16245 2.02345 1.98321 1.93129 2.09426 2.02000 2.16892 2.07242 2.07445 2.13631 2.06961 2.07617 2.13740 2.10686 2.08508 2.09124 2.10093 2.07387 2.10839 2.10847 2.08106 2.09366 2.10299 2.06876 2.11143 2.09620 2.09174 2.09524 2.10238 2.09037 2.09043 2.08758 2.09812 2.09749 2.09617 2.09227 2.09475 2.10202 2.09133 2.08984 2.08710 2.09813 2.09795 2.12833 2.11703 2.03782 2.13370 2.09279 2.05670 2.00993 2.05656 2.21670 -3.14082 0.00034 -3.14130 0.00017 3.14113 -0.00066 -0.00007 3.14132 -3.13898 -3.14086 0.00122 -3.13977 0.00205 0.00059 -3.14123 3.14125 -0.00057 -0.00023 3.14123 -3.14159 -0.00013 0.00011 -3.14136 3.14146 -0.00001 -3.13946 0.00225 0.00237 -3.13910 -0.00002 -3.14152 -3.14154 0.00014 -0.00004 -3.14152 3.14149 0.00000 -3.13998 0.00114 0.00168 -3.14038 0.00024 -3.14147 -3.14122 0.00025 -0.00001 3.14157 3.14147 -0.00014 0.00006 -3.14157 3.14156 -0.00007 0.00005 -3.14151 3.14153 -0.00003 -0.00013 3.14139 3.14159 -0.00008 0.00001 -3.14151 -3.14156 0.00010 -0.00004 3.14139 3.14159 -0.00016 -0.00001 -3.14145 3.14155 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.001554 0.000353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.085045e-08 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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 19 2 18 20 33 4 19 20 20 34 35 8 9 18 10 11 19 12 21 13 22 15 23 16 24 14 25 14 26 27 17 28 17 29 30 31 32 1.3717 1.3214 1.3952 1.0295 1.415 1.3205 1.3434 1.3641 1.017 1.0193 1.4238 1.4257 1.4655 1.4243 1.4262 1.4664 1.4107 1.0975 1.4075 1.0946 1.411 1.0974 1.4077 1.0948 1.4141 1.0956 1.418 1.0959 1.0955 1.4144 1.0959 1.4181 1.0962 1.0958 1.1076 1.1046 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 20 4 3 20 20 34 8 8 9 10 10 11 6 6 12 6 6 13 7 7 15 7 7 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16 1 1 6 3 3 7 2 2 4 1 2 2 2 3 4 5 5 5 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 19 19 19 20 20 20 18 20 33 33 19 20 34 35 35 9 18 18 11 19 19 12 21 21 13 22 22 15 23 23 16 24 24 14 25 25 14 26 26 13 27 27 17 28 28 17 29 29 16 30 30 6 31 31 7 32 32 4 5 5 118.2747 120.1635 123.9017 115.9348 113.633 110.6505 119.9918 115.7418 124.2664 118.742 118.8575 122.4005 118.581 118.956 122.463 120.7137 119.4669 119.8194 120.3743 118.8246 120.8011 120.8064 119.2367 119.9569 120.4925 118.5324 120.9752 120.1035 119.8476 120.0489 120.457 119.7698 119.7732 119.6094 120.2137 120.1769 120.1011 119.8779 120.021 120.4368 119.8242 119.7391 119.5822 120.2145 120.2033 121.9403 121.3017 116.7581 122.2513 119.9115 117.8372 115.1601 117.8319 127.008 -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 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 18 18 2 2 1 1 33 33 19 4 4 3 3 34 34 35 35 9 9 18 18 8 8 18 18 8 8 9 9 11 11 19 19 10 10 19 19 10 10 11 11 6 6 21 21 6 6 22 22 7 7 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 28 28 11 11 29 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 2 2 18 18 20 20 20 20 4 19 19 20 20 20 20 20 20 8 8 8 8 9 9 9 9 18 18 18 18 10 10 10 10 11 11 11 11 19 19 19 19 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 20 33 6 31 4 5 4 5 20 7 32 2 5 2 4 2 4 12 21 12 21 13 22 13 22 1 31 1 31 15 23 15 23 16 24 16 24 3 32 3 32 14 25 14 25 14 26 14 26 17 28 17 28 17 29 17 29 13 27 13 27 12 27 12 27 16 30 16 30 15 30 15 -179.9578 0.0339 -179.9991 -0.0011 180.0023 -0.0369 0.0099 179.9707 -179.8479 -179.9189 0.0604 -179.9312 0.1123 0.0627 -179.9817 179.9773 -0.0671 -0.0132 179.9801 -179.9969 -0.0036 0.0074 -179.9842 179.9905 -0.0011 -179.8722 0.1297 0.1447 -179.8534 -0.003 -179.9974 -180.0009 0.0047 0.0001 -179.9968 179.9979 0.001 -179.941 0.0793 0.0611 -179.9185 0.013 -179.9921 -179.9803 0.0146 -0.0015 180.0014 179.9899 -0.0071 0.0042 -179.9986 179.9985 -0.0042 0.0017 -179.9981 179.9985 -0.0013 -0.0069 179.9855 179.9983 -0.0094 0.0012 -179.9912 -180.0018 0.0058 -0.0023 179.9904 180.0004 -0.0069 -0.0006 -179.9933 179.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.19399999999985 AuxInfo=1/0/N:14,17,12,13,15,16,8,9,10,11,18,19,6,7,20,5,1,3,2,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2/rA:35N2NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;;;;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s1s6;s3s7;s2s4s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.374986 0.000000 4.635185 3.598435 0.000000 3.474644 2.326813 1.377659 0.000000 2.813400 2.424160 2.844905 2.467315 0.000000 2.398581 3.666971 6.989655 5.818186 5.007738 0.000000 7.026465 5.951679 2.402112 3.643215 5.084440 9.361836 0.000000 3.614421 4.744523 8.227116 6.994685 6.256215 1.406472 10.600164 0.000000 2.904196 4.271017 7.149260 6.148566 5.014023 1.404076 9.476529 2.431137 0.000000 8.186810 7.015825 3.625785 4.726770 6.328855 10.534739 1.406652 11.718444 10.745439 0.000000 7.338678 6.449418 2.901660 4.255345 5.133016 9.612425 1.404380 10.926510 9.524287 2.429205 0.000000 4.789151 6.017546 9.407701 8.229515 7.284762 2.425956 11.785660 1.396060 2.799671 12.952514 12.014420 0.000000 4.282329 5.654837 8.486627 7.527966 6.256929 2.425506 10.791800 2.799757 1.397586 12.084352 10.761668 2.421619 0.000000 5.059800 6.401457 9.525131 8.464270 7.288182 2.802160 11.875134 2.423918 2.423844 13.122322 11.942722 1.399490 1.397923 0.000000 9.425964 8.301961 4.800165 6.005622 7.384404 11.775837 2.427721 12.994332 11.901096 1.396070 2.798725 14.197918 13.210244 14.300027 0.000000 8.703526 7.832397 4.282896 5.644738 6.394839 10.962666 2.427217 12.288795 10.816294 2.798725 1.397462 13.351957 12.017532 13.230874 2.421332 0.000000 9.657569 8.662240 5.066498 6.392448 7.415901 11.972407 2.804485 13.257998 11.936020 2.423558 2.423550 14.384614 13.182604 14.352835 1.399404 1.397999 0.000000 1.305633 2.311639 5.779167 4.521675 4.111817 1.477804 8.137431 2.479585 2.516983 9.241709 8.528774 3.765680 3.791494 4.279556 10.524588 9.907970 10.826236 0.000000 5.728749 4.586308 1.306548 2.268711 4.135760 8.059898 1.478295 9.252590 8.295775 2.480724 2.519488 10.479385 9.649889 10.659797 3.767673 3.794274 4.282361 6.775883 0.000000 2.379293 1.448488 2.313090 1.338711 1.392120 4.770617 4.712531 5.981380 5.046286 5.877267 5.079906 7.162696 6.407429 7.347509 7.088894 6.447199 7.335384 3.580259 3.473038 0.000000 3.909364 4.807544 8.385848 7.087100 6.589309 2.169588 10.729557 1.088600 3.419968 11.760236 11.186221 2.155262 3.888337 3.408580 13.077959 12.567561 13.450978 2.685489 9.329058 6.165886 0.000000 2.649721 3.933867 6.385882 5.512200 4.300142 2.164778 8.655235 3.419381 1.090286 9.966058 8.605483 3.889955 2.161823 3.412259 11.068721 9.866840 11.027050 2.741682 7.555407 4.430839 4.321969 0.000000 8.242448 6.985794 3.923026 4.787096 6.633836 10.570593 2.168271 11.676491 10.918282 1.088748 3.417843 12.962955 12.288603 13.245521 2.155605 3.887460 3.408574 9.206943 2.684262 6.007833 11.619178 10.218562 0.000000 6.665209 5.928756 2.635289 3.914810 4.424730 8.863825 2.162787 10.212944 8.664669 3.416722 1.090388 11.235371 9.856399 11.077964 3.889107 2.162774 3.412769 7.881723 2.741487 4.526661 10.555974 7.706174 4.318562 0.000000 5.728939 6.888337 10.358713 9.144245 8.256499 3.412934 12.738082 2.155965 3.888802 13.870006 13.017776 1.089134 3.408265 2.159991 15.138115 14.365439 15.370266 4.634418 11.402822 8.099522 2.479150 4.979084 13.831151 12.263034 0.000000 4.963049 6.316913 8.829420 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0.83022 0.89687 0.75078 0.89101 0.87259 1.12688 -0.03143 0.26844 0.25380 1.15928 0.83102 0.83941 0.76050 0.90801 1.19228 0.96041 0.09106 0.44656 0.17314 1.15981 0.83024 0.89360 0.77544 0.87847 0.88458 1.13222 -0.03893 0.29239 0.28320 1.15975 0.83031 0.88585 0.76179 0.85595 0.98092 1.07817 -0.02936 0.31618 0.30708 1.15910 0.83135 0.82797 0.72606 1.02027 1.13947 0.98569 0.20223 0.46141 0.23027 1.17436 0.81398 0.76133 0.38883 0.91190 0.79171 0.90917 -0.15357 0.15840 -0.17335 1.17436 0.81397 0.76139 0.39342 0.91433 0.77404 0.92436 -0.12836 0.20203 -0.23056 1.17436 0.81405 0.75288 0.53822 0.91961 0.78254 0.92649 0.04221 0.24151 0.19963 1.17436 0.81403 0.75437 0.53734 0.94882 0.77553 0.90082 0.16346 0.21791 0.08148 1.17436 0.81405 0.75346 0.53711 0.92506 0.76449 0.93766 0.04880 0.24773 0.18437 1.17437 0.81402 0.75485 0.53719 0.94450 0.75646 0.92218 0.13289 0.22659 0.10650 1.17439 0.81414 0.75686 0.50362 0.93837 0.77421 0.90915 0.12152 0.22213 0.01026 1.17439 0.81412 0.75653 0.50631 0.91955 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-1.0263 -2.0268 -5.6190 5.0958 11.9929 -8.2058 -14297.0485 -311.2616 -843.4214 -102.7965 421.9396 -215.1347 -55.4348 490.2670 -33.9567 -3093.7978 -2548.9217 -208.8377 110.7914 195.2324 -79.5043 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 0 250.19399999999985 AuxInfo=1/0/N:14,17,12,13,15,16,8,9,10,11,18,19,6,7,20,5,1,3,2,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2/rA:35N2NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;;;;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s1s6;s3s7;s2s4s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.371672 0.000000 4.667072 3.553135 0.000000 3.580707 2.311985 1.415028 0.000000 2.721418 2.363207 2.673903 2.423198 0.000000 2.437756 3.681504 7.104737 5.979185 4.992922 0.000000 7.107618 5.956146 2.441461 3.682967 4.958601 9.544925 0.000000 3.706935 4.797373 8.321440 7.105658 6.360287 1.423821 10.746053 0.000000 2.929690 4.300762 7.377118 6.450338 4.938494 1.425743 9.796229 2.452005 0.000000 8.313456 7.083810 3.710444 4.771989 6.322833 10.737447 1.424338 11.876188 11.083237 0.000000 7.406213 6.430770 2.937867 4.345911 4.924397 9.817402 1.426228 11.110662 9.862872 2.450824 0.000000 4.897933 6.092233 9.562247 8.403205 7.425213 2.463572 12.000393 1.410720 2.830181 13.172798 12.278123 0.000000 4.335275 5.705288 8.750106 7.853485 6.248267 2.458294 11.155431 2.822317 1.407503 12.459992 11.159822 2.447836 0.000000 5.155290 6.477828 9.757881 8.735940 7.383231 2.847204 12.192001 2.447655 2.452569 13.446104 12.306409 1.414116 1.417990 0.000000 9.564105 8.381946 4.903265 6.080558 7.396265 11.999660 2.465386 13.179073 12.259959 1.410984 2.829556 14.450333 13.614993 14.657334 0.000000 8.783756 7.834162 4.343603 5.747932 6.240170 11.181010 2.460317 12.490580 11.166472 2.822175 1.407676 13.636918 12.433972 13.616974 2.447879 0.000000 9.778420 8.715889 5.162825 6.495326 7.366964 12.206982 2.849803 13.466646 12.303845 2.448099 2.452610 14.670539 13.609192 14.742292 1.414398 1.418149 0.000000 1.321352 2.311834 5.836787 4.623028 4.042481 1.465524 8.258476 2.487808 2.533715 9.394999 8.653348 3.789964 3.814847 4.312212 10.691980 10.043254 10.989195 0.000000 5.824546 4.598707 1.320541 2.290041 3.993870 8.247199 1.466371 9.394947 8.618793 2.490248 2.535643 10.684045 10.005488 10.964014 3.792970 3.817647 4.315673 6.910540 0.000000 2.398209 1.395232 2.268908 1.343431 1.364137 4.835831 4.709507 6.066691 5.169599 5.934139 5.068265 7.293942 6.563464 7.512009 7.167611 6.465341 7.400077 3.591612 3.454449 0.000000 4.010357 4.859505 8.409109 7.102895 6.731436 2.183844 10.784555 1.097502 3.447245 11.825223 11.284369 2.175879 3.919819 3.440827 13.170594 12.683882 13.570874 2.691079 9.379382 6.218883 0.000000 2.617902 3.936070 6.653337 5.877879 4.089111 2.176161 9.028195 3.439802 1.094584 10.359751 8.985796 3.924711 2.181047 3.448936 11.478716 10.253525 11.436912 2.752867 7.936935 4.547344 4.346069 0.000000 8.381691 7.078058 4.008755 4.802154 6.682608 10.759546 2.181714 11.809887 11.241543 1.097397 3.444960 13.150264 12.639298 13.536750 2.177509 3.919570 3.442116 9.360959 2.690015 6.076911 11.657807 10.603474 0.000000 6.693376 5.856168 2.622532 4.006780 4.082503 9.057044 2.173528 10.393895 8.992400 3.437332 1.094760 11.502364 10.251981 11.444338 3.924225 2.183191 3.450361 7.981162 2.750055 4.462425 10.653040 8.071248 4.341456 0.000000 5.851786 6.971872 10.490149 9.280132 8.445348 3.453596 12.918166 2.174586 3.925752 14.050224 13.256298 1.095572 3.442479 2.179807 15.353327 14.627391 15.627118 4.661447 11.569515 8.230102 2.501733 5.020271 13.971915 12.509924 0.000000 5.006275 6.368881 9.150272 8.386800 6.542688 3.449709 11.500206 3.918182 2.171100 12.849178 11.370906 3.440267 1.095866 2.180569 13.937039 12.585350 13.821994 4.701356 10.441939 7.058991 5.015684 2.512134 13.113287 10.406414 4.347702 0.000000 6.231429 7.563591 10.804407 9.809983 8.378441 3.942714 13.231948 3.441112 3.443951 14.501844 13.301476 2.181524 2.184620 1.095511 15.696914 14.592925 15.745300 5.407689 12.024874 8.570555 4.346181 4.354173 14.612071 12.413596 2.514003 2.512848 0.000000 10.484946 9.259078 5.856736 6.947169 8.413639 12.911398 3.455561 14.050395 13.233380 2.175388 3.925415 15.348117 14.601436 15.609567 1.095860 3.442685 2.179999 11.570079 4.664717 8.099897 13.985480 12.482026 2.504873 5.020069 16.224133 14.955698 16.660305 0.000000 9.198052 8.369215 5.015643 6.429593 6.546348 11.538067 3.451982 12.890666 11.390624 3.918347 2.172095 13.969374 12.597380 13.840667 3.440466 1.096174 2.180597 10.492469 4.704386 6.976859 13.167917 10.421998 5.015743 2.516314 14.991247 12.654146 14.776083 4.347928 0.000000 10.829130 9.790401 6.239466 7.583933 8.366381 13.250771 3.945576 14.525424 13.303966 3.441809 3.444488 15.713433 14.590170 15.749477 2.182004 2.185264 1.095775 12.053399 5.411412 8.461947 14.648383 12.412023 4.348111 4.356673 16.680686 14.763038 16.739585 2.514112 2.513162 0.000000 2.119770 2.559956 6.067861 4.730113 4.699885 2.199114 8.412629 2.663895 3.500143 9.433610 8.976913 4.072688 4.657121 4.892621 10.783757 10.382994 11.218083 1.107584 6.995506 3.953011 2.393084 3.844707 9.270345 8.415360 4.748829 5.626421 5.967554 11.592586 10.929049 12.301946 0.000000 6.011743 4.684693 2.102053 2.462037 4.624487 8.362722 2.209751 9.396519 8.906178 2.685300 3.507521 10.740780 10.311206 11.158882 4.094130 4.669515 4.910892 6.953127 1.104569 3.789766 9.251936 8.335859 2.413960 3.841720 11.557959 10.846429 12.240667 4.772460 5.637110 5.986667 6.861714 0.000000 2.125246 1.029506 3.831467 2.433997 3.272351 4.054417 6.087558 4.939009 4.931014 7.064616 6.769314 6.314662 6.303854 6.901614 8.424840 8.174798 8.919333 2.590344 4.648470 2.064695 4.768097 4.740399 6.899422 6.339339 7.083706 7.071525 7.997118 9.219364 8.815890 10.010728 2.375363 4.488286 0.000000 2.351136 2.548497 3.690502 3.317450 1.017040 4.326167 5.958387 5.737216 4.068321 7.332558 5.840618 6.688203 5.324122 6.520587 8.382437 7.111663 8.292525 3.620476 5.010037 2.069366 6.245093 3.146166 7.699239 4.931643 7.741669 5.557297 7.481964 9.410409 7.325184 9.266233 4.463970 5.613908 3.567159 0.000000 3.740015 3.267114 2.297164 2.620056 1.019314 5.995900 4.286245 7.372612 5.859737 5.696224 4.048184 8.414134 7.124117 8.312063 6.656093 5.311785 6.500758 5.060682 3.566890 2.026744 7.750300 4.945150 6.194462 3.133317 9.444568 7.326104 9.281231 7.707691 5.557556 7.466924 5.691587 4.390737 4.079953 1.800211 0.000000 1.8084338 0.0787207 0.0754370 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= 210 211 211 211 211 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 8374 LenP2D= 26632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.01D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -852.856167189941 -852.878312185845 -0.022144995904 -853.045555895559 -0.167243709714 -852.603235482274 0.442320413285 -853.109380774371 -0.506145292096 -853.146662514470 -0.037281740099 -853.150914323782 -0.004251809311 -853.151345571205 -0.000431247424 -853.151383065327 -0.000037494121 -853.151385271234 -0.000002205907 -853.151417589253 -0.000032318019 -853.151417241905 0.000000347348 -853.151417881926 -0.000000640020 -853.151417973445 -0.000000091519 -853.151418001608 -0.000000028163 -853.151418002796 -0.000000001187 -853.151418002858 -0.000000000062 -853.151418002870 -0.000000000012 -853.151418003 18 8.495116179559e+02 -4.513439951768e+03 1.546772008988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.91009326e-01 -2.62127710e-03 1.47631446e-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 35 7 7 7 7 7 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 0.000211723 -0.009311931 0.002539399 0.025113942 0.010506341 0.015718309 0.000445052 -0.005072067 0.018103398 -0.026194253 -0.000963115 -0.012360079 -0.000239862 0.015316813 -0.011623215 0.013537098 0.000349911 -0.013259794 -0.017367073 0.000214032 -0.010837748 -0.002168205 0.000988058 -0.005173960 0.005749459 0.001375971 0.008884757 0.001426545 0.001799586 -0.005672120 -0.003831726 -0.000452727 0.010838911 -0.009881403 -0.002776970 -0.004365699 0.004080636 0.002391745 0.009233962 -0.010887337 0.000293281 0.004797671 0.008152290 -0.001381893 -0.006941941 -0.002405191 0.000852217 0.009572483 0.011531550 -0.000112094 0.002419356 -0.016404170 0.001832311 0.008010118 0.019502727 0.001221975 0.003121383 -0.002153217 -0.009477001 -0.010962437 0.000622832 -0.001464204 -0.005385460 0.003349030 0.000743217 -0.000609704 -0.001803874 -0.000464625 -0.005241080 -0.003407287 0.000393758 0.000111409 -0.004062762 -0.001105952 -0.001721034 0.000051377 0.001735871 0.004211114 -0.004153890 0.000609809 0.002453309 0.003960617 -0.000597114 -0.002968138 0.000959501 0.000968236 0.004864531 0.005030114 0.000291912 0.001748011 0.005061329 -0.003291595 -0.005214889 -0.007439067 -0.002431876 -0.002068664 0.004179434 -0.002338213 0.002421462 -0.011017749 -0.001637720 -0.002268345 0.010451809 0.000994053 -0.002375277 0.026194253 0.007586025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -853.173776114788 -853.173781144134 -0.000005029346 -853.173781130378 0.000000013756 -853.173781157120 -0.000000026742 -853.173781159849 -0.000000002729 -853.173781160520 -0.000000000671 -853.173781160527 -0.000000000008 -853.173781160542 -0.000000000015 -853.173781161 8 8.489746764076e+02 -4.496673415325e+03 1.538614405127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.071470 -14.055938 -14.015614 -14.013589 -13.995510 -10.008377 -9.949142 -9.928804 -9.920514 -9.916439 -9.915018 -9.914553 -9.914270 -9.912156 -9.912139 -9.903524 -9.903264 -9.902940 -9.902792 -9.899044 -0.966327 -0.907146 -0.845614 -0.796625 -0.779217 -0.771938 -0.737150 -0.694465 -0.682916 -0.673802 -0.669069 -0.608078 -0.579247 -0.564002 -0.556972 -0.543780 -0.535524 -0.504419 -0.500882 -0.484356 -0.467357 -0.455230 -0.448018 -0.436426 -0.418458 -0.406853 -0.402331 -0.396997 -0.384450 -0.381720 -0.380380 -0.368741 -0.367276 -0.355506 -0.336921 -0.322580 -0.318105 -0.308633 -0.307928 -0.297010 -0.293388 -0.284392 -0.255587 -0.255575 -0.234846 -0.232688 -0.222575 -0.206086 -0.181678 -0.168432 -0.090753 -0.065917 -0.044911 -0.032763 -0.006365 0.009020 0.033851 0.053418 0.065383 0.082619 0.096238 0.098067 0.103237 0.112513 0.116271 0.122768 0.125872 0.129606 0.136573 0.140216 0.141547 0.155381 0.163553 0.168543 0.176387 0.188384 0.195940 0.203957 0.211972 0.218033 0.221233 0.223401 0.234584 0.243943 0.253575 0.255051 0.269795 0.271551 0.281797 0.285713 0.295684 0.299118 0.304714 0.309420 0.317987 0.320431 0.325965 0.336795 0.339988 0.347440 0.357462 0.357933 0.363676 0.367131 0.368405 0.371997 0.379913 0.381709 0.383079 0.394805 0.395531 0.399274 0.404667 0.407860 0.410828 0.415248 0.422842 0.424127 0.431530 0.433664 0.441700 0.453212 0.462178 0.473250 0.473510 0.479099 0.479986 0.490302 0.494667 0.510297 0.531567 0.535976 0.546902 0.568353 0.582544 0.588621 0.595857 0.608727 0.620330 0.632185 0.634977 0.635618 0.648921 0.654706 0.658928 0.667920 0.670816 0.683970 0.700601 0.706824 0.724542 0.768646 0.773394 0.797499 0.812884 0.889535 0.900688 0.905359 0.912977 0.920289 0.935371 0.945817 0.962925 0.981131 0.992819 1.024429 1.025869 1.030235 1.053719 1.062363 1.078232 1.082525 1.111209 1.122269 1.156670 1.159894 1.179286 1.196165 1.229570 1.253051 1.273741 1.279767 1.330958 1.342249 1.404078 1.431448 1.471662 1.482030 1.529559 1.543926 22.277888 22.294157 22.376465 22.504732 22.522347 22.546019 22.558043 22.588833 22.605747 22.651529 22.667544 22.676167 22.690373 22.765484 22.778544 31.410403 31.461814 31.515376 31.523797 31.562999 22.044924 22.046851 22.046047 22.046865 22.046899 15.958537 15.954225 15.955120 15.953767 15.955016 15.955993 15.956024 15.956201 15.954952 15.954859 15.956296 15.955472 15.955638 15.956003 15.954828 1.994739 1.997926 2.019652 1.767156 1.661954 1.606943 1.875952 1.669099 1.611840 1.700532 1.661006 1.740247 1.632116 1.538212 1.451717 1.466430 1.610130 1.491020 1.486576 1.399567 1.207539 1.461650 1.149452 1.516517 1.436135 1.307521 1.435818 1.454050 1.338425 1.414914 1.247301 1.266918 1.355589 1.182408 1.030360 1.113680 1.445091 1.373828 1.501953 1.449017 1.298957 1.711305 1.755624 1.395221 1.134260 1.331832 1.134816 1.565006 1.884888 1.639930 1.604972 1.687172 1.379741 1.376035 1.612214 1.707782 2.061150 1.440774 1.703477 1.685665 1.232832 1.630485 1.191111 1.639840 1.289064 1.488539 1.204208 1.324155 1.163919 1.348824 1.343949 1.558569 1.532572 1.599478 1.514934 1.098021 2.358234 1.618094 1.111859 1.167687 1.097231 1.273029 1.017315 1.424367 1.484213 1.361379 1.345683 1.316675 1.361895 1.310158 1.339250 1.352997 1.859366 1.029305 1.410675 1.477372 1.326061 1.324434 1.869754 2.068052 1.681187 1.985091 1.452592 1.970256 1.968183 1.647929 1.495435 1.513234 1.506323 1.525355 1.829946 2.204283 1.927073 1.874662 2.024893 1.561310 2.159443 2.015941 2.453901 1.558812 2.520883 2.130636 2.324749 2.591387 1.704204 2.224818 1.739658 1.540519 2.681750 2.291319 2.288158 2.020463 2.118933 2.696781 2.237382 2.014944 2.232877 2.121761 3.196395 3.140472 2.032206 1.760171 2.127192 2.083677 2.156880 2.487682 2.410691 2.331322 2.594945 2.436055 2.790645 2.475942 2.641046 2.737096 2.605619 2.813830 2.897304 2.824793 2.918219 2.889581 2.959347 2.904802 2.858811 2.888922 2.882413 3.014319 2.902398 2.848845 2.810932 3.104099 2.910137 2.799291 2.677196 2.604620 2.572465 2.642620 2.604172 2.747265 2.680993 2.711770 2.803902 2.992971 2.742737 2.992416 3.643932 3.978516 2.896282 2.900553 3.876128 3.924942 57.411970 57.412041 57.401701 57.410821 57.411269 57.405815 57.405860 57.402198 57.401931 57.389435 57.390259 57.396381 57.395971 57.380127 57.380022 80.090303 80.080181 80.087134 80.045453 80.047216 8.489746764076D+02 PT2217.400S Sat Feb 3 07:24:15 2018 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 N N N N N 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 -0.018978 -0.361651 -0.091032 -0.146644 -0.583813 0.417243 0.401016 -0.391495 -0.368119 -0.387104 -0.369550 -0.224643 -0.225490 -0.238212 -0.227748 -0.227849 -0.240125 -0.389445 -0.366816 0.246328 0.234653 0.257832 0.234642 0.256809 0.231414 0.231420 0.233862 0.229223 0.228729 0.231464 0.218669 0.227519 0.301687 0.337502 0.338702 0.00000 -10.00838 -9.94914 -9.92880 -9.92051 -9.91644 -9.91502 -9.91455 -9.91427 -9.91216 -9.91214 -9.90352 -9.90326 -9.90294 -9.90279 -9.89904 -0.96633 -0.90715 -0.84561 -0.79663 -0.77922 -0.77194 -0.73715 -0.69446 -0.68292 -0.67380 -0.66907 -0.60808 -0.57925 -0.56400 -0.55697 -0.54378 -0.53552 -0.50442 -0.50088 -0.48436 -0.46736 -0.45523 -0.44802 -0.43643 -0.41846 -0.40685 -0.40233 -0.39700 -0.38445 -0.38172 -0.38038 -0.36874 -0.36728 -0.35551 -0.33692 -0.32258 -0.31811 -0.30863 -0.30793 -0.29701 -0.29339 -0.28439 -0.25559 -0.25558 -0.23485 -0.23269 -0.22257 -0.20609 -0.18168 -0.16843 -0.09075 -0.06592 -0.04491 -0.03276 -0.00636 0.00902 0.03385 0.05342 0.06538 0.08262 0.09624 0.09807 0.10324 0.11251 0.11627 0.12277 0.12587 0.12961 0.13657 0.14022 0.14155 0.15538 0.16355 0.16854 0.17639 0.18838 0.19594 0.20396 0.21197 0.21803 0.22123 0.22340 0.23458 0.24394 0.25357 0.25505 0.26979 0.27155 0.28180 0.28571 0.29568 0.29912 0.30471 0.30942 0.31799 0.32043 0.32596 0.33679 0.33999 0.34744 0.35746 0.35793 0.36368 0.36713 0.36840 0.37200 0.37991 0.38171 0.38308 0.39481 0.39553 0.39927 0.40467 0.40786 0.41083 0.41525 0.42284 0.42413 0.43153 0.43366 0.44170 0.45321 0.46218 0.47325 0.47351 0.47910 0.47999 0.49030 0.49467 0.51030 0.53157 0.53598 0.54690 0.56835 0.58254 0.58862 0.59586 0.60873 0.62033 0.63219 0.63498 0.63562 0.64892 0.65471 0.65893 0.66792 0.67082 0.68397 0.70060 0.70682 0.72454 0.76865 0.77339 0.79750 0.81288 0.88954 0.90069 0.90536 0.91298 0.92029 0.93537 0.94582 0.96292 0.98113 0.99282 1.02443 1.02587 1.03023 1.05372 1.06236 1.07823 1.08253 1.11121 1.12227 1.15667 1.15989 1.17929 1.19616 1.22957 1.25305 1.27374 1.27977 1.33096 1.34225 1.40408 1.43145 1.47166 1.48203 1.52956 1.54393 22.27789 22.29416 22.37646 22.50473 22.52235 22.54602 22.55804 22.58883 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0.75066 0.91826 0.12081 0.23112 0.11481 1.17442 0.81416 0.75612 0.51910 0.93267 0.75478 0.91762 0.10562 0.24128 0.00726 1.17442 0.81414 0.75599 0.52171 0.91262 0.75190 0.93873 -0.05055 0.24556 0.15376 1.17443 0.81418 0.75720 0.52406 0.93225 0.75231 0.91379 0.10977 0.24182 0.01740 1.17442 0.81416 0.75563 0.51800 0.92836 0.75584 0.92085 0.08007 0.24423 0.03403 1.17442 0.81415 0.75542 0.51998 0.91477 0.75388 0.93504 -0.04148 0.24981 0.14529 1.17443 0.81418 0.75676 0.52262 0.93378 0.75418 0.91054 0.13048 0.24602 -0.00330 1.17433 0.81417 0.76208 0.52332 0.88029 0.80411 0.92421 0.03672 0.24208 0.22554 1.17440 0.81408 0.76941 0.51735 0.89369 0.76292 0.93104 0.06856 0.22420 0.22282 1.17442 0.81452 0.79640 0.11512 0.87261 0.80675 0.85786 0.01776 0.16884 0.09254 0.51546 0.26141 0.51419 0.23575 0.51539 0.25935 0.51389 0.23718 0.51584 0.25526 0.51579 0.25666 0.51551 0.25334 0.51624 0.25849 0.51624 0.26022 0.51595 0.25673 0.51375 0.27370 0.51126 0.25894 0.48526 0.20538 0.48211 0.17328 0.47779 0.16716 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 N N N N N 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 -0.015520 -0.374549 -0.125366 -0.171547 -0.614723 0.451012 0.425970 -0.380291 -0.366706 -0.375427 -0.368112 -0.223026 -0.218293 -0.237216 -0.225593 -0.221265 -0.239681 -0.386867 -0.378476 0.283185 0.223125 0.250065 0.225263 0.248930 0.228906 0.227555 0.231148 0.225268 0.223545 0.227326 0.212558 0.229796 0.309359 0.344602 0.355045 0.00000 -1.03116082e+00 -1.57318474e-02 1.24576120e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6209 -0.0400 0.3166 2.6403 -93.8311 -126.4318 -99.6962 1.3587 3.0504 2.9660 12.8219 -19.7787 6.9568 1.3587 3.0504 2.9660 -43.8352 8.5389 25.2339 -2.7678 0.2999 -1.9428 -11.7369 3.2833 4.7973 -1.7230 -14792.3022 -155.5401 -866.6449 -90.4036 472.8042 -207.6591 -31.8455 533.5482 -11.1578 -3266.1755 -2636.8363 -207.5018 68.2555 227.7845 -61.1894 0 -853.1737812 4.208E-9 2.289E-5 9.532778,-14.7050084,5.1722303,1.0101671,2.2679337,2.2051546 C01 [X(C15H15N5)] -1.0311608 -0.0157318 0.1245761 @ 0.000055882 -0.000017282 -0.000018200 0.000021270 0.000006965 0.000033109 -0.000064395 -0.000007057 0.000005659 0.000094680 0.000006581 -0.000017413 -0.000017328 -0.000022014 0.000048627 0.000031209 0.000007009 -0.000031877 -0.000034602 0.000012264 -0.000021767 -0.000014764 -0.000001539 0.000008734 -0.000021537 0.000001176 0.000018193 0.000018161 0.000002163 0.000007776 0.000031124 0.000004568 0.000021022 0.000010471 -0.000002939 0.000003573 0.000010859 0.000003272 -0.000017436 0.000002168 0.000004021 -0.000009562 -0.000015105 -0.000003210 0.000007242 -0.000013970 -0.000001671 -0.000011562 -0.000004640 0.000001546 -0.000002766 -0.000114702 0.000000288 0.000023163 0.000070598 -0.000036333 -0.000015609 -0.000045191 0.000038573 0.000005366 0.000000664 0.000002448 0.000004758 -0.000001422 -0.000001325 -0.000002981 -0.000001057 0.000001334 0.000007151 -0.000001054 -0.000001401 -0.000003139 0.000003409 0.000002856 0.000002186 -0.000000753 -0.000001897 -0.000005982 0.000004285 -0.000002734 -0.000005089 -0.000003432 0.000000502 0.000006061 -0.000000965 -0.000002224 -0.000004417 -0.000006153 -0.000002573 -0.000001443 0.000007620 -0.000004367 -0.000002538 -0.000007770 0.000006127 0.000001537 -0.000003842 -0.000005193 -0.000011424 0.000005296 0.000004745 -0.000008549 0.000004986 0.000007321 -0.000012400 250.19399999999985 AuxInfo=1/0/N:14,17,12,13,15,16,8,9,10,11,18,19,6,7,20,5,1,3,2,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2/rA:35N2NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;;;;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s1s6;s3s7;s2s4s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000249642 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 250.19399999999985 0 1 AuxInfo=1/0/N:14,17,12,13,15,16,8,9,10,11,18,19,6,7,20,5,1,3,2,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2/rA:35N2NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;;;;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s1s6;s3s7;s2s4s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4810.inp" -scrdir="/scratch/" chk=000249642-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 000249642 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 14 14 14 14 14 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 14.0030740 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 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 2 2 2 2 2 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 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| 0.000148 0.000037 0.028380 0.012051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.773700e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1255.9105330998 230 540 230 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 35 35 35 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 0 250.19399999999985 AuxInfo=1/0/N:14,17,12,13,15,16,8,9,10,11,18,19,6,7,20,5,1,3,2,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2/rA:35N2NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;;;;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s1s6;s3s7;s2s4s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.371672 0.000000 4.667073 3.553135 0.000000 3.580707 2.311985 1.415028 0.000000 2.721418 2.363207 2.673903 2.423198 0.000000 2.437755 3.681503 7.104737 5.979185 4.992922 0.000000 7.107618 5.956146 2.441461 3.682967 4.958601 9.544925 0.000000 3.706935 4.797373 8.321440 7.105658 6.360287 1.423821 10.746053 0.000000 2.929690 4.300762 7.377118 6.450338 4.938494 1.425743 9.796228 2.452005 0.000000 8.313456 7.083810 3.710444 4.771990 6.322834 10.737447 1.424339 11.876188 11.083238 0.000000 7.406212 6.430770 2.937866 4.345910 4.924397 9.817402 1.426227 11.110661 9.862871 2.450824 0.000000 4.897933 6.092232 9.562247 8.403205 7.425213 2.463572 12.000393 1.410720 2.830181 13.172798 12.278123 0.000000 4.335275 5.705288 8.750106 7.853485 6.248266 2.458295 11.155430 2.822317 1.407503 12.459993 11.159822 2.447836 0.000000 5.155290 6.477828 9.757882 8.735940 7.383231 2.847205 12.192001 2.447655 2.452569 13.446105 12.306408 1.414116 1.417990 0.000000 9.564106 8.381946 4.903265 6.080558 7.396266 11.999660 2.465386 13.179073 12.259959 1.410984 2.829557 14.450333 13.614993 14.657335 0.000000 8.783756 7.834162 4.343602 5.747932 6.240170 11.181010 2.460317 12.490580 11.166472 2.822174 1.407677 13.636917 12.433972 13.616974 2.447879 0.000000 9.778420 8.715890 5.162825 6.495327 7.366964 12.206982 2.849803 13.466645 12.303844 2.448099 2.452610 14.670539 13.609192 14.742292 1.414398 1.418149 0.000000 1.321351 2.311834 5.836787 4.623029 4.042481 1.465523 8.258476 2.487808 2.533715 9.394999 8.653347 3.789964 3.814847 4.312212 10.691980 10.043254 10.989196 0.000000 5.824547 4.598708 1.320541 2.290041 3.993871 8.247199 1.466371 9.394947 8.618794 2.490248 2.535642 10.684045 10.005488 10.964015 3.792969 3.817647 4.315673 6.910541 0.000000 2.398210 1.395232 2.268908 1.343431 1.364137 4.835831 4.709506 6.066691 5.169599 5.934139 5.068264 7.293942 6.563464 7.512010 7.167611 6.465340 7.400077 3.591613 3.454449 0.000000 4.010357 4.859504 8.409109 7.102895 6.731435 2.183844 10.784555 1.097503 3.447246 11.825223 11.284368 2.175880 3.919820 3.440828 13.170594 12.683881 13.570874 2.691079 9.379382 6.218884 0.000000 2.617901 3.936069 6.653337 5.877878 4.089110 2.176160 9.028194 3.439802 1.094584 10.359751 8.985795 3.924710 2.181047 3.448936 11.478716 10.253525 11.436911 2.752866 7.936935 4.547344 4.346070 0.000000 8.381691 7.078059 4.008755 4.802154 6.682609 10.759546 2.181715 11.809888 11.241543 1.097397 3.444960 13.150264 12.639298 13.536750 2.177509 3.919570 3.442116 9.360959 2.690015 6.076911 11.657807 10.603474 0.000000 6.693376 5.856168 2.622531 4.006780 4.082504 9.057044 2.173527 10.393895 8.992400 3.437332 1.094759 11.502364 10.251982 11.444338 3.924225 2.183190 3.450361 7.981162 2.750055 4.462425 10.653040 8.071248 4.341456 0.000000 5.851786 6.971872 10.490150 9.280132 8.445348 3.453596 12.918166 2.174587 3.925752 14.050225 13.256297 1.095572 3.442479 2.179807 15.353328 14.627391 15.627118 4.661447 11.569516 8.230102 2.501734 5.020271 13.971916 12.509924 0.000000 5.006276 6.368881 9.150272 8.386801 6.542688 3.449710 11.500206 3.918182 2.171100 12.849179 11.370906 3.440267 1.095866 2.180569 13.937040 12.585351 13.821995 4.701356 10.441940 7.058992 5.015685 2.512135 13.113288 10.406415 4.347702 0.000000 6.231429 7.563591 10.804407 9.809983 8.378441 3.942714 13.231948 3.441112 3.443951 14.501845 13.301476 2.181524 2.184620 1.095512 15.696914 14.592925 15.745300 5.407689 12.024874 8.570555 4.346182 4.354174 14.612072 12.413596 2.514003 2.512848 0.000000 10.484946 9.259078 5.856735 6.947168 8.413639 12.911397 3.455561 14.050395 13.233380 2.175387 3.925414 15.348116 14.601435 15.609567 1.095859 3.442684 2.179998 11.570078 4.664716 8.099896 13.985480 12.482025 2.504873 5.020068 16.224133 14.955698 16.660305 0.000000 9.198052 8.369215 5.015643 6.429593 6.546348 11.538067 3.451982 12.890666 11.390623 3.918347 2.172096 13.969374 12.597380 13.840667 3.440466 1.096174 2.180597 10.492469 4.704386 6.976858 13.167916 10.421997 5.015743 2.516313 14.991247 12.654146 14.776083 4.347927 0.000000 10.829130 9.790401 6.239466 7.583933 8.366382 13.250771 3.945577 14.525424 13.303966 3.441809 3.444488 15.713433 14.590170 15.749477 2.182005 2.185265 1.095775 12.053399 5.411412 8.461947 14.648383 12.412023 4.348112 4.356673 16.680687 14.763039 16.739586 2.514112 2.513162 0.000000 2.119770 2.559955 6.067861 4.730113 4.699885 2.199114 8.412628 2.663895 3.500144 9.433610 8.976913 4.072689 4.657122 4.892621 10.783757 10.382994 11.218083 1.107585 6.995506 3.953012 2.393084 3.844707 9.270345 8.415360 4.748830 5.626422 5.967555 11.592586 10.929049 12.301947 0.000000 6.011743 4.684694 2.102053 2.462038 4.624488 8.362722 2.209750 9.396519 8.906178 2.685300 3.507521 10.740781 10.311206 11.158882 4.094130 4.669514 4.910892 6.953128 1.104569 3.789767 9.251936 8.335859 2.413960 3.841720 11.557960 10.846430 12.240668 4.772460 5.637110 5.986667 6.861715 0.000000 2.125246 1.029507 3.831467 2.433997 3.272351 4.054417 6.087557 4.939009 4.931015 7.064616 6.769313 6.314663 6.303855 6.901614 8.424839 8.174798 8.919332 2.590345 4.648470 2.064695 4.768098 4.740399 6.899422 6.339339 7.083706 7.071526 7.997119 9.219363 8.815890 10.010728 2.375363 4.488286 0.000000 2.351136 2.548498 3.690502 3.317450 1.017039 4.326167 5.958387 5.737217 4.068321 7.332559 5.840617 6.688203 5.324122 6.520588 8.382437 7.111662 8.292525 3.620476 5.010038 2.069366 6.245094 3.146166 7.699240 4.931643 7.741670 5.557298 7.481965 9.410408 7.325183 9.266233 4.463971 5.613908 3.567160 0.000000 3.740015 3.267114 2.297165 2.620057 1.019314 5.995899 4.286245 7.372611 5.859737 5.696224 4.048184 8.414133 7.124117 8.312063 6.656093 5.311784 6.500758 5.060682 3.566891 2.026744 7.750300 4.945149 6.194463 3.133318 9.444568 7.326104 9.281231 7.707691 5.557556 7.466925 5.691588 4.390738 4.079953 1.800211 0.000000 C15H15N5 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 0 250.19399999999985 AuxInfo=1/0/N:14,17,12,13,15,16,8,9,10,11,18,19,6,7,20,5,1,3,2,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.2/rA:35N2NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;;;;s6;s6;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s1s6;s3s7;s2s4s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8084338 0.0787207 0.0754370 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= 11325 NPrTT= 58435 LenC2= 8374 LenP2D= 26632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.01D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 211 211 211 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -852.889251236533 -852.894199667035 -0.004948430502 -853.074361787046 -0.180162120011 -852.684632972654 0.389728814392 -853.140852930501 -0.456219957846 -853.171240923319 -0.030387992818 -853.173232103714 -0.001991180395 -853.173637076240 -0.000404972526 -853.173661575255 -0.000024499015 -853.173666311584 -0.000004736329 -853.173791927820 -0.000125616236 -853.173791532578 0.000000395241 -853.173792175929 -0.000000643351 -853.173792232474 -0.000000056545 -853.173792248874 -0.000000016400 -853.173792250282 -0.000000001408 -853.173792250365 -0.000000000082 -853.173792250388 -0.000000000023 -853.173792250 18 8.489747162997e+02 -4.496673483634e+03 1.538614441984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036517. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 2.79D+03 4.57D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 3.73D+02 3.98D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.87D+00 1.55D-01. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 8.20D-04 2.98D-03. 85 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 9.57D-08 2.68D-05. 19 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.31D-11 3.10D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.69D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 526 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 644.494 -8.464 194.682 -0.116 -0.003 75.884 1161.636 -38.013 413.793 -0.401 -0.011 110.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1995.600S Sat Feb 3 07:32:47 2018 -14.07147 -14.05594 -14.01560 -14.01359 -13.99551 -10.00837 -9.94915 -9.92880 -9.92052 -9.91644 -9.91501 -9.91455 -9.91427 -9.91216 -9.91213 -9.90352 -9.90326 -9.90294 -9.90279 -9.89904 -0.96633 -0.90715 -0.84561 -0.79663 -0.77922 -0.77194 -0.73715 -0.69446 -0.68291 -0.67380 -0.66907 -0.60808 -0.57925 -0.56400 -0.55697 -0.54378 -0.53552 -0.50442 -0.50088 -0.48436 -0.46736 -0.45523 -0.44802 -0.43642 -0.41846 -0.40685 -0.40233 -0.39700 -0.38445 -0.38172 -0.38038 -0.36874 -0.36727 -0.35551 -0.33692 -0.32257 -0.31810 -0.30863 -0.30793 -0.29701 -0.29338 -0.28439 -0.25559 -0.25558 -0.23485 -0.23269 -0.22258 -0.20609 -0.18168 -0.16843 -0.09076 -0.06592 -0.04491 -0.03277 -0.00637 0.00902 0.03385 0.05342 0.06539 0.08262 0.09624 0.09806 0.10324 0.11250 0.11627 0.12277 0.12587 0.12960 0.13657 0.14021 0.14154 0.15538 0.16355 0.16854 0.17639 0.18837 0.19594 0.20395 0.21195 0.21803 0.22123 0.22339 0.23458 0.24393 0.25357 0.25504 0.26979 0.27156 0.28179 0.28576 0.29570 0.29913 0.30472 0.30946 0.31798 0.32041 0.32597 0.33680 0.33999 0.34743 0.35748 0.35793 0.36368 0.36713 0.36843 0.37201 0.37991 0.38172 0.38307 0.39478 0.39558 0.39930 0.40469 0.40792 0.41084 0.41522 0.42287 0.42414 0.43152 0.43364 0.44170 0.45322 0.46217 0.47325 0.47349 0.47909 0.47996 0.49029 0.49466 0.51030 0.53158 0.53598 0.54690 0.56835 0.58254 0.58861 0.59585 0.60872 0.62033 0.63218 0.63498 0.63561 0.64896 0.65473 0.65896 0.66789 0.67084 0.68398 0.70058 0.70681 0.72454 0.76863 0.77339 0.79750 0.81288 0.88954 0.90068 0.90538 0.91297 0.92029 0.93537 0.94582 0.96291 0.98118 0.99285 1.02443 1.02587 1.03025 1.05374 1.06238 1.07824 1.08252 1.11121 1.12228 1.15666 1.15987 1.17927 1.19615 1.22955 1.25304 1.27373 1.27977 1.33095 1.34229 1.40408 1.43146 1.47167 1.48203 1.52956 1.54393 22.27789 22.29416 22.37647 22.50473 22.52235 22.54602 22.55804 22.58883 22.60575 22.65153 22.66754 22.67616 22.69037 22.76548 22.77854 31.41040 31.46182 31.51538 31.52379 31.56300 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 N N N N N 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 -0.015525 -0.374553 -0.125364 -0.171535 -0.614869 0.451046 0.426028 -0.380294 -0.366789 -0.375456 -0.368172 -0.223059 -0.218355 -0.237172 -0.225623 -0.221338 -0.239640 -0.386842 -0.378474 0.283326 0.223134 0.250076 0.225288 0.248940 0.228920 0.227581 0.231140 0.225280 0.223573 0.227311 0.212574 0.229813 0.309368 0.344608 0.355053 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 N N N N C C C C C C C C C C C C C C C -0.015525 -0.065185 -0.125364 -0.171535 0.084792 0.451046 0.426028 -0.157160 -0.116713 -0.150168 -0.119233 0.005861 0.009226 -0.006033 -0.000343 0.002235 -0.012329 -0.174268 -0.148661 0.283326 0.00000 -1.03753490e+00 5.00813056e-02 -8.43012254e-04 6.44494465e+02 -8.46391308e+00 1.94681551e+02 -1.16336291e-01 -3.32231922e-03 7.58838024e+01 -11.6438 -0.0014 -0.0010 0.0003 1.4840 3.6559 22.1736 24.4611 31.9443 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1680 24.4566 31.9423 52.9414 65.5197 81.2556 124.8706 146.6651 174.3183 208.6678 236.0105 251.8718 263.6351 302.8489 330.6310 343.1847 404.2930 405.5158 417.5360 421.9233 510.5658 516.9622 534.6635 541.2778 608.5192 614.1798 615.2699 621.8473 627.1884 663.5090 683.8614 686.8026 697.1652 698.4253 769.4753 770.6899 840.3961 850.3472 852.1048 857.6317 906.3571 917.5698 938.4926 961.3680 963.6825 980.7370 981.1260 986.6324 987.1039 996.6795 998.1832 1016.9772 1023.1965 1023.6512 1074.8969 1079.8068 1085.1310 1146.8718 1170.1850 1172.5409 1180.5071 1183.9600 1233.9749 1242.1563 1306.5914 1315.5846 1330.8519 1345.6317 1384.2781 1386.6216 1411.2538 1434.4580 1439.8736 1480.0261 1482.5024 1491.5812 1530.0693 1567.1046 1568.2623 1587.9143 1590.9939 1607.9660 1612.4088 1620.6574 2993.8003 3030.0825 3117.0626 3117.0741 3125.8810 3129.6073 3139.6594 3142.9247 3154.5892 3157.4356 3165.7776 3168.7750 3427.8657 3522.6392 3684.4730 5.3755 3.8264 5.7126 4.0103 5.3315 5.1003 5.2896 6.0086 6.3237 5.6395 3.7716 2.9105 3.0580 4.9986 6.7273 6.0538 2.8267 2.8326 4.4428 4.9016 2.8625 2.9225 6.9427 1.1988 1.1979 6.3791 6.4658 6.4781 1.5966 6.6237 3.9279 2.3100 1.7306 1.7439 1.7680 1.7901 4.6465 1.2571 1.2533 3.7826 1.3799 1.3773 1.5737 1.5468 5.6096 1.3829 1.3876 6.2592 6.2448 1.3293 1.3271 4.2866 2.1453 2.3337 1.8528 1.6088 1.7091 3.8012 1.0634 1.0600 1.1116 1.1142 1.9084 2.0335 1.5767 1.4602 1.2975 1.7735 5.4478 6.7825 2.3038 2.3418 2.3286 2.2597 2.4104 1.5207 3.6221 6.3122 4.5191 5.1595 5.8936 5.5996 6.1045 4.1901 1.0873 1.0877 1.0870 1.0870 1.0869 1.0865 1.0922 1.0919 1.0956 1.0956 1.1005 1.1007 1.0757 1.0423 1.1060 0.0016 0.0013 0.0034 0.0066 0.0135 0.0198 0.0486 0.0762 0.1132 0.1447 0.1238 0.1088 0.1252 0.2701 0.4333 0.4201 0.2722 0.2744 0.4563 0.5141 0.4396 0.4602 1.1693 0.2069 0.2613 1.4177 1.4421 1.4759 0.3700 1.7181 1.0823 0.6420 0.4956 0.5012 0.6168 0.6265 1.9335 0.5356 0.5362 1.6392 0.6679 0.6832 0.8167 0.8423 3.0694 0.7837 0.7870 3.5899 3.5851 0.7780 0.7791 2.6121 1.3233 1.4408 1.2613 1.1052 1.1857 2.9458 0.8580 0.8587 0.9127 0.9202 1.7121 1.8486 1.5859 1.4890 1.3539 1.8921 6.1506 7.6834 2.7034 2.8391 2.8445 2.9164 3.1213 1.9934 4.9961 9.1333 6.5485 7.6649 8.7896 8.5303 9.3508 6.4842 5.7415 5.8840 6.2226 6.2224 6.2571 6.2696 6.3436 6.3546 6.4237 6.4352 6.4981 6.5118 7.4473 7.6204 8.8466 0.2418 0.1157 0.0543 0.4232 0.3907 1.4883 0.1752 1.0851 1.7658 0.9004 6.3730 0.0176 17.4476 0.0351 14.5436 4.7898 0.0012 0.0012 10.9410 2.1074 1.1557 51.0283 0.3079 220.3355 21.8450 0.9549 0.0414 48.6847 39.3236 5.9762 3.1907 53.3444 32.3574 121.8017 19.7829 73.8378 5.5425 0.6761 0.2706 0.3133 9.4949 0.0055 33.5444 33.2461 111.2019 0.1155 0.8891 2.8818 0.1398 2.0198 0.9815 157.9623 10.9191 5.2880 90.8459 19.8794 34.2857 93.4296 0.1400 0.8898 0.1922 0.0839 3.2244 19.9145 41.0556 1.2788 40.7979 55.5049 60.5574 0.9073 239.8198 9.6662 3.0066 8.0154 69.6449 140.3036 546.7738 312.5565 99.9806 45.2573 131.9436 190.4277 3.6129 494.0649 49.5921 27.7966 8.1476 12.3863 0.2451 0.7870 25.9218 21.2206 40.8564 36.0641 36.9580 29.3955 11.8572 30.0791 105.0020 7 7 7 7 7 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 0.00 0.00 -0.12 0.00 0.00 -0.17 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 0.21 0.00 0.00 -0.10 0.00 0.00 0.15 0.00 0.00 0.13 0.00 0.00 0.19 0.00 0.00 0.27 0.00 0.00 -0.05 0.00 0.00 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