Gaussian 09 GINC-KIMIK2034 CBGUSER 000284239 EM64L-G09RevD.01 30-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 240.1792999999999 0 1 AuxInfo=1/0/N:8,9,16,17,12,13,18,19,15,10,14,11,7,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,12.3,14.1,17.2,18.2/rA:35NN2N2NNN1CCCC3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s1s3s4;s10;s10;s2s3s5;;s12s15;s13s15;s15;s6s18;s8;s8;s8;s9;s9;s9;s12;s13;s16;s17;s4;s4;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25301.inp" -scrdir="/scratch/" chk=000284239.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 000284239 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 14 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 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 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 2 2 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 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 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 15 15 15 16 17 18 18 18 7 10 11 7 14 11 14 11 30 31 14 34 35 19 8 9 20 21 22 23 24 25 12 13 16 26 17 27 16 17 18 28 29 19 32 33 1.5561 1.4462 1.4067 1.4654 1.3214 1.3397 1.4285 1.4107 1.0181 1.0111 1.4036 1.0115 1.0111 1.1552 1.5345 1.5354 1.1007 1.0963 1.0937 1.0956 1.1008 1.0934 1.4061 1.4049 1.3948 1.0914 1.3951 1.0906 1.4026 1.403 1.5087 1.0901 1.0908 1.454 1.1192 1.118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 7 11 11 11 30 14 14 34 1 1 1 2 2 8 7 7 7 20 20 21 7 7 7 23 23 24 1 1 12 1 1 3 10 10 16 10 10 17 2 2 3 16 16 17 12 12 15 13 13 15 15 15 15 19 19 32 1 1 1 2 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 18 18 18 10 11 11 14 14 30 31 31 34 35 35 2 8 9 8 9 9 20 21 22 21 22 22 23 24 25 24 25 25 12 13 13 3 4 4 16 26 26 17 27 27 3 5 5 17 18 18 15 28 28 15 29 29 19 32 33 32 33 33 118.4528 119.6156 120.3737 121.8236 116.483 115.098 117.8577 113.5316 116.5152 116.68 115.0297 112.0717 108.3869 107.0457 108.6699 108.7225 111.9807 109.6105 111.8648 112.6834 106.24 107.7702 108.3902 111.8763 109.4909 112.3997 106.5828 108.6304 107.6083 120.4474 119.0925 120.4599 123.6876 118.8528 117.4586 119.5825 120.0022 120.4153 119.4715 120.2041 120.3238 125.7616 120.1138 114.092 119.8891 120.136 119.9714 120.2377 119.4125 120.349 120.3547 119.6125 120.0319 111.6981 109.7303 111.1451 109.7775 109.3399 104.93 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A60 A61 6 6 19 19 18 18 7 7 -1 -2 180.242 estimate D2E/DX2|estimate D2E/DX2 179.983 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 10 10 10 11 11 11 7 7 11 11 7 7 10 10 14 14 14 7 7 14 14 11 11 30 30 31 31 34 34 35 35 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 1 1 13 13 1 1 12 12 10 10 26 26 10 10 27 27 17 17 18 18 16 16 18 18 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 10 10 10 10 11 11 11 11 7 7 7 14 14 11 11 14 14 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18 2 8 9 2 8 9 12 13 12 13 3 4 3 4 1 8 9 3 5 1 4 2 5 1 3 1 3 2 3 2 3 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 16 26 16 26 17 27 17 27 15 28 15 28 15 29 15 29 12 28 12 28 13 29 13 29 19 32 33 19 32 33 -167.4909 -47.5705 73.3915 -1.6649 118.2555 -120.7826 97.3295 -82.8394 -68.3855 111.4456 6.1453 -173.4786 171.695 -7.9289 0.7479 -119.0071 118.874 -4.0044 173.7936 -8.8357 170.7931 7.9561 -169.9574 -169.9143 10.4384 -31.6494 148.7033 20.1712 -161.786 161.42 -20.5372 -175.5836 -58.0113 64.4115 -53.5583 64.0139 -173.5632 66.5581 -175.8696 -53.4468 52.9821 170.9097 -69.5545 -68.2767 49.6509 169.1868 171.6376 -70.4348 49.101 -179.4411 0.5901 0.7302 -179.2387 179.3506 -0.3846 -0.8183 179.4465 -0.2568 179.4114 179.7119 -0.6199 0.435 -179.2146 -179.8301 0.5204 -0.1219 -179.787 -179.4475 0.8873 0.0319 179.6799 179.3586 -0.9933 -117.9424 120.0795 4.4734 62.7325 -59.2456 -174.8517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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= 10731 NPrTT= 55062 LenC2= 9577 LenP2D= 31331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.23D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00090 0.00294 0.00327 0.00397 0.00644 0.01163 0.01542 0.01600 0.01632 0.01674 0.01736 0.01891 0.01913 0.02042 0.02085 0.02099 0.02109 0.02121 0.02206 0.02301 0.03249 0.04317 0.05373 0.05446 0.05769 0.05903 0.05963 0.06309 0.06847 0.07328 0.07694 0.08149 0.08801 0.14719 0.15530 0.15615 0.15950 0.15980 0.15993 0.16001 0.16005 0.16007 0.16018 0.16023 0.16046 0.16135 0.16220 0.16283 0.16420 0.16647 0.17984 0.21921 0.22868 0.23313 0.23717 0.24202 0.24479 0.25017 0.25903 0.26732 0.26961 0.28261 0.29244 0.29495 0.31235 0.31687 0.31867 0.33504 0.33611 0.33766 0.34115 0.34216 0.34463 0.34560 0.34668 0.34811 0.34835 0.34916 0.35358 0.36883 0.39373 0.40441 0.41571 0.42365 0.44257 0.44596 0.44876 0.45019 0.45711 0.45764 0.45872 0.46158 0.46328 0.48064 0.54420 0.56964 0.60208 1.21400 RFO step: Lambda=-8.13802236D-09. 1 2 0.00107935 0.00000076 0.00000056 0.00000017 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 A61 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 2.93095 2.72147 2.62693 2.77532 2.50943 2.53005 2.66924 2.60961 1.92131 1.92020 2.61551 1.91906 1.91847 2.25375 2.91111 2.93811 2.08298 2.08442 2.08605 2.08755 2.08582 2.08943 2.68276 2.68084 2.66198 2.06866 2.67044 2.06955 2.68087 2.67268 2.89793 2.07347 2.07089 2.78146 2.09267 2.09527 2.11924 2.03735 2.11785 2.04258 2.00730 2.03592 2.13313 2.11237 2.08077 2.07412 2.12670 1.92821 1.90782 1.88801 1.88844 1.91727 1.93436 1.87749 1.92658 1.96043 1.88262 1.90245 1.91223 1.92459 1.90153 1.94583 1.88792 1.90869 1.89411 2.09359 2.11348 2.07610 2.16058 2.06412 2.05814 2.10075 2.07423 2.10820 2.10327 2.08255 2.09737 2.22210 2.08922 1.97154 2.07657 2.06849 2.13801 2.10679 2.08453 2.09186 2.10283 2.08819 2.09216 2.00119 1.91819 1.91381 1.88805 1.88325 1.85326 3.14227 3.14373 -2.69587 -0.61971 1.48815 0.58565 2.66181 -1.51352 1.68868 -1.45766 -1.59928 1.53757 -0.26836 2.90176 3.01304 -0.10002 -0.52900 -2.61689 1.55253 0.16703 -3.00436 -0.12933 2.98383 0.20000 -2.91348 3.06350 -0.05127 -0.14131 3.02711 0.03962 -3.12771 -3.04245 0.07341 -3.08862 -1.03870 1.10103 -0.98794 1.06197 -3.08148 1.11519 -3.11808 -0.97834 1.01168 3.08116 -1.11204 -1.09433 0.97516 3.06514 3.10294 -1.11076 0.97922 -3.13608 0.00599 0.01016 -3.13096 3.13597 -0.00726 -0.01033 3.12963 -0.00220 3.14042 3.13890 -0.00166 0.00252 3.13892 -3.13742 -0.00102 -0.00568 3.13488 3.11992 -0.02270 0.00551 -3.13087 -3.11942 0.02738 2.97226 0.84133 -1.18962 -0.18592 -2.31685 1.93539 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 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0.00001 0.00003 0.00007 0.00007 0.00011 0.00001 0.00006 0.00021 0.00025 -0.00003 -0.00007 -0.00023 -0.00027 0.00112 0.00114 0.00119 0.00133 0.00134 0.00139 2.93091 2.72147 2.62694 2.77536 2.50942 2.53005 2.66928 2.60961 1.92132 1.92021 2.61552 1.91907 1.91848 2.25376 2.91109 2.93811 2.08297 2.08442 2.08605 2.08755 2.08582 2.08942 2.68280 2.68080 2.66195 2.06866 2.67048 2.06954 2.68091 2.67264 2.89795 2.07347 2.07089 2.78143 2.09268 2.09527 2.11930 2.03731 2.11785 2.04255 2.00728 2.03593 2.13311 2.11237 2.08077 2.07412 2.12667 1.92819 1.90777 1.88808 1.88843 1.91724 1.93438 1.87750 1.92658 1.96044 1.88263 1.90245 1.91221 1.92458 1.90149 1.94587 1.88792 1.90869 1.89412 2.09352 2.11355 2.07611 2.16059 2.06409 2.05817 2.10076 2.07420 2.10822 2.10326 2.08260 2.09733 2.22208 2.08926 1.97152 2.07657 2.06838 2.13812 2.10678 2.08455 2.09185 2.10283 2.08818 2.09216 2.00126 1.91812 1.91380 1.88804 1.88327 1.85326 3.14227 3.14367 -2.69546 -0.61936 1.48856 0.58589 2.66199 -1.51328 1.68950 -1.45679 -1.59829 1.53861 -0.26843 2.90157 3.01279 -0.10039 -0.52923 -2.61704 1.55237 0.16707 -3.00423 -0.12943 2.98384 0.20012 -2.91344 3.06359 -0.05129 -0.14149 3.02682 0.03945 -3.12781 -3.04223 0.07370 -3.08858 -1.03865 1.10106 -0.98796 1.06196 -3.08151 1.11516 -3.11811 -0.97839 1.01151 3.08097 -1.11223 -1.09449 0.97497 3.06495 3.10277 -1.11095 0.97904 -3.13603 0.00598 0.01015 -3.13101 3.13590 -0.00737 -0.01034 3.12958 -0.00220 3.14038 3.13896 -0.00165 0.00255 3.13898 -3.13735 -0.00092 -0.00567 3.13494 3.12013 -0.02245 0.00549 -3.13094 -3.11965 0.02711 2.97338 0.84247 -1.18843 -0.18460 -2.31551 1.93678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.006430 0.001079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.452254e-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 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 15 15 15 16 17 18 18 18 7 10 11 7 14 11 14 11 30 31 14 34 35 19 8 9 20 21 22 23 24 25 12 13 16 26 17 27 16 17 18 28 29 19 32 33 1.551 1.4401 1.3901 1.4686 1.3279 1.3388 1.4125 1.3809 1.0167 1.0161 1.3841 1.0155 1.0152 1.1926 1.5405 1.5548 1.1023 1.103 1.1039 1.1047 1.1038 1.1057 1.4197 1.4186 1.4087 1.0947 1.4131 1.0952 1.4187 1.4143 1.5335 1.0972 1.0959 1.4719 1.1074 1.1088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 7 7 10 7 11 11 11 30 14 14 34 1 1 1 2 2 8 7 7 7 20 20 21 7 7 7 23 23 24 1 1 12 1 1 3 10 10 16 10 10 17 2 2 3 16 16 17 12 12 15 13 13 15 15 15 15 19 19 32 1 1 1 2 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 18 18 18 10 11 11 14 14 30 31 31 34 35 35 2 8 9 8 9 9 20 21 22 21 22 22 23 24 25 24 25 25 12 13 13 3 4 4 16 26 26 17 27 27 3 5 5 17 18 18 15 28 28 15 29 29 19 32 33 32 33 33 121.4235 116.7318 121.3437 117.0315 115.01 116.6498 122.2191 121.03 119.2196 118.8383 121.8507 110.4785 109.3098 108.1747 108.1994 109.8514 110.8304 107.5724 110.385 112.3245 107.8663 109.0021 109.5625 110.2709 108.9494 111.4877 108.1697 109.3599 108.5248 119.954 121.0934 118.952 123.7924 118.2654 117.9229 120.3641 118.8447 120.7911 120.5084 119.3213 120.1702 127.3168 119.7034 112.9608 118.9787 118.5159 122.4987 120.7103 119.435 119.8547 120.483 119.6444 119.8719 114.6598 109.9042 109.6535 108.1771 107.9023 106.1841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A60 6 19 18 7 -1 180.0389 -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 10 10 10 11 11 11 7 7 11 11 7 7 10 10 14 14 14 7 7 14 14 11 11 30 30 31 31 34 34 35 35 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 1 1 13 13 1 1 12 12 10 10 26 26 10 10 27 27 17 17 18 18 16 16 18 18 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 10 10 10 10 11 11 11 11 7 7 7 14 14 11 11 14 14 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 2 8 9 2 8 9 12 13 12 13 3 4 3 4 1 8 9 3 5 1 4 2 5 1 3 1 3 2 3 2 3 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 16 26 16 26 17 27 17 27 15 28 15 28 15 29 15 29 12 28 12 28 13 29 13 29 19 32 33 19 32 -154.4618 -35.5069 85.2647 33.5553 152.5102 -86.7182 96.7545 -83.5176 -91.6318 88.0961 -15.3757 166.2588 172.6345 -5.731 -30.3097 -149.9368 88.9536 9.5701 -172.1372 -7.4099 170.9608 11.4591 -166.9304 175.5254 -2.9373 -8.0966 173.4407 2.2701 -179.2045 -174.3193 4.2061 -176.9648 -59.5134 63.0844 -56.6049 60.8465 -176.5558 63.8959 -178.6527 -56.055 57.9648 176.5376 -63.7154 -62.7002 55.8726 175.6196 177.7853 -63.6419 56.1051 -179.6842 0.3432 0.582 -179.3906 179.6777 -0.4161 -0.5917 179.3145 -0.1261 179.9328 179.8459 -0.0952 0.1444 179.8466 -179.761 -0.0587 -0.3255 179.6154 178.7583 -1.3008 0.3159 -179.3857 -178.7295 1.5688 170.2977 48.2045 -68.1601 -10.6526 -132.7459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.1792999999999 AuxInfo=1/0/N:8,9,16,17,12,13,18,19,15,10,14,11,7,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,12.3,14.1,17.2,18.2/rA:35NN2N2NNN1CCCC3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s1s3s4;s10;s10;s2s3s5;;s12s15;s13s15;s15;s6s18;s8;s8;s8;s9;s9;s9;s12;s13;s16;s17;s4;s4;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.506539 0.000000 2.421567 2.448033 0.000000 2.425657 4.211985 2.351061 0.000000 4.161966 2.361613 2.376503 4.708495 0.000000 7.143881 9.017988 9.522872 8.286467 11.163226 0.000000 1.556104 1.465437 2.931394 3.851876 3.723053 7.556983 0.000000 2.506511 2.437609 4.023411 4.694190 4.572517 7.093181 1.534512 0.000000 2.485878 2.439130 3.971173 4.759555 4.645875 7.315575 1.535386 2.544772 0.000000 1.446217 3.827416 3.721841 2.823916 5.580042 5.808339 2.580193 2.947393 3.157330 0.000000 1.406678 2.805421 1.339674 1.410654 3.586047 8.276244 2.561962 3.575442 3.575609 2.475395 0.000000 2.475808 4.631305 4.390241 3.199287 6.218154 5.577034 3.489292 3.315796 4.339711 1.406100 3.177337 0.000000 2.457893 4.680351 4.703113 3.702225 6.552804 5.062128 3.346826 3.835476 3.269897 1.404936 3.484037 2.440050 0.000000 2.765476 1.321356 1.428508 3.641889 1.403625 9.789217 2.436308 3.463740 3.464237 4.193288 2.354178 4.919508 5.151770 0.000000 4.241466 6.529770 6.420878 4.899104 8.351586 3.465244 5.161398 5.015187 5.383431 2.795329 5.105991 2.425524 2.427500 6.976511 0.000000 3.747718 5.949104 5.738435 4.270353 7.610788 4.496669 4.703121 4.380461 5.317408 2.420552 4.476675 1.394816 2.806941 6.300902 1.402590 0.000000 3.735100 5.986333 5.979954 4.657526 7.884955 3.840631 4.597702 4.782424 4.490011 2.418407 4.698082 2.804158 1.395079 6.482567 1.402967 2.428325 0.000000 5.750119 8.016354 7.904299 6.253369 9.853391 2.609127 6.628957 6.370450 6.764540 4.303989 6.580988 3.806910 3.806948 8.482285 1.508683 2.523517 2.521753 0.000000 6.431960 8.488118 8.745319 7.339919 10.521458 1.155170 7.040196 6.655174 6.954650 5.029961 7.458924 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0.00113 0.22586 0.30737 1.15964 0.83050 0.87166 0.72591 0.95225 1.02029 0.98884 0.06258 0.19256 0.35614 1.15919 0.83117 0.83160 0.75606 1.01261 0.93940 1.17053 0.19255 0.19500 0.50714 1.15918 0.83121 0.83216 0.74343 0.93963 0.99480 1.19245 0.18525 0.15321 0.54796 1.16035 0.82966 0.94825 0.72289 0.88508 1.00982 0.85203 0.19715 0.17164 0.20301 1.17459 0.81384 0.75365 0.47027 0.81346 0.75011 0.91595 0.00675 0.02795 0.07024 1.17423 0.81421 0.72956 0.67889 0.92149 0.91361 0.89090 0.18982 0.22012 0.16797 1.17424 0.81421 0.72988 0.67661 0.92839 0.92575 0.86908 0.21356 0.23828 0.14168 1.17436 0.81397 0.75756 0.38550 0.82114 0.81955 0.94137 -0.11972 0.22787 -0.15431 1.17448 0.81438 0.78218 0.20609 0.89049 0.83203 0.78551 0.06649 0.08495 0.18140 1.17437 0.81396 0.75555 0.52326 0.93377 0.76181 0.93118 0.06136 0.21245 0.15185 1.17437 0.81395 0.75392 0.54002 0.92991 0.76197 0.93629 0.02159 0.23592 0.18184 1.17445 0.81442 0.77931 0.26753 0.85599 0.87364 0.79090 0.03040 0.27289 0.19427 1.17436 0.81402 0.75593 0.37277 0.88056 0.78941 0.93018 -0.15020 0.19958 -0.26172 1.17436 0.81401 0.75173 0.55577 0.92886 0.77042 0.93179 0.11516 0.24879 0.15240 1.17434 0.81401 0.75046 0.55475 0.93326 0.76976 0.93158 0.09684 0.22871 0.10440 1.17417 0.81420 0.72225 0.70999 0.89270 0.87852 0.95137 0.08932 0.13486 0.23786 1.17459 0.81379 0.78267 0.29677 0.83303 0.90662 0.80888 0.18605 0.13794 0.20084 0.50832 0.24338 0.51324 0.26021 0.51482 0.26630 0.51334 0.26093 0.50842 0.24536 0.51715 0.25896 0.51382 0.22036 0.51508 0.21602 0.51806 0.23994 0.51668 0.23343 0.49103 0.18213 0.49960 0.18796 0.49797 0.24185 0.50020 0.24383 0.49835 0.19703 0.49771 0.19546 -0.2182 -4.6683 0.3953 4.6900 -124.5402 -110.2538 -108.3629 16.3349 10.6009 -2.3032 -10.1545 4.1318 6.0227 16.3349 10.6009 -2.3032 193.7850 -44.9002 -4.3323 19.3008 -108.0541 -19.5254 -27.6837 -3.6100 0.8616 7.2534 -6653.0411 -999.8955 -545.2938 571.3183 396.8214 -54.9195 -97.3876 114.6462 -74.3969 -1400.4939 -1227.9033 -300.2896 -68.6282 48.7748 6.7550 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 0 240.1792999999999 AuxInfo=1/0/N:8,9,16,17,12,13,18,19,15,10,14,11,7,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,12.3,14.1,17.2,18.2/rA:35NN2N2NNN1CCCC3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s1s3s4;s10;s10;s2s3s5;;s12s15;s13s15;s15;s6s18;s8;s8;s8;s9;s9;s9;s12;s13;s16;s17;s4;s4;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.481192 0.000000 2.407319 2.456168 0.000000 2.378561 4.176147 2.330471 0.000000 4.087093 2.345316 2.331544 4.636949 0.000000 7.405932 9.695873 9.443774 7.641658 11.469625 0.000000 1.550994 1.468636 2.864821 3.766759 3.668991 8.300385 0.000000 2.521678 2.437874 4.234287 4.886656 4.750076 8.146050 1.540492 0.000000 2.515407 2.474882 3.549225 4.353662 4.355271 8.267225 1.554782 2.548312 0.000000 1.440140 3.792379 3.712417 2.795893 5.501273 6.050632 2.609339 2.935651 3.340488 0.000000 1.390110 2.797136 1.338843 1.380944 3.528634 8.123091 2.505522 3.751046 3.255124 2.467615 0.000000 2.476103 4.510066 4.526168 3.518697 6.150343 6.013796 3.520661 3.375013 4.548713 1.419655 3.354772 0.000000 2.489326 4.770804 4.599819 3.390659 6.507577 4.996772 3.428294 3.771194 3.554781 1.418642 3.342986 2.444956 0.000000 2.716596 1.327935 1.412500 3.589237 1.384069 10.100252 2.386002 3.613369 3.199260 4.143059 2.320926 4.887395 5.130971 0.000000 4.290890 6.545835 6.468816 4.938126 8.324450 3.586713 5.266504 5.023973 5.745065 2.850796 5.155284 2.457248 2.454587 6.981646 0.000000 3.767542 5.864818 5.860674 4.534720 7.557067 4.940842 4.766754 4.426162 5.609227 2.453879 4.622929 1.408660 2.818602 6.283576 1.418656 0.000000 3.781420 6.072034 5.922550 4.440839 7.854821 3.634520 4.703950 4.738767 4.844624 2.458652 4.619402 2.823401 1.413137 6.479391 1.414320 2.440709 0.000000 5.823276 8.046079 7.981780 6.338289 9.843925 2.664517 6.755555 6.378015 7.179984 4.383455 6.661968 3.844922 3.877881 8.507709 1.533518 2.538006 2.585068 0.000000 6.611640 8.896402 8.718612 6.962157 10.689983 1.192632 7.531596 7.287448 7.685629 5.202225 7.385751 4.983516 4.331616 9.326588 2.530145 3.822365 2.920553 1.471885 0.000000 3.465901 2.622008 4.827515 5.810021 4.872819 9.005346 2.147885 1.102263 2.785387 4.008659 4.578619 4.463819 4.733053 3.937929 6.019511 5.465686 5.691176 7.316439 8.185449 0.000000 2.760026 2.700122 4.345252 4.944790 4.778728 8.397002 2.184843 1.103026 3.510457 3.086049 3.876670 3.080076 4.189057 3.737705 5.039530 4.162097 5.040635 6.350423 7.432561 1.782603 0.000000 2.818901 3.417977 4.916922 5.130155 5.735246 7.221711 2.209883 1.103888 2.794785 2.713136 4.187782 3.136857 3.229237 4.512107 4.286250 3.906971 3.985138 5.552811 6.391772 1.796086 1.802952 0.000000 2.736423 2.757567 3.115205 3.986868 4.086353 8.583233 2.197224 3.507915 1.104685 3.709152 2.999827 5.025204 3.836384 3.021761 6.204518 6.119937 5.195118 7.661874 8.075217 3.793413 4.354248 3.806877 0.000000 3.475354 2.682780 4.249044 5.374445 4.505884 9.111027 2.179498 2.807984 1.103768 4.326150 4.191194 5.426752 4.562113 3.579163 6.642601 6.479131 5.780133 8.033875 8.543128 2.591945 3.815498 3.155966 1.788596 0.000000 2.803272 3.441661 4.327214 4.609334 5.406406 7.351861 2.213432 2.787004 1.105679 3.140569 3.735694 4.378371 2.958541 4.179755 5.112241 5.213923 4.101753 6.459699 6.839236 3.137488 3.802399 2.577628 1.803514 1.793409 0.000000 2.682453 4.258965 4.359770 3.706594 5.721129 7.029080 3.584553 3.370961 4.880818 2.171001 3.398315 1.094685 3.432409 4.588414 3.452699 2.182070 3.918033 4.719496 5.958408 4.399117 2.754929 3.431738 5.363174 5.667355 4.929991 0.000000 2.713017 4.744870 4.503029 3.494827 6.392050 5.430827 3.431638 4.054309 3.100644 2.175677 3.386114 3.436291 1.095158 5.046807 3.446400 3.913742 2.179884 4.762356 4.968178 4.879466 4.683118 3.586034 3.188167 4.109803 2.427546 4.333790 0.000000 4.643895 6.569666 6.610739 5.322995 8.188509 5.344395 5.590198 5.094387 6.562211 3.443772 5.438756 2.169653 3.915810 6.987363 2.183176 1.097232 3.437148 2.725984 4.164985 6.087147 4.636701 4.630032 7.110916 7.381627 6.216803 2.508306 5.010937 0.000000 4.661555 6.895022 6.705044 5.176188 8.670629 2.936551 5.493123 5.572410 5.367623 3.447718 5.430174 3.919235 2.174815 7.296411 2.178332 3.436670 1.095868 2.805287 2.554957 6.444681 5.991159 4.747524 5.648287 6.262149 4.493022 5.013835 2.505571 4.347068 0.000000 3.281702 4.711537 2.479723 1.016716 4.673303 8.414110 4.548429 5.751583 5.094744 3.807570 2.049447 4.440000 4.368522 3.869422 5.846932 5.425934 5.371961 7.190216 7.776821 6.620961 5.769185 6.081737 4.577980 6.062854 5.448119 4.511338 4.391559 6.139963 6.050711 0.000000 2.610656 4.805060 3.264932 1.016126 5.562732 6.676950 4.116741 5.050576 4.624696 2.472167 2.106131 3.127429 2.797541 4.422011 4.125895 3.894496 3.639716 5.458708 6.016459 6.052490 5.125790 5.079863 4.366984 5.705389 4.640915 3.557699 3.036405 4.720218 4.338911 1.769558 0.000000 6.279202 8.540452 8.286006 6.509941 10.186016 3.188833 7.346085 7.012721 7.913724 4.866934 6.976269 4.119890 4.551434 8.895358 2.175844 2.757654 3.365148 1.107392 2.099931 7.998434 6.844384 6.290554 8.342225 8.810451 7.283834 4.849846 5.486467 2.613507 3.668869 7.275033 5.616752 0.000000 6.259021 8.291652 8.527132 7.089543 10.223621 3.184442 6.998734 6.381230 7.456749 4.850038 7.244532 4.201190 4.453044 8.895601 2.173658 2.889856 3.242017 1.108772 2.097414 7.230027 6.316417 5.493169 8.071213 8.206429 6.718333 4.978874 5.348356 2.868439 3.477428 7.987033 6.279610 1.772048 0.000000 4.711771 2.552146 3.269738 5.562019 1.015524 12.102527 4.002034 4.866320 4.655497 6.109404 4.372365 6.708692 7.131444 2.078269 8.911931 8.111900 8.468954 10.420949 11.302742 4.769664 4.888654 5.915226 4.528514 4.574520 5.740031 6.229689 7.021583 8.707135 9.290685 5.661843 6.450238 10.802945 10.712859 0.000000 4.607605 3.251546 2.460663 4.644816 1.015213 11.875640 4.458806 5.619310 5.107285 5.988746 3.769560 6.615248 6.977035 2.074078 8.777387 8.006677 8.312313 10.288345 11.113686 5.831565 5.597727 6.564869 4.683631 5.353806 6.123987 6.171139 6.849446 8.619523 9.117306 4.459333 5.634783 10.555956 10.747161 1.774838 0.000000 0.9761918 0.1793296 0.1724619 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= 214 214 214 214 214 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 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 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 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= 10731 NPrTT= 55062 LenC2= 9534 LenP2D= 31183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.46D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 214 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -831.988756207501 -831.969349679328 0.019406528173 -832.218204101978 -0.248854422649 -832.318824900025 -0.100620798048 -832.367475495709 -0.048650595684 -832.371374525131 -0.003899029422 -832.372816387943 -0.001441862812 -832.372898509238 -0.000082121296 -832.372909011559 -0.000010502320 -832.372852505738 0.000056505821 -832.372851448604 0.000001057134 -832.372853073698 -0.000001625094 -832.372853116325 -0.000000042627 -832.372853147166 -0.000000030841 -832.372853148140 -0.000000000974 -832.372853148436 -0.000000000296 -832.372853148488 -0.000000000051 -832.372853148481 0.000000000007 -832.372853148 18 8.286579394917e+02 -4.697098038496e+03 1.656098140599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.58373684e-02 -1.83663456e+00 1.55505335e-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 7 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 0.002486463 -0.016101433 -0.010067491 0.006513512 0.001916754 -0.002834097 0.003771531 0.001657375 -0.006202420 0.006184059 0.012556829 0.009229127 -0.010642270 -0.002435228 0.010535704 -0.040419503 0.071207176 0.025587548 0.007158521 -0.009730563 0.003770095 0.000901712 0.008207589 -0.003917011 0.002745867 0.009614480 0.004652569 0.019141163 -0.000327979 0.002759380 0.003686363 0.004835046 0.000575343 0.005971110 -0.000537924 -0.005353273 0.001221232 0.001436424 0.005955842 -0.010388951 -0.004593434 -0.000743204 -0.003202637 -0.002092851 -0.002717106 -0.002955675 -0.001652557 -0.005403851 -0.004878127 0.000613034 0.006023699 -0.007826361 -0.018834495 -0.007422779 0.029638655 -0.062466455 -0.021559462 0.002102876 0.001169886 0.003057648 0.002121727 -0.004651486 -0.003266045 -0.006876302 -0.000061952 0.002257410 0.002686019 -0.005594929 0.001490685 0.001223707 0.002351228 -0.002263253 -0.007212133 0.000960658 -0.000531500 0.002241169 0.000123115 -0.000660304 0.002153109 -0.000562168 0.000982129 -0.002684448 -0.000686353 -0.003142082 -0.002631633 0.000086102 0.002878706 0.007121976 0.001914673 -0.004118129 -0.012505566 0.001203858 0.000698327 -0.000307934 0.006784612 -0.001928723 0.002356315 0.003609700 0.006366324 0.000476612 0.010230109 -0.002222052 0.000627841 -0.010148841 -0.002467751 0.071207176 0.012347567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -832.388362404313 -832.388413105908 -0.000050701595 -832.388410243452 0.000002862455 -832.388407849019 0.000002394433 -832.388410987945 -0.000003138926 -832.388410998767 -0.000000010822 -832.388411045657 -0.000000046890 -832.388411050030 -0.000000004374 -832.388411050468 -0.000000000438 -832.388411050709 -0.000000000241 -832.388411050697 0.000000000012 -832.388411051 11 8.282460871494e+02 -4.683707027831e+03 1.649672912678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.028456 -14.028127 -14.017940 -13.988609 -13.963912 -13.945669 -10.008969 -9.974406 -9.970380 -9.967634 -9.964352 -9.964008 -9.950296 -9.932260 -9.929918 -9.929141 -9.929004 -9.876582 -9.875418 -0.925156 -0.860076 -0.852027 -0.837135 -0.804634 -0.781161 -0.771434 -0.738614 -0.701325 -0.682963 -0.667404 -0.615337 -0.590801 -0.577981 -0.559209 -0.552661 -0.516581 -0.495645 -0.488574 -0.480650 -0.460174 -0.453217 -0.440201 -0.432700 -0.421988 -0.413390 -0.402134 -0.397864 -0.390025 -0.386333 -0.358019 -0.348690 -0.347867 -0.332812 -0.331452 -0.326458 -0.315259 -0.313561 -0.307984 -0.305305 -0.304721 -0.300012 -0.252364 -0.248820 -0.240768 -0.216818 -0.192910 -0.175122 -0.163138 -0.068255 -0.063692 -0.028444 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1.057899 1.079998 1.103836 1.134561 1.147526 1.161200 1.174526 1.177774 1.194974 1.238415 1.282367 1.294171 1.313599 1.348875 1.352832 1.394019 1.406508 1.480776 1.512135 1.520441 1.565468 22.301022 22.427294 22.472722 22.485883 22.526453 22.558820 22.563109 22.600806 22.650274 22.652714 22.659834 22.702550 22.765599 31.469836 31.475728 31.486816 31.567547 31.589970 31.593144 22.047828 22.045344 22.045654 22.046240 22.046037 22.046337 15.958826 15.958702 15.962397 15.956237 15.956107 15.949083 15.955927 15.954616 15.954235 15.953915 15.954230 15.955629 15.955053 1.796284 1.885133 2.193002 1.881613 1.602145 1.899747 2.003543 1.623979 1.606011 1.643264 1.702393 1.349518 1.764497 1.437168 1.590960 1.581481 1.345378 1.314155 1.518243 1.492376 1.482521 1.417576 0.996584 1.430866 1.369303 1.341465 1.714074 1.198136 1.232957 1.142951 1.490598 1.034077 1.233853 1.098598 1.342410 1.273606 1.373093 1.935436 1.338211 1.469255 1.430017 1.266960 1.142446 1.283633 1.902400 1.805427 1.791942 1.859087 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2.876930 3.017048 3.014261 2.874665 2.745691 2.731497 2.670691 2.786345 2.627077 2.704878 2.612953 2.647806 2.654342 2.710655 3.075860 3.055260 2.972279 3.554556 3.433926 2.907727 3.521331 3.276075 3.841886 3.966707 4.292258 57.407817 57.396612 57.401728 57.413450 57.410054 57.410460 57.412604 57.397406 57.384960 57.378346 57.395962 57.398315 57.383480 80.071113 80.060793 80.073135 80.071553 80.070637 80.071707 8.282460871494D+02 PT8768.600S 2018-03-30T04:36:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N N N N N N 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 -0.311314 -0.086575 -0.160372 -0.595244 -0.579276 0.020129 0.203181 -0.700785 -0.711675 0.332715 0.182010 -0.319559 -0.349779 -0.053813 0.495111 -0.443285 -0.358116 -0.605245 -0.141178 0.248299 0.226553 0.218881 0.225738 0.246221 0.223887 0.265821 0.268898 0.242001 0.249889 0.326848 0.312439 0.260178 0.255964 0.304621 0.306833 0.00000 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.02846 -14.02813 -14.01794 -13.98861 -13.96391 -13.94567 -10.00897 -9.97441 -9.97038 -9.96763 -9.96435 -9.96401 -9.95030 -9.93226 -9.92992 -9.92914 -9.92900 -9.87658 -9.87542 -0.92516 -0.86008 -0.85203 -0.83713 -0.80463 -0.78116 -0.77143 -0.73861 -0.70133 -0.68296 -0.66740 -0.61534 -0.59080 -0.57798 -0.55921 -0.55266 -0.51658 -0.49565 -0.48857 -0.48065 -0.46017 -0.45322 -0.44020 -0.43270 -0.42199 -0.41339 -0.40213 -0.39786 -0.39003 -0.38633 -0.35802 -0.34869 -0.34787 -0.33281 -0.33145 -0.32646 -0.31526 -0.31356 -0.30798 -0.30531 -0.30472 -0.30001 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-0.00002 -0.00411 0.01508 -0.01561 -0.00462 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15912 0.83106 0.80618 0.75886 0.93176 0.95315 1.20755 0.08861 0.13449 0.44177 1.15967 0.83046 0.86952 0.74504 0.91077 1.03280 1.00451 0.02718 0.20705 0.30852 1.15962 0.83050 0.87066 0.72664 0.94603 1.03284 0.99185 0.05833 0.22535 0.33247 1.15904 0.83134 0.81890 0.73584 0.99491 0.97031 1.19467 0.18421 0.21725 0.52704 1.15906 0.83136 0.82048 0.72512 0.96124 1.00683 1.18625 0.20974 0.19936 0.51460 1.16045 0.82960 0.95418 0.75390 0.88585 0.82663 0.99364 0.20423 0.22419 0.17949 1.17459 0.81388 0.74954 0.48302 0.81448 0.76032 0.89873 0.00745 0.02637 0.08315 1.17424 0.81420 0.72800 0.69039 0.91209 0.90480 0.89807 0.18544 0.21072 0.18752 1.17427 0.81423 0.72814 0.68050 0.91958 0.92041 0.86361 0.21464 0.22498 0.14367 1.17437 0.81400 0.75599 0.40111 0.82367 0.81489 0.93257 -0.12295 0.22083 -0.14448 1.17444 0.81436 0.78363 0.16677 0.90021 0.83776 0.79065 0.04177 0.09292 0.16799 1.17441 0.81397 0.75502 0.54615 0.92755 0.75587 0.92360 0.08678 0.21948 0.15131 1.17440 0.81397 0.75271 0.54991 0.92002 0.75973 0.93162 0.02447 0.24431 0.17115 1.17444 0.81437 0.78127 0.24262 0.85400 0.88338 0.79262 0.02420 0.24998 0.20598 1.17440 0.81401 0.75500 0.41201 0.86897 0.78259 0.92425 -0.11948 0.19844 -0.23826 1.17437 0.81405 0.74938 0.56591 0.92041 0.77303 0.92444 0.06038 0.24958 0.13359 1.17438 0.81398 0.74972 0.58708 0.92723 0.76200 0.92684 0.09417 0.23416 0.11720 1.17419 0.81420 0.72624 0.67943 0.88047 0.95980 0.87318 0.08461 0.20248 0.13396 1.17465 0.81375 0.78643 0.33330 0.83001 0.77684 0.89661 0.19258 0.21563 0.13493 0.50848 0.24894 0.51058 0.26242 0.51132 0.28384 0.51014 0.25727 0.50783 0.25601 0.51241 0.27833 0.51228 0.22534 0.51269 0.22633 0.51499 0.25089 0.51229 0.23125 0.48685 0.17849 0.48941 0.17056 0.50207 0.23556 0.50076 0.22897 0.49143 0.19256 0.49064 0.18905 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 N 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 -0.312550 -0.095512 -0.174290 -0.633516 -0.614039 -0.012151 0.188463 -0.705497 -0.684040 0.329995 0.229498 -0.354135 -0.342286 -0.022851 0.428081 -0.365146 -0.386750 -0.528564 -0.154729 0.242576 0.226996 0.204840 0.232590 0.236167 0.209262 0.262376 0.260973 0.234122 0.256463 0.334663 0.340031 0.262371 0.270270 0.316011 0.320310 0.00000 -2.48548351e-01 -6.68596988e-01 -1.03968467e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6317 -1.6994 -2.6426 3.2048 -126.5199 -107.5890 -112.4514 -4.5070 17.6117 2.9807 -10.9998 7.9311 3.0687 -4.5070 17.6117 2.9807 213.8287 -0.0038 -42.3595 2.7678 15.6543 -145.5223 8.6296 9.1127 -1.6925 -13.5495 -7136.7692 -925.7944 -708.3227 -483.4288 698.0401 -350.4768 0.4582 221.2995 49.9291 -1304.5763 -1432.8575 -301.0381 108.6264 77.9098 -115.8443 0 -832.3884111 5.957E-9 8.904E-6 -8.1780971,5.8965823,2.2815147,-3.350815,13.093895,2.216088 C01 [X(C13H16N6)] -0.2485484 -0.668597 -1.0396847 @ -0.000007973 0.000013480 -0.000012632 0.000009778 -0.000004485 -0.000005796 -0.000001776 -0.000002811 0.000000816 -0.000000621 0.000003675 -0.000002203 0.000003430 -0.000000176 0.000007518 -0.000002437 -0.000005989 0.000008459 -0.000008334 -0.000000834 0.000010195 0.000004706 -0.000005645 0.000005467 -0.000002411 -0.000001781 -0.000001862 -0.000003039 0.000003640 0.000031710 0.000011256 -0.000006345 -0.000000049 -0.000024309 -0.000009010 -0.000014785 0.000031995 -0.000001070 -0.000013451 -0.000008460 0.000010997 -0.000013622 0.000001462 0.000017625 0.000039580 0.000016580 -0.000001100 -0.000012707 -0.000012164 -0.000010911 -0.000013363 -0.000012271 -0.000006972 0.000010909 0.000004350 0.000005824 -0.000016139 -0.000001968 0.000000824 -0.000000019 -0.000002297 0.000001160 -0.000001725 -0.000003174 0.000000534 0.000000139 0.000001270 -0.000001388 -0.000000416 0.000001682 0.000000865 -0.000000676 0.000001735 0.000000254 0.000002066 0.000002553 0.000002396 0.000001974 -0.000004823 -0.000002270 0.000002237 -0.000003205 0.000002370 -0.000000760 0.000002571 0.000002682 0.000001229 0.000002288 -0.000000619 -0.000001811 -0.000001024 0.000000581 -0.000000110 0.000002188 -0.000004354 -0.000001309 0.000001327 -0.000002488 0.000001206 0.000000675 0.000002453 -0.000004601 0.000000440 -0.000001111 -0.000005466 240.1792999999999 AuxInfo=1/0/N:8,9,16,17,12,13,18,19,15,10,14,11,7,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,12.3,14.1,17.2,18.2/rA:35NN2N2NNN1CCCC3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s1s3s4;s10;s10;s2s3s5;;s12s15;s13s15;s15;s6s18;s8;s8;s8;s9;s9;s9;s12;s13;s16;s17;s4;s4;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000284239 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H16N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.1792999999999 0 1 AuxInfo=1/0/N:8,9,16,17,12,13,18,19,15,10,14,11,7,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,12.3,14.1,17.2,18.2/rA:35NN2N2NNN1CCCC3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s1s3s4;s10;s10;s2s3s5;;s12s15;s13s15;s15;s6s18;s8;s8;s8;s9;s9;s9;s12;s13;s16;s17;s4;s4;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32536.inp" -scrdir="/scratch/" chk=000284239-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 000284239 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 14 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 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 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 2 2 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 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| 0.000166 0.000048 0.140037 0.028913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.356125e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1373.3996212563 222 520 222 68 68 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 0 240.1792999999999 AuxInfo=1/0/N:8,9,16,17,12,13,18,19,15,10,14,11,7,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,12.3,14.1,17.2,18.2/rA:35NN2N2NNN1CCCC3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s1s3s4;s10;s10;s2s3s5;;s12s15;s13s15;s15;s6s18;s8;s8;s8;s9;s9;s9;s12;s13;s16;s17;s4;s4;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.481193 0.000000 2.407319 2.456168 0.000000 2.378561 4.176147 2.330471 0.000000 4.087093 2.345315 2.331543 4.636949 0.000000 7.405931 9.695873 9.443773 7.641658 11.469625 0.000000 1.550994 1.468636 2.864820 3.766759 3.668990 8.300384 0.000000 2.521678 2.437874 4.234287 4.886656 4.750076 8.146049 1.540493 0.000000 2.515408 2.474883 3.549226 4.353662 4.355271 8.267224 1.554782 2.548312 0.000000 1.440139 3.792379 3.712417 2.795893 5.501273 6.050632 2.609339 2.935651 3.340487 0.000000 1.390111 2.797136 1.338843 1.380944 3.528634 8.123091 2.505521 3.751046 3.255124 2.467615 0.000000 2.476102 4.510066 4.526169 3.518697 6.150343 6.013796 3.520661 3.375013 4.548713 1.419655 3.354773 0.000000 2.489326 4.770804 4.599819 3.390660 6.507577 4.996771 3.428294 3.771194 3.554781 1.418643 3.342987 2.444957 0.000000 2.716597 1.327935 1.412500 3.589237 1.384068 10.100252 2.386002 3.613369 3.199261 4.143059 2.320926 4.887396 5.130972 0.000000 4.290890 6.545836 6.468817 4.938126 8.324450 3.586712 5.266504 5.023974 5.745065 2.850796 5.155285 2.457248 2.454588 6.981647 0.000000 3.767541 5.864818 5.860674 4.534719 7.557067 4.940842 4.766754 4.426162 5.609226 2.453879 4.622929 1.408659 2.818602 6.283576 1.418657 0.000000 3.781420 6.072035 5.922550 4.440840 7.854821 3.634520 4.703950 4.738767 4.844623 2.458652 4.619402 2.823401 1.413138 6.479392 1.414319 2.440708 0.000000 5.823276 8.046079 7.981780 6.338289 9.843925 2.664516 6.755555 6.378015 7.179984 4.383455 6.661969 3.844922 3.877881 8.507709 1.533517 2.538006 2.585068 0.000000 6.611639 8.896402 8.718612 6.962157 10.689983 1.192632 7.531596 7.287448 7.685628 5.202225 7.385751 4.983516 4.331616 9.326588 2.530144 3.822365 2.920552 1.471885 0.000000 3.465901 2.622008 4.827514 5.810020 4.872819 9.005345 2.147885 1.102263 2.785388 4.008659 4.578619 4.463819 4.733054 3.937928 6.019511 5.465685 5.691176 7.316440 8.185448 0.000000 2.760026 2.700123 4.345253 4.944790 4.778729 8.397002 2.184843 1.103026 3.510457 3.086048 3.876670 3.080076 4.189057 3.737706 5.039530 4.162097 5.040635 6.350423 7.432561 1.782603 0.000000 2.818901 3.417978 4.916922 5.130155 5.735246 7.221711 2.209884 1.103888 2.794786 2.713136 4.187782 3.136857 3.229237 4.512108 4.286250 3.906970 3.985138 5.552810 6.391772 1.796086 1.802951 0.000000 2.736423 2.757567 3.115205 3.986868 4.086353 8.583232 2.197224 3.507915 1.104685 3.709152 2.999827 5.025205 3.836383 3.021762 6.204518 6.119936 5.195118 7.661874 8.075217 3.793414 4.354249 3.806878 0.000000 3.475354 2.682780 4.249044 5.374445 4.505884 9.111026 2.179498 2.807984 1.103768 4.326149 4.191194 5.426752 4.562113 3.579164 6.642601 6.479131 5.780133 8.033875 8.543127 2.591945 3.815498 3.155966 1.788596 0.000000 2.803272 3.441661 4.327214 4.609335 5.406406 7.351861 2.213432 2.787004 1.105678 3.140569 3.735695 4.378372 2.958541 4.179755 5.112242 5.213923 4.101753 6.459700 6.839236 3.137488 3.802399 2.577629 1.803514 1.793408 0.000000 2.682453 4.258966 4.359771 3.706593 5.721130 7.029078 3.584553 3.370961 4.880818 2.171000 3.398315 1.094685 3.432409 4.588414 3.452698 2.182069 3.918032 4.719496 5.958407 4.399116 2.754929 3.431738 5.363174 5.667355 4.929992 0.000000 2.713017 4.744870 4.503029 3.494827 6.392050 5.430827 3.431638 4.054309 3.100643 2.175677 3.386114 3.436291 1.095158 5.046807 3.446400 3.913742 2.179884 4.762356 4.968178 4.879466 4.683117 3.586035 3.188167 4.109802 2.427547 4.333790 0.000000 4.643895 6.569666 6.610738 5.322995 8.188509 5.344395 5.590198 5.094387 6.562211 3.443772 5.438756 2.169652 3.915810 6.987363 2.183176 1.097232 3.437148 2.725984 4.164985 6.087147 4.636701 4.630031 7.110916 7.381626 6.216803 2.508306 5.010937 0.000000 4.661555 6.895022 6.705044 5.176188 8.670629 2.936551 5.493123 5.572410 5.367623 3.447718 5.430175 3.919235 2.174815 7.296411 2.178332 3.436669 1.095868 2.805286 2.554956 6.444681 5.991159 4.747524 5.648287 6.262149 4.493023 5.013834 2.505571 4.347067 0.000000 3.281702 4.711537 2.479723 1.016715 4.673303 8.414109 4.548429 5.751582 5.094744 3.807570 2.049447 4.440000 4.368521 3.869421 5.846932 5.425934 5.371961 7.190215 7.776820 6.620960 5.769184 6.081737 4.577980 6.062853 5.448119 4.511338 4.391559 6.139962 6.050710 0.000000 2.610657 4.805061 3.264933 1.016126 5.562733 6.676950 4.116741 5.050577 4.624697 2.472168 2.106132 3.127430 2.797542 4.422012 4.125895 3.894496 3.639716 5.458708 6.016459 6.052491 5.125791 5.079864 4.366984 5.705389 4.640916 3.557699 3.036406 4.720218 4.338911 1.769558 0.000000 6.279202 8.540453 8.286006 6.509942 10.186016 3.188833 7.346085 7.012721 7.913724 4.866934 6.976269 4.119890 4.551435 8.895359 2.175844 2.757654 3.365148 1.107392 2.099931 7.998434 6.844384 6.290554 8.342225 8.810451 7.283835 4.849845 5.486468 2.613507 3.668869 7.275033 5.616753 0.000000 6.259021 8.291652 8.527132 7.089543 10.223621 3.184442 6.998733 6.381230 7.456749 4.850038 7.244532 4.201190 4.453044 8.895601 2.173658 2.889856 3.242016 1.108772 2.097414 7.230027 6.316416 5.493168 8.071212 8.206429 6.718333 4.978873 5.348356 2.868438 3.477428 7.987033 6.279610 1.772048 0.000000 4.711772 2.552146 3.269738 5.562019 1.015524 12.102526 4.002034 4.866320 4.655497 6.109403 4.372364 6.708693 7.131444 2.078269 8.911931 8.111900 8.468954 10.420949 11.302742 4.769663 4.888654 5.915227 4.528514 4.574521 5.740031 6.229689 7.021583 8.707134 9.290685 5.661843 6.450238 10.802946 10.712859 0.000000 4.607605 3.251545 2.460663 4.644816 1.015213 11.875639 4.458805 5.619310 5.107286 5.988746 3.769560 6.615248 6.977035 2.074077 8.777387 8.006677 8.312313 10.288345 11.113686 5.831565 5.597727 6.564870 4.683631 5.353807 6.123987 6.171140 6.849446 8.619523 9.117306 4.459333 5.634783 10.555957 10.747161 1.774838 0.000000 C13H16N6 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 0 240.1792999999999 AuxInfo=1/0/N:8,9,16,17,12,13,18,19,15,10,14,11,7,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,12.3,14.1,17.2,18.2/rA:35NN2N2NNN1CCCC3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s1s3s4;s10;s10;s2s3s5;;s12s15;s13s15;s15;s6s18;s8;s8;s8;s9;s9;s9;s12;s13;s16;s17;s4;s4;s18;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9761918 0.1793296 0.1724619 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= 10731 NPrTT= 55062 LenC2= 9534 LenP2D= 31183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.46D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -832.022036264350 -832.133492997037 -0.111456732687 -832.180107075607 -0.046614078570 -831.408508690097 0.771598385510 -832.314167009611 -0.905658319513 -832.325827915495 -0.011660905885 -832.347711335764 -0.021883420268 -832.387685660332 -0.039974324568 -832.388164016768 -0.000478356436 -832.388209044769 -0.000045028001 -832.388223461184 -0.000014416415 -832.388360815321 -0.000137354137 -832.388359776446 0.000001038876 -832.388361236933 -0.000001460488 -832.388361305194 -0.000000068260 -832.388361397205 -0.000000092011 -832.388361403358 -0.000000006153 -832.388361403732 -0.000000000374 -832.388361403813 -0.000000000081 -832.388361403755 0.000000000058 -832.388361404 20 8.282464254468e+02 -4.683707832960e+03 1.649673424853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922932. 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= 24753 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= 1.05D-14 1.00D-09 XBig12= 5.17D+02 9.90D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.12D+02 3.08D+00. 105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 5.50D-01 6.29D-02. 105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 4.51D-04 4.46D-03. 72 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 4.96D-08 2.77D-05. 10 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 3.39D-12 2.00D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 8.44D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 505 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.619 3.152 139.005 6.760 -0.904 144.667 459.354 8.081 247.756 24.610 -6.658 294.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2824.900S 2018-03-30T04:47:50.000+02:00 -14.02846 -14.02811 -14.01795 -13.98861 -13.96391 -13.94566 -10.00897 -9.97440 -9.97038 -9.96763 -9.96433 -9.96401 -9.95028 -9.93225 -9.92990 -9.92912 -9.92898 -9.87659 -9.87542 -0.92515 -0.86007 -0.85203 -0.83713 -0.80462 -0.78116 -0.77143 -0.73861 -0.70132 -0.68296 -0.66740 -0.61534 -0.59080 -0.57797 -0.55921 -0.55266 -0.51657 -0.49564 -0.48857 -0.48065 -0.46017 -0.45321 -0.44020 -0.43270 -0.42198 -0.41339 -0.40213 -0.39786 -0.39002 -0.38633 -0.35801 -0.34867 -0.34787 -0.33281 -0.33145 -0.32646 -0.31526 -0.31356 -0.30798 -0.30530 -0.30472 -0.30001 -0.25235 -0.24881 -0.24076 -0.21682 -0.19291 -0.17512 -0.16314 -0.06824 -0.06368 -0.02844 -0.01917 -0.01828 0.05430 0.05941 0.06169 0.06610 0.07261 0.08944 0.09912 0.10462 0.10730 0.11339 0.12043 0.12362 0.12799 0.13140 0.13633 0.14251 0.15200 0.15875 0.16494 0.17414 0.17683 0.18267 0.18844 0.19545 0.20530 0.21007 0.21450 0.21836 0.22452 0.23175 0.24829 0.25392 0.25641 0.26728 0.27338 0.27544 0.28021 0.29876 0.30380 0.30504 0.31619 0.31937 0.32575 0.33033 0.34100 0.34656 0.35189 0.35960 0.36619 0.37498 0.37857 0.38357 0.38581 0.39652 0.39915 0.40641 0.41310 0.42464 0.42844 0.43370 0.44161 0.44879 0.45604 0.46441 0.47361 0.49396 0.50152 0.50985 0.51621 0.51678 0.52711 0.53847 0.56626 0.57142 0.58811 0.59589 0.60360 0.60544 0.61796 0.62878 0.64666 0.66713 0.68505 0.69538 0.70501 0.71520 0.72102 0.74679 0.76029 0.77238 0.79866 0.81097 0.84991 0.87303 0.87880 0.88949 0.90671 0.92139 0.93481 0.94732 0.95238 0.95877 0.96317 0.97971 0.98781 1.00047 1.02871 1.03330 1.04143 1.05790 1.08000 1.10383 1.13457 1.14753 1.16120 1.17453 1.17779 1.19498 1.23842 1.28239 1.29417 1.31362 1.34889 1.35285 1.39406 1.40651 1.48080 1.51215 1.52051 1.56549 22.30104 22.42730 22.47272 22.48589 22.52647 22.55883 22.56312 22.60082 22.65028 22.65272 22.65983 22.70257 22.76562 31.46983 31.47573 31.48681 31.56756 31.58997 31.59315 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 N 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 -0.312545 -0.095574 -0.174411 -0.633498 -0.614027 -0.012129 0.188425 -0.705445 -0.684198 0.330346 0.229557 -0.354317 -0.342287 -0.022761 0.428000 -0.365083 -0.386656 -0.528637 -0.154748 0.242581 0.226986 0.204815 0.232616 0.236192 0.209297 0.262340 0.260948 0.234098 0.256390 0.334671 0.340025 0.262397 0.270299 0.316010 0.320320 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 N N N N N N C C C C C C C C C C C C C -0.312545 -0.095574 -0.174411 0.041199 0.022303 -0.012129 0.188425 -0.031063 -0.006093 0.330346 0.229557 -0.091977 -0.081339 -0.022761 0.428000 -0.130984 -0.130266 0.004060 -0.154748 0.00000 -2.67290035e-01 5.32628120e-01 1.11128214e+00 2.75618767e+02 3.15156328e+00 1.39005490e+02 6.75958723e+00 -9.03656783e-01 1.44667388e+02 -12.4650 -6.3125 -0.0004 0.0004 0.0006 4.0922 10.6187 18.2265 41.7013 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 -7.5970 18.1182 41.5229 54.4344 81.8419 109.7122 128.7486 164.2458 192.4916 207.3358 220.0471 254.5193 270.4922 303.5588 312.3313 323.6772 338.9807 358.2183 364.0764 375.7031 385.7555 412.9568 427.7063 456.6002 492.6586 492.7801 517.9896 521.6230 529.9790 553.3673 561.9598 616.7537 635.1190 667.3903 685.7812 719.7639 724.2503 795.6895 808.0016 820.4414 852.5006 865.8358 909.0642 926.3655 938.5260 947.9993 950.8899 973.9928 982.9730 988.6482 1011.1764 1050.4508 1104.8776 1112.3714 1120.5124 1129.5852 1186.6719 1191.8052 1196.0291 1209.2483 1242.3596 1274.1031 1280.0805 1303.7588 1364.4636 1367.2599 1385.4394 1403.1382 1407.4116 1438.3676 1448.5204 1448.8460 1459.0922 1469.6221 1475.7287 1500.3172 1531.7018 1569.7384 1573.5234 1604.8529 1615.5235 1619.0796 2205.8321 2979.6233 2979.9061 2997.9506 3029.5358 3079.9865 3093.2636 3100.7529 3109.9483 3121.7881 3136.1226 3156.6489 3161.7458 3553.8385 3568.0688 3708.8156 3730.4101 4.3252 5.3367 4.4864 3.7515 5.8275 5.7474 4.1658 3.8346 5.5167 1.1012 4.8331 3.8672 1.0305 2.6694 2.9509 3.3434 3.1191 2.9878 4.3106 1.2358 1.2200 2.8450 3.5736 6.4484 2.7116 2.1908 5.2494 1.1548 1.4283 2.8216 4.5323 4.9866 7.0073 6.3866 5.9830 3.4215 9.8562 4.4738 2.8499 1.9280 1.2445 2.8531 1.5845 2.5004 2.9647 2.1671 3.1515 1.4878 1.3710 1.3332 2.7699 3.5954 1.9503 1.3705 2.1971 2.0496 1.2035 3.2000 2.0892 1.1134 4.0997 3.4026 1.8376 1.4804 1.2336 4.0055 1.2676 4.0825 2.9825 1.0923 2.2388 1.2993 1.1204 1.0694 1.0672 2.6693 2.5909 1.7947 6.8650 2.4240 2.4270 3.7824 12.4713 1.0598 1.0347 1.0354 1.0980 1.1003 1.0999 1.1006 1.0993 1.0896 1.0887 1.0958 1.0964 1.0444 1.0437 1.1053 1.1058 0.0001 0.0010 0.0046 0.0065 0.0230 0.0408 0.0407 0.0609 0.1204 0.0279 0.1379 0.1476 0.0444 0.1449 0.1696 0.2064 0.2112 0.2259 0.3366 0.1028 0.1070 0.2858 0.3852 0.7921 0.3878 0.3134 0.8298 0.1851 0.2364 0.5091 0.8433 1.1176 1.6654 1.6760 1.6578 1.0444 3.0461 1.6688 1.0962 0.7646 0.5329 1.2602 0.7715 1.2642 1.5386 1.1475 1.6789 0.8316 0.7805 0.7677 1.6687 2.3375 1.4027 0.9991 1.6253 1.5408 0.9985 2.6780 1.7609 0.9593 3.7282 3.2544 1.7741 1.4826 1.3532 4.4117 1.4336 4.7356 3.4808 1.3314 2.7677 1.6069 1.4054 1.3608 1.3694 3.5401 3.5814 2.6055 10.0147 3.6784 3.7320 5.8419 35.7527 5.5438 5.4136 5.4830 5.9376 6.1496 6.2006 6.2345 6.2640 6.2565 6.3089 6.4336 6.4578 7.7713 7.8285 8.9575 9.0668 2.1285 5.6700 0.2618 3.1432 1.1514 3.3532 0.5686 2.5347 4.5563 0.0358 1.4918 0.5194 0.4694 8.1703 1.4540 5.6167 3.2320 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