Gaussian 09 GINC-KIMIK2030 CBGUSER 000241898 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 313.26810319999976 0 1 AuxInfo=1/0/N:15,10,9,22,23,20,21,8,17,13,18,19,12,11,14,16,2,7,4,5,6,3,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2/rA:41SFNN2N2N2NCCCC3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s9;s3s5;s4s11;s3s4;s1s6s12;s10;s5s6s7;s1;s17;s2s18;s18;s19;s20;s21s22;s8;s8;s9;s9;s10;s10;s13;s15;s15;s15;s17;s17;s20;s7;s7;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1864.inp" -scrdir="/scratch/" chk=000241898.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 000241898 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 32 19 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 15 15 15 17 17 17 18 18 19 20 20 21 21 22 22 23 14 17 19 8 11 13 12 13 11 16 14 16 16 37 38 9 24 25 10 26 27 15 28 29 12 14 30 31 32 33 18 34 35 19 20 21 22 36 23 39 23 40 41 1.7429 1.8263 1.3342 1.4743 1.3939 1.4373 1.4037 1.3355 1.3696 1.3783 1.3452 1.4067 1.3883 1.0097 1.0094 1.5366 1.1134 1.1183 1.5339 1.1073 1.1096 1.5264 1.108 1.1086 1.4517 1.4105 1.0806 1.0963 1.0966 1.0962 1.4868 1.1102 1.1089 1.4064 1.4061 1.3977 1.3969 1.0914 1.3969 1.0892 1.3996 1.0892 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 14 8 8 11 12 11 14 16 16 37 3 3 3 9 9 24 8 8 8 10 10 26 9 9 9 15 15 28 3 3 5 4 4 11 3 3 4 1 1 6 10 10 10 31 31 32 5 5 6 1 1 1 18 18 34 17 17 19 2 2 18 18 18 22 19 19 23 20 20 23 21 21 22 1 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 11 13 13 13 16 16 37 38 38 9 24 25 24 25 25 10 26 27 26 27 27 15 28 29 28 29 29 5 12 12 11 14 14 4 30 30 6 12 12 31 32 33 32 33 33 6 7 7 18 34 35 34 35 35 19 20 20 18 21 21 22 36 36 23 39 39 23 40 40 22 41 41 103.8089 126.6558 126.9992 106.1747 105.9575 113.0563 118.1825 118.402 118.418 116.8155 111.0366 108.7374 108.497 111.0011 110.319 107.1298 110.836 110.4579 109.7696 110.1696 110.0273 105.4467 111.4095 110.1265 109.9325 109.6448 109.6007 105.9808 129.5892 105.7035 124.7034 109.7903 133.7392 116.47 112.3614 121.3358 126.2983 119.5518 119.4076 121.0396 111.1625 111.6831 111.7845 107.3029 107.3551 107.307 126.5057 117.4365 116.0173 104.0457 110.3922 110.3928 112.787 114.0795 105.2417 122.6116 120.3849 117.0027 119.2865 117.5359 123.1771 120.8886 119.4121 119.6985 118.2466 120.9414 120.8116 120.4945 119.6858 119.8194 120.1901 119.7685 120.0413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 17 17 14 14 14 11 11 11 13 13 13 8 8 13 13 8 8 11 11 13 13 12 12 16 16 11 11 16 16 14 14 37 37 38 38 3 3 3 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 3 3 5 5 4 4 11 11 1 1 34 34 35 35 17 17 20 20 17 17 19 19 2 2 18 18 18 18 36 36 19 19 39 39 20 20 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 17 17 17 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 13 13 11 11 16 16 14 14 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 12 12 12 12 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 12 18 34 35 9 24 25 9 24 25 5 12 5 12 4 30 4 30 11 14 3 30 3 12 6 7 1 12 5 7 5 6 5 6 10 26 27 10 26 27 10 26 27 15 28 29 15 28 29 15 28 29 31 32 33 31 32 33 31 32 33 4 14 4 14 1 6 1 6 19 20 19 20 19 20 2 21 2 21 22 36 22 36 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 41 1.1928 -179.1665 175.0131 53.7521 -62.1872 97.3106 -140.2828 -24.0869 -77.2802 45.1264 161.3224 4.16 -176.5372 179.664 -1.0332 176.6373 -4.0879 1.1536 -179.5716 0.0438 -179.6915 -0.7299 -179.9613 178.0075 -1.1761 2.4854 -175.0947 -179.7962 0.5691 -2.2807 175.3294 -15.0222 167.1421 -166.1517 16.0126 178.5084 56.1144 -59.7445 57.4241 -64.9699 179.1712 -61.1685 176.4376 60.5786 -179.8698 -57.9805 58.4301 -57.3082 64.5811 -179.0083 58.5343 -179.5764 -63.1658 -179.7963 -59.9853 60.258 58.0359 177.8469 -61.9099 -57.9038 61.9071 -177.8496 0.652 -179.5616 179.9985 -0.2152 0.6282 -179.7366 -179.0935 0.5417 94.2275 -85.4266 -146.1233 34.2226 -26.1193 154.2267 0.3756 -179.874 -179.9593 -0.2089 179.8393 0.1632 0.1664 -179.5098 179.9131 -0.3049 0.1585 179.9406 -0.0815 -179.8892 179.5937 -0.214 -0.0618 179.8569 -179.8441 0.0745 0.0263 -179.8922 179.8338 -0.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 246 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 12303 LenP2D= 37619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.48D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00131 0.00271 0.00303 0.00368 0.00413 0.00715 0.01156 0.01188 0.01559 0.01667 0.01683 0.01818 0.01847 0.01904 0.02016 0.02063 0.02074 0.02098 0.02106 0.02119 0.02119 0.02125 0.02149 0.02737 0.03168 0.03567 0.03585 0.04178 0.04298 0.04816 0.04853 0.05326 0.05500 0.05560 0.05734 0.06390 0.06790 0.08208 0.08302 0.09576 0.11115 0.12131 0.12189 0.12724 0.13563 0.15502 0.15713 0.15969 0.15999 0.16000 0.16004 0.16006 0.16008 0.16059 0.16110 0.19340 0.20862 0.21852 0.22006 0.22008 0.22376 0.22790 0.23738 0.24280 0.24819 0.24908 0.24952 0.24982 0.24999 0.25026 0.25062 0.25249 0.25367 0.28914 0.29235 0.29289 0.29990 0.31573 0.32121 0.32254 0.32613 0.32657 0.32706 0.32749 0.32822 0.32917 0.33626 0.34077 0.34136 0.34237 0.34660 0.34753 0.34857 0.34927 0.34959 0.35811 0.36247 0.38701 0.41474 0.41513 0.42598 0.43093 0.43996 0.44944 0.45597 0.45709 0.46024 0.46212 0.46480 0.47667 0.48324 0.49580 0.50654 0.51805 0.54910 0.56531 RFO step: Lambda=-4.90974594D-09. 1 2 0.00130232 0.00000083 0.00000043 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.42774 3.62375 2.67033 2.78454 2.63564 2.66398 2.66169 2.53774 2.56672 2.59326 2.56356 2.61757 2.60376 1.91936 1.91907 2.92056 2.09004 2.08867 2.92029 2.09403 2.09142 2.91738 2.09664 2.09568 2.70564 2.68180 2.05684 2.08845 2.08992 2.09021 2.84529 2.07887 2.07558 2.67008 2.68345 2.65369 2.66767 2.07102 2.66974 2.06700 2.67481 2.06888 2.06914 1.73468 2.19415 2.23456 1.85252 1.81634 1.95514 2.07384 2.08196 2.07822 2.12286 1.96619 1.88533 1.87814 1.92982 1.91680 1.88502 1.95569 1.90893 1.89781 1.91592 1.91547 1.86786 1.96129 1.91221 1.90795 1.91078 1.91110 1.85761 2.22896 1.84140 2.21282 1.93244 2.33393 2.01681 1.98205 2.12225 2.17886 2.09638 2.09318 2.09362 1.94402 1.93661 1.93749 1.88213 1.88215 1.87880 2.21410 2.04824 2.02084 1.90013 1.85323 1.86239 1.96583 1.96950 1.90622 2.12151 2.12903 2.03264 2.06562 2.05654 2.16100 2.11844 2.06817 2.09655 2.06428 2.09006 2.12885 2.09596 2.09238 2.09484 2.09405 2.08832 2.10081 0.00568 -3.13970 3.09608 0.97531 -1.05661 1.42304 -2.72346 -0.69231 -1.64189 0.49479 2.52594 0.06071 -3.08506 3.13946 -0.00631 3.08388 -0.06524 0.00707 3.14113 0.00018 -3.13661 -0.00445 -3.13823 3.13325 -0.00332 0.00752 -3.13652 3.13320 -0.00460 -0.00383 3.14017 -0.00258 3.13684 -3.12629 0.01313 -3.13436 1.02017 -1.01395 1.03737 -1.09129 -3.12540 -1.04119 3.11334 1.07923 3.13941 -1.01559 1.01381 -1.01912 1.10906 3.13846 1.02917 -3.12583 -1.09643 -3.14129 -1.04425 1.04424 1.01290 3.10994 -1.08476 -1.01748 1.07956 -3.11514 0.00398 -3.14145 3.14146 -0.00398 0.00678 -3.13860 -3.12984 0.00797 1.74447 -1.40129 -2.48812 0.64930 -0.31975 2.81768 0.00103 3.13390 -3.13662 -0.00374 -3.13644 0.01266 0.00118 -3.13290 3.13766 -0.00577 0.00474 -3.13868 0.00020 -3.13997 3.13416 -0.00601 -0.00310 3.13874 3.14037 -0.00097 0.00077 -3.14108 3.14094 -0.00090 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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 0.00001 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 0.00001 -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 0.00000 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 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0.00000 -0.00003 -0.00004 -0.00008 -0.00012 -0.00010 -0.00012 -0.00011 -0.00017 -0.00016 -0.00005 0.00002 -0.00006 0.00000 0.00001 0.00001 0.00002 0.00002 0.00004 0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00002 0.00006 -0.00008 -0.00002 0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00007 -0.00002 0.00004 -0.00004 -0.00006 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00011 -0.00004 -0.00024 -0.00023 -0.00026 0.00191 0.00194 0.00193 0.00216 0.00219 0.00218 0.00020 0.00024 -0.00001 0.00003 -0.00021 -0.00029 0.00001 -0.00008 0.00005 0.00001 -0.00004 0.00006 0.00017 0.00012 -0.00018 0.00002 -0.00005 0.00009 0.00008 -0.00011 0.00008 0.00026 -0.00021 -0.00003 -0.00018 -0.00017 -0.00019 -0.00025 -0.00024 -0.00026 -0.00026 -0.00025 -0.00027 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00005 -0.00001 -0.00001 0.00003 0.00006 -0.00008 0.00001 -0.00013 -0.00047 -0.00050 -0.00048 -0.00050 -0.00053 -0.00055 -0.00007 -0.00003 -0.00005 -0.00001 0.00005 0.00004 0.00003 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 3.42778 3.62370 2.67030 2.78456 2.63566 2.66396 2.66172 2.53775 2.56670 2.59326 2.56358 2.61756 2.60377 1.91936 1.91908 2.92058 2.09004 2.08867 2.92029 2.09404 2.09142 2.91740 2.09664 2.09567 2.70562 2.68178 2.05684 2.08845 2.08992 2.09022 2.84531 2.07887 2.07558 2.67009 2.68343 2.65369 2.66768 2.07102 2.66974 2.06701 2.67481 2.06888 2.06914 1.73463 2.19418 2.23453 1.85250 1.81631 1.95514 2.07383 2.08196 2.07820 2.12289 1.96621 1.88539 1.87806 1.92980 1.91682 1.88502 1.95570 1.90897 1.89780 1.91588 1.91546 1.86786 1.96129 1.91224 1.90793 1.91079 1.91109 1.85762 2.22896 1.84141 2.21281 1.93245 2.33390 2.01682 1.98208 2.12225 2.17883 2.09637 2.09319 2.09362 1.94402 1.93660 1.93751 1.88214 1.88215 1.87880 2.21411 2.04823 2.02084 1.90020 1.85320 1.86242 1.96580 1.96944 1.90625 2.12149 2.12903 2.03266 2.06562 2.05656 2.16097 2.11844 2.06816 2.09657 2.06429 2.09006 2.12884 2.09594 2.09239 2.09485 2.09406 2.08830 2.10082 0.00578 -3.13974 3.09583 0.97509 -1.05686 1.42495 -2.72153 -0.69039 -1.63973 0.49698 2.52812 0.06090 -3.08482 3.13944 -0.00628 3.08368 -0.06554 0.00708 3.14105 0.00024 -3.13661 -0.00449 -3.13817 3.13342 -0.00320 0.00734 -3.13650 3.13314 -0.00452 -0.00375 3.14006 -0.00250 3.13710 -3.12650 0.01310 -3.13454 1.02000 -1.01414 1.03711 -1.09153 -3.12567 -1.04145 3.11310 1.07896 3.13936 -1.01562 1.01379 -1.01914 1.10908 3.13848 1.02913 -3.12584 -1.09643 -3.14131 -1.04428 1.04421 1.01284 3.10986 -1.08483 -1.01755 1.07948 -3.11521 0.00393 -3.14146 3.14144 -0.00395 0.00684 -3.13868 -3.12983 0.00784 1.74400 -1.40179 -2.48860 0.64880 -0.32027 2.81713 0.00096 3.13387 -3.13666 -0.00375 -3.13639 0.01270 0.00121 -3.13288 3.13769 -0.00574 0.00473 -3.13869 0.00018 -3.13999 3.13414 -0.00603 -0.00309 3.13875 3.14038 -0.00096 0.00078 -3.14107 3.14094 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.005541 0.001302 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.949085e-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 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 15 15 15 17 17 17 18 18 19 20 20 21 21 22 22 23 14 17 19 8 11 13 12 13 11 16 14 16 16 37 38 9 24 25 10 26 27 15 28 29 12 14 30 31 32 33 18 34 35 19 20 21 22 36 23 39 23 40 41 1.8139 1.9176 1.4131 1.4735 1.3947 1.4097 1.4085 1.3429 1.3582 1.3723 1.3566 1.3852 1.3779 1.0157 1.0155 1.5455 1.106 1.1053 1.5453 1.1081 1.1067 1.5438 1.1095 1.109 1.4318 1.4191 1.0884 1.1052 1.1059 1.1061 1.5057 1.1001 1.0983 1.4129 1.42 1.4043 1.4117 1.0959 1.4128 1.0938 1.4154 1.0948 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 14 8 8 11 12 11 14 16 16 37 3 3 3 9 9 24 8 8 8 10 10 26 9 9 9 15 15 28 3 3 5 4 4 11 3 3 4 1 1 6 10 10 10 31 31 32 5 5 6 1 1 1 18 18 34 17 17 19 2 2 18 18 18 22 19 19 23 20 20 23 21 21 22 1 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 11 13 13 13 16 16 37 38 38 9 24 25 24 25 25 10 26 27 26 27 27 15 28 29 28 29 29 5 12 12 11 14 14 4 30 30 6 12 12 31 32 33 32 33 33 6 7 7 18 34 35 34 35 35 19 20 20 18 21 21 22 36 36 23 39 39 23 40 40 22 41 41 99.3897 125.7155 128.0311 106.1413 104.0685 112.0214 118.8225 119.2875 119.0732 121.631 112.6543 108.0212 107.6097 110.5707 109.8245 108.0037 112.0527 109.3736 108.7363 109.7739 109.7481 107.0207 112.3735 109.5617 109.3177 109.4796 109.4982 106.4333 127.7098 105.5047 126.785 110.7209 133.7241 115.5545 113.563 121.5958 124.8397 120.1135 119.9304 119.9558 111.3844 110.9598 111.01 107.8382 107.8393 107.6474 126.8585 117.3556 115.7858 108.8695 106.182 106.7069 112.634 112.844 109.2184 121.5535 121.9846 116.4615 118.3512 117.8309 123.816 121.3777 118.4975 120.1234 118.2744 119.7516 121.9739 120.0894 119.8848 120.0258 119.9805 119.6518 120.3677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 17 17 14 14 14 11 11 11 13 13 13 8 8 13 13 8 8 11 11 13 13 12 12 16 16 11 11 16 16 14 14 37 37 38 38 3 3 3 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 3 3 5 5 4 4 11 11 1 1 34 34 35 35 17 17 20 20 17 17 19 19 2 2 18 18 18 18 36 36 19 19 39 39 20 20 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 17 17 17 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 13 13 11 11 16 16 14 14 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 12 12 12 12 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 12 18 34 35 9 24 25 9 24 25 5 12 5 12 4 30 4 30 11 14 3 30 3 12 6 7 1 12 5 7 5 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179.93 -0.0558 0.0439 -179.9704 179.9625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.26810319999976 AuxInfo=1/0/N:15,10,9,22,23,20,21,8,17,13,18,19,12,11,14,16,2,7,4,5,6,3,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2/rA:41SFNN2N2N2NCCCC3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s9;s3s5;s4s11;s3s4;s1s6s12;s10;s5s6s7;s1;s17;s2s18;s18;s19;s20;s21s22;s8;s8;s9;s9;s10;s10;s13;s15;s15;s15;s17;s17;s20;s7;s7;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.688050 0.000000 4.988137 8.217890 0.000000 3.275808 6.595535 2.304316 0.000000 4.606161 7.436630 2.500353 3.648605 0.000000 2.675752 5.193930 4.122003 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7.415340 4.197524 11.955375 5.763399 1.505661 0.000000 3.702283 1.413075 8.581651 6.958631 7.694406 5.311752 7.131836 9.965443 10.383844 11.882802 7.492596 6.361152 8.238513 5.121180 12.507468 6.644290 2.547539 1.412945 0.000000 3.505547 3.702025 8.375699 6.696587 7.594638 5.253817 7.151019 9.788084 10.544142 12.019503 7.328717 6.160613 7.984690 4.971207 12.905017 6.594316 2.559004 1.420020 2.408520 0.000000 4.890805 2.412801 9.863918 8.111508 9.073733 6.688646 8.505993 11.272773 11.709004 13.221031 8.821951 7.632866 9.422675 6.438407 13.840680 8.032001 3.859503 2.485333 1.404274 2.829154 0.000000 4.733085 4.198290 9.681865 7.881053 8.988105 6.639721 8.522849 11.114356 11.854816 13.347927 8.680183 7.461299 9.196220 6.314206 14.208982 7.989639 3.857400 2.469164 2.785289 1.411671 2.449060 0.000000 5.313082 3.699943 10.360224 8.520781 9.650812 7.257590 9.125340 11.797915 12.390564 13.905521 9.350212 8.114368 9.854236 6.946645 14.643819 8.623890 4.366246 2.860705 2.418144 2.449458 1.412763 1.415446 0.000000 7.077855 10.431208 2.098301 4.026319 4.084992 6.092221 6.384188 1.106004 2.193853 2.817306 3.388439 4.311604 2.736505 5.644579 4.254990 5.404042 8.486598 9.778708 10.661848 10.356319 11.924622 11.648243 12.376622 0.000000 6.787344 9.933986 2.092446 4.352048 2.828565 5.160308 4.920603 1.105278 2.183767 2.807248 2.725960 4.037964 3.378760 5.104699 4.242018 4.179993 7.862616 9.273706 10.202176 9.907464 11.537028 11.274083 12.025276 1.789007 0.000000 7.094932 9.752103 2.758255 4.342217 4.280267 6.115057 6.392268 2.180067 1.108113 2.185103 3.696938 4.522676 3.300955 5.718235 2.802570 5.468651 8.423542 9.707647 10.296753 10.574661 11.574480 11.827028 12.287284 2.542449 3.095412 0.000000 6.801981 9.224281 2.744968 4.637771 3.104616 5.187751 4.936116 2.170771 1.106730 2.183740 3.096804 4.257511 3.840176 5.183576 2.806165 4.265375 7.793996 9.197609 9.821931 10.130929 11.176046 11.454196 11.931516 3.095680 2.516004 1.780655 0.000000 9.127659 12.030803 4.168465 6.210228 5.533604 7.812756 7.574029 2.793134 2.183396 1.109492 5.242625 6.357505 4.948215 7.590920 2.180985 6.883163 10.397566 11.756475 12.493561 12.508802 13.802986 13.818763 14.422804 2.591409 3.138328 2.541843 3.098929 0.000000 8.898733 11.601553 4.159386 6.417837 4.684416 7.108941 6.393537 2.788301 2.179865 1.108987 4.837520 6.169668 5.321349 7.194543 2.180849 5.971774 9.891589 11.335726 12.100713 12.133712 13.465934 13.498375 14.117131 3.139684 2.575702 3.097751 2.531978 1.776791 0.000000 5.498455 8.960585 2.186271 2.158277 4.564498 5.588599 6.811464 2.898010 3.705340 4.901008 3.277894 3.229312 1.088433 4.615859 5.997825 5.512555 7.243183 8.291425 9.081001 8.801979 10.205442 9.952203 10.602078 2.638862 3.810973 3.335017 4.310914 4.767176 5.492550 0.000000 10.574522 12.894377 6.013393 8.029659 6.714086 8.968035 8.306998 4.759207 3.531074 2.202032 6.766808 7.948827 6.919565 8.985104 1.105161 7.915236 11.612446 13.010081 13.582494 13.943916 14.923171 15.260815 15.718252 4.943342 4.931234 3.819044 3.821220 2.526018 2.527715 6.887888 0.000000 9.309539 11.323830 5.242024 7.136809 5.527383 7.610582 6.926762 4.265484 2.830959 2.197260 5.709272 6.856939 6.225490 7.728798 1.105940 6.587219 10.200251 11.596013 12.089799 12.617496 13.437660 13.924349 14.304055 4.817047 4.458980 3.162936 2.618385 3.107001 2.544602 6.430185 1.786982 0.000000 9.526346 11.761234 5.247311 6.946990 6.264692 8.272155 8.032223 4.267693 2.831789 2.198011 6.055688 7.024454 5.905798 8.097858 1.106092 7.424964 10.690671 12.006159 12.481050 12.977153 13.773128 14.233324 14.603608 4.477019 4.807358 2.614735 3.169776 2.547354 3.107358 5.817624 1.787117 1.785563 0.000000 2.462362 3.830333 6.383188 5.301905 5.078664 2.681597 4.378027 7.665343 8.365529 9.759645 5.130679 4.295207 6.400411 2.923831 10.636439 3.935919 1.100092 2.179931 3.397416 2.778902 4.605937 4.155129 4.901460 8.396172 7.622929 8.587987 7.831154 10.362437 9.742945 7.396211 11.632130 10.267941 10.857413 0.000000 2.468712 2.470157 6.434550 5.337492 5.142251 2.753838 4.451946 7.703582 8.091026 9.524771 5.186431 4.343075 6.440500 2.975685 10.174370 4.007208 1.098348 2.181152 2.701295 3.462926 4.097210 4.636164 4.889145 8.526467 7.810395 8.180557 7.434700 10.219825 9.629531 7.432835 11.213824 9.704925 10.290161 1.792215 0.000000 3.471606 4.588340 7.992039 6.400165 7.238500 5.024770 6.871511 9.376743 10.264566 11.702059 6.972858 5.859899 7.634369 4.743044 12.690847 6.294599 2.758407 2.168539 3.403236 1.095934 3.925073 2.178704 3.443282 9.896215 9.426659 10.366177 9.911873 12.144348 11.757755 8.446996 13.700008 12.455799 12.820255 2.607283 3.798651 0.000000 6.023740 7.735719 4.963428 6.035675 2.527335 3.269082 1.015680 5.253684 5.520855 6.321725 3.863198 4.715187 6.095233 4.421040 7.030307 2.073473 5.857063 7.323374 8.134718 8.153485 9.510425 9.528115 10.138929 6.276024 4.660412 6.304082 4.704613 7.198736 5.850987 7.089833 7.768065 6.444341 7.692774 5.377937 5.448616 7.841764 0.000000 5.084330 6.280146 5.665374 6.071681 3.270514 2.499926 1.015530 6.339116 6.691665 7.722150 4.333164 4.663483 6.507077 3.852828 8.416201 2.071145 4.454010 5.837400 6.614455 6.688934 7.953386 8.016549 8.575918 7.340665 5.916709 7.295705 5.866085 8.573292 7.395014 7.580690 9.251640 7.814403 8.940495 3.936536 4.005196 6.471455 1.773356 0.000000 5.699722 2.623995 10.562611 8.821664 9.779263 7.434869 9.183871 11.951849 12.276638 13.784580 9.537461 8.367550 10.114940 7.202709 14.305390 8.744605 4.713827 3.461354 2.166304 3.922510 1.093811 3.453328 2.197474 12.625194 12.259042 12.088699 11.709070 14.393974 14.071185 10.876713 15.393648 13.864673 14.189622 5.525249 4.761927 5.018378 10.170507 8.616439 0.000000 5.479723 5.293094 10.285597 8.465545 9.666434 7.383741 9.240425 11.712893 12.551484 14.029542 9.330813 8.113434 9.761870 7.030278 14.963141 8.703856 4.732793 3.455967 3.880082 2.175207 3.441036 1.094804 2.180121 12.184658 11.844590 12.543279 12.206690 14.449414 14.156182 10.474582 16.001318 14.723705 15.004069 4.871491 5.594563 2.507181 10.229284 8.747886 4.363274 0.000000 6.353971 4.582949 11.398730 9.502567 10.740658 8.352073 10.210204 12.845057 13.438153 14.959555 10.416771 9.158980 10.842233 8.019471 15.688727 9.718786 5.461171 3.955644 3.413383 3.443416 2.173792 2.183897 1.094939 13.399199 13.090765 13.304835 12.992194 15.461559 15.189391 11.551607 16.768001 15.354996 15.621862 5.977760 5.963424 4.350629 11.222703 9.642990 2.533780 2.516821 0.000000 0.6178480 0.0823991 0.0797677 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= 246 246 246 246 246 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 12238 LenP2D= 37396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.96D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 245 246 246 246 246 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1390.43791879323 -1390.48690164449 -0.048982851263 -1390.75112981017 -0.264228165682 -1390.76020870022 -0.009078890050 -1390.81602930670 -0.055820606476 -1390.82023100428 -0.004201697581 -1390.82087670779 -0.000645703504 -1390.82091918927 -0.000042481489 -1390.82093016532 -0.000010976042 -1390.82089933702 0.000030828295 -1390.82089971716 -0.000000380143 -1390.82089960522 0.000000111946 -1390.82089998055 -0.000000375336 -1390.82089999612 -0.000000015561 -1390.82089999693 -0.000000000819 -1390.82089999707 -0.000000000134 -1390.82089999708 -0.000000000011 -1390.82090000 17 1.385586302481e+03 -7.099729615022e+03 2.404206895184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02908674e+00 -7.97937415e-01 -2.86688675e-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 36 37 38 39 40 41 16 9 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005001322 0.035130214 0.001645367 -0.027558124 -0.016232057 0.050714586 0.006411800 0.005808773 -0.001134160 0.007069062 0.005819266 0.001195177 0.000847627 0.002745335 -0.001272814 -0.017433892 -0.023028572 -0.003493048 -0.000251960 0.008600740 0.007022535 0.002392006 -0.003115012 -0.004337517 -0.000134967 -0.002106219 0.000637433 -0.001204093 -0.000938903 -0.001554313 0.017561914 -0.002602835 0.001179978 -0.026207823 -0.000782460 -0.003055192 -0.003746441 -0.023508407 -0.001723509 -0.014214923 -0.004291281 -0.000129806 -0.005851492 -0.000602272 0.002496642 0.005045453 0.009259316 -0.001848446 0.000684625 -0.030355848 0.003121841 0.010382512 -0.004806211 -0.000859097 0.019574223 0.011351483 -0.037031154 -0.001727369 -0.000989526 -0.005066448 0.003195426 0.001786490 0.002577737 0.004939651 0.003266242 -0.011169713 0.009433614 0.004810972 -0.000025502 0.001655166 -0.001804146 0.003465507 0.003697811 0.007124879 0.003400730 -0.000509316 0.001625485 -0.001885158 -0.000437172 -0.000580686 -0.002463734 0.000450347 0.001106505 -0.000598898 0.000869825 -0.000444742 -0.000008532 -0.001965135 0.004797406 -0.000532393 -0.006242933 -0.000718460 0.000095313 0.002883717 -0.004335232 0.003342260 0.001575272 0.006078041 0.001583442 0.000164283 0.006336233 0.001418655 0.000913460 0.006130984 -0.001162512 -0.002295145 -0.001159684 -0.001882897 -0.009120775 -0.000698092 -0.002842191 0.009646583 -0.000768995 -0.000630609 -0.000701751 -0.000569870 0.004085121 0.001860702 0.000995521 -0.003454134 0.003346912 0.001665627 0.000179455 0.050714586 0.009815966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1390.83746142159 -1390.83750327449 -0.000041852902 -1390.83750316400 0.000000110492 -1390.83750336500 -0.000000200999 -1390.83750339483 -0.000000029831 -1390.83750340135 -0.000000006523 -1390.83750340169 -0.000000000337 -1390.83750340172 -0.000000000033 -1390.83750340166 0.000000000060 -1390.83750340 9 1.385008359261e+03 -7.067447942200e+03 2.388467275102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.091413 -24.272489 -14.061101 -14.014913 -13.999100 -13.998638 -13.996085 -10.007195 -9.990842 -9.975899 -9.973040 -9.962168 -9.949169 -9.932637 -9.930316 -9.930088 -9.920770 -9.919745 -9.918740 -9.914960 -9.902569 -9.902168 -9.887980 -7.692239 -5.715460 -5.710090 -5.702021 -1.100279 -0.951524 -0.912622 -0.837089 -0.826069 -0.809382 -0.794876 -0.734891 -0.727610 -0.702727 -0.684814 -0.679246 -0.666486 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2.533178 2.668791 2.462155 2.761496 2.686474 2.938509 2.742406 2.673338 2.734223 2.934804 2.960107 2.948452 3.103953 3.130303 2.979591 3.039966 2.965014 2.818723 2.909119 2.888708 2.833956 2.603742 2.990961 2.877826 2.840863 3.123461 2.592126 2.707554 2.599404 2.895670 2.584794 2.675791 2.810507 2.752227 2.808394 2.659975 2.842732 2.976595 2.862352 2.693052 2.743308 3.434572 3.046471 3.272852 3.900233 2.942047 3.928765 3.724065 4.067633 6.431905 13.838216 13.874051 13.869936 29.786321 57.405635 57.405550 57.403540 57.412795 57.398207 57.407412 57.407822 57.403597 57.402802 57.404546 57.389462 57.395422 57.373116 57.387100 57.394250 57.381911 80.072047 80.072222 80.070362 80.070968 80.068936 135.435076 495.291056 1.385008359261D+03 PT6986.200S 2018-01-18T23:21:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S F N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 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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|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09141 -24.27249 -14.06110 -14.01491 -13.99910 -13.99864 -13.99608 -10.00720 -9.99084 -9.97590 -9.97304 -9.96217 -9.94917 -9.93264 -9.93032 -9.93009 -9.92077 -9.91975 -9.91874 -9.91496 -9.90257 -9.90217 -9.88798 -7.69224 -5.71546 -5.71009 -5.70202 -1.10028 -0.95152 -0.91262 -0.83709 -0.82607 -0.80938 -0.79488 -0.73489 -0.72761 -0.70273 -0.68481 -0.67925 -0.66649 -0.62244 -0.59554 -0.58600 -0.58376 -0.56125 -0.53986 -0.53285 -0.53112 -0.50070 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74110 1.22726 0.97899 1.00648 1.09151 0.85767 1.78860 1.79591 1.80948 0.21236 0.21123 0.20926 0.57389 0.66806 0.83918 0.30226 0.52507 0.88475 1.13098 0.86133 1.02557 0.91699 1.34909 1.38693 1.18049 0.46589 0.50130 0.38170 1.15921 0.83097 0.82953 0.71233 0.97915 0.98037 1.12465 0.09031 0.05193 0.41110 1.15985 0.83024 0.89169 0.77053 1.00214 1.01743 0.87667 0.04951 0.16754 0.28481 1.15964 0.83045 0.87610 0.72693 1.06247 0.95907 0.93738 0.18996 0.02035 0.30723 1.15962 0.83047 0.87042 0.74292 1.05369 0.98064 0.92989 0.15315 0.01351 0.32214 1.15905 0.83137 0.82140 0.72348 1.00273 0.95441 1.20022 0.17626 0.19003 0.53169 1.17431 0.81423 0.73432 0.65463 0.74933 0.96624 0.92240 0.05695 0.18647 0.12187 1.17430 0.81425 0.72712 0.60718 0.87326 0.92802 0.85735 0.07659 0.20491 0.08639 1.17430 0.81431 0.72377 0.61067 0.85797 0.91699 0.87755 0.08614 0.18135 0.09701 1.17428 0.81405 0.76903 0.25217 0.87804 0.88486 0.83058 0.06764 -0.04567 0.20397 1.17420 0.81398 0.75134 0.37127 0.91038 0.85153 0.87874 -0.15171 0.08687 0.22606 1.17440 0.81419 0.77720 0.43642 0.87410 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0.27618 0.50625 0.20640 0.50570 0.18628 0.51416 0.23775 0.48964 0.18314 0.48913 0.18175 0.50947 0.23512 0.51509 0.25349 0.51490 0.25008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S F N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.276964 -0.200267 -0.169562 -0.050400 -0.069583 -0.056450 -0.590632 -0.380753 -0.349370 -0.340059 0.171044 0.087336 -0.241205 -0.337410 -0.692303 -0.051725 -0.781609 0.314471 0.166930 -0.317967 -0.360482 -0.236822 -0.199352 0.209811 0.238492 0.203805 0.229781 0.193630 0.200271 0.264342 0.218558 0.215692 0.213175 0.287344 0.308019 0.248092 0.327221 0.329120 0.255413 0.231422 0.235018 0.00000 -9.19659760e-01 -1.02864561e+00 -4.73753225e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3375 -2.6146 -1.2042 3.7081 -98.0573 -135.0402 -143.5042 -1.9348 -3.2667 -0.0570 27.4766 -9.5063 -17.9703 -1.9348 -3.2667 -0.0570 66.6040 -90.0369 -4.3258 -32.9767 63.0675 -25.0879 19.5549 -0.8950 7.6303 11.5085 -13483.6424 -1116.0010 -956.1790 218.6168 130.4266 40.3413 56.1063 30.6696 78.9382 -2808.1761 -2659.9786 -407.7148 1.1899 44.3949 16.1989 0 -1390.8375034 5.021E-9 5.814E-6 20.4281718,-7.0676955,-13.3604763,-1.4384912,-2.4286848,-0.0423809 C01 [X(C16H18F1N5S1)] -0.9196598 -1.0286456 -0.4737532 @ 0.000017997 0.000001923 0.000001037 -0.000002601 0.000003481 0.000003482 -0.000001371 0.000008237 -0.000005957 0.000007440 0.000017916 -0.000005759 -0.000001936 -0.000000452 -0.000008803 0.000000109 -0.000000542 0.000000638 -0.000002888 -0.000008030 0.000005079 -0.000001377 -0.000000362 -0.000001035 0.000002422 0.000003896 0.000005617 -0.000001385 0.000004356 -0.000007233 0.000005573 -0.000004199 -0.000004398 0.000002911 -0.000018460 0.000009043 -0.000007263 -0.000015816 0.000004542 -0.000020481 -0.000008992 -0.000014716 -0.000003154 0.000001523 0.000007354 0.000005295 0.000007351 0.000022553 -0.000014974 0.000008738 -0.000000562 0.000005526 -0.000003086 -0.000002866 0.000004703 0.000001794 -0.000003100 0.000000777 -0.000003476 0.000001104 -0.000002436 0.000000077 0.000000462 0.000000671 -0.000002906 -0.000001717 -0.000001770 0.000000309 -0.000004545 0.000001065 -0.000003822 -0.000001830 -0.000001084 -0.000004120 0.000002839 -0.000002876 0.000000788 -0.000000715 -0.000000576 0.000000551 -0.000002463 -0.000002064 -0.000001134 -0.000000072 0.000003276 0.000000999 0.000003525 0.000002564 -0.000000712 -0.000005408 0.000000851 0.000003790 0.000000517 0.000000393 0.000004158 -0.000000668 0.000000892 0.000003920 -0.000000154 -0.000001743 0.000002586 -0.000001034 0.000007995 -0.000000694 0.000003473 -0.000002045 -0.000002405 0.000000554 -0.000001591 0.000001687 0.000001785 0.000002175 0.000002827 0.000003432 0.000001072 0.000002803 -0.000001995 -0.000000398 -0.000003754 -0.000001193 0.000000304 -0.000000750 -0.000000816 313.26810319999976 AuxInfo=1/0/N:15,10,9,22,23,20,21,8,17,13,18,19,12,11,14,16,2,7,4,5,6,3,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2/rA:41SFNN2N2N2NCCCC3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s9;s3s5;s4s11;s3s4;s1s6s12;s10;s5s6s7;s1;s17;s2s18;s18;s19;s20;s21s22;s8;s8;s9;s9;s10;s10;s13;s15;s15;s15;s17;s17;s20;s7;s7;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000241898 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H18FN5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.26810319999976 0 1 AuxInfo=1/0/N:15,10,9,22,23,20,21,8,17,13,18,19,12,11,14,16,2,7,4,5,6,3,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2/rA:41SFNN2N2N2NCCCC3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s9;s3s5;s4s11;s3s4;s1s6s12;s10;s5s6s7;s1;s17;s2s18;s18;s19;s20;s21s22;s8;s8;s9;s9;s10;s10;s13;s15;s15;s15;s17;s17;s20;s7;s7;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26491.inp" -scrdir="/scratch/" chk=000241898-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 000241898 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 32 19 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000243 0.000045 0.093791 0.026899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.065378e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1903.1348257345 274 636 274 87 87 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.26810319999976 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10.397566 11.756475 12.493561 12.508803 13.802986 13.818764 14.422804 2.591410 3.138329 2.541843 3.098930 0.000000 8.898733 11.601554 4.159387 6.417838 4.684416 7.108940 6.393537 2.788301 2.179865 1.108987 4.837520 6.169668 5.321349 7.194543 2.180850 5.971774 9.891589 11.335727 12.100713 12.133711 13.465934 13.498376 14.117131 3.139685 2.575703 3.097751 2.531978 1.776791 0.000000 5.498455 8.960585 2.186270 2.158276 4.564498 5.588599 6.811463 2.898010 3.705341 4.901008 3.277894 3.229311 1.088433 4.615858 5.997825 5.512555 7.243183 8.291425 9.081001 8.801979 10.205441 9.952203 10.602078 2.638862 3.810973 3.335017 4.310914 4.767177 5.492550 0.000000 10.574522 12.894377 6.013393 8.029659 6.714086 8.968034 8.306997 4.759207 3.531074 2.202032 6.766808 7.948827 6.919565 8.985103 1.105161 7.915236 11.612446 13.010081 13.582494 13.943916 14.923171 15.260815 15.718252 4.943342 4.931234 3.819044 3.821220 2.526018 2.527715 6.887888 0.000000 9.309539 11.323830 5.242025 7.136809 5.527383 7.610582 6.926762 4.265484 2.830959 2.197260 5.709272 6.856939 6.225490 7.728798 1.105940 6.587220 10.200252 11.596014 12.089799 12.617496 13.437660 13.924350 14.304055 4.817047 4.458981 3.162936 2.618386 3.107001 2.544602 6.430186 1.786981 0.000000 9.526347 11.761234 5.247312 6.946991 6.264692 8.272155 8.032223 4.267693 2.831790 2.198011 6.055688 7.024455 5.905798 8.097858 1.106092 7.424965 10.690671 12.006159 12.481050 12.977153 13.773128 14.233325 14.603609 4.477019 4.807359 2.614735 3.169777 2.547354 3.107359 5.817624 1.787117 1.785563 0.000000 2.462361 3.830333 6.383187 5.301905 5.078664 2.681597 4.378027 7.665342 8.365528 9.759645 5.130679 4.295207 6.400410 2.923831 10.636439 3.935918 1.100092 2.179931 3.397416 2.778901 4.605937 4.155129 4.901461 8.396171 7.622928 8.587987 7.831154 10.362437 9.742945 7.396211 11.632130 10.267941 10.857413 0.000000 2.468712 2.470157 6.434550 5.337492 5.142251 2.753839 4.451946 7.703582 8.091026 9.524771 5.186432 4.343075 6.440500 2.975686 10.174370 4.007208 1.098348 2.181152 2.701295 3.462926 4.097210 4.636164 4.889145 8.526467 7.810395 8.180558 7.434700 10.219826 9.629532 7.432835 11.213825 9.704925 10.290162 1.792215 0.000000 3.471606 4.588340 7.992039 6.400166 7.238501 5.024771 6.871512 9.376743 10.264566 11.702060 6.972859 5.859900 7.634370 4.743044 12.690847 6.294599 2.758407 2.168539 3.403235 1.095933 3.925072 2.178704 3.443282 9.896215 9.426659 10.366178 9.911873 12.144349 11.757755 8.446996 13.700008 12.455799 12.820256 2.607283 3.798650 0.000000 6.023739 7.735718 4.963428 6.035674 2.527334 3.269081 1.015679 5.253684 5.520854 6.321726 3.863198 4.715187 6.095233 4.421039 7.030307 2.073472 5.857063 7.323374 8.134717 8.153484 9.510424 9.528114 10.138929 6.276024 4.660412 6.304082 4.704612 7.198736 5.850987 7.089832 7.768065 6.444342 7.692774 5.377936 5.448616 7.841764 0.000000 5.084330 6.280146 5.665374 6.071681 3.270514 2.499926 1.015530 6.339116 6.691665 7.722150 4.333164 4.663484 6.507077 3.852828 8.416201 2.071145 4.454010 5.837400 6.614454 6.688934 7.953386 8.016549 8.575919 7.340665 5.916709 7.295706 5.866084 8.573292 7.395014 7.580690 9.251640 7.814403 8.940495 3.936536 4.005196 6.471455 1.773356 0.000000 5.699722 2.623994 10.562610 8.821664 9.779262 7.434869 9.183870 11.951849 12.276638 13.784580 9.537461 8.367550 10.114939 7.202709 14.305389 8.744604 4.713826 3.461354 2.166304 3.922510 1.093811 3.453328 2.197474 12.625194 12.259042 12.088699 11.709070 14.393974 14.071185 10.876713 15.393648 13.864673 14.189622 5.525249 4.761926 5.018378 10.170506 8.616439 0.000000 5.479723 5.293093 10.285597 8.465544 9.666434 7.383741 9.240425 11.712892 12.551483 14.029542 9.330813 8.113434 9.761869 7.030278 14.963140 8.703855 4.732793 3.455967 3.880082 2.175207 3.441036 1.094804 2.180121 12.184657 11.844589 12.543279 12.206689 14.449414 14.156182 10.474582 16.001318 14.723705 15.004069 4.871490 5.594563 2.507181 10.229283 8.747886 4.363273 0.000000 6.353971 4.582949 11.398730 9.502567 10.740658 8.352073 10.210204 12.845057 13.438153 14.959555 10.416771 9.158981 10.842232 8.019471 15.688727 9.718786 5.461171 3.955644 3.413383 3.443416 2.173792 2.183896 1.094939 13.399199 13.090764 13.304836 12.992194 15.461559 15.189391 11.551607 16.768001 15.354997 15.621863 5.977760 5.963424 4.350629 11.222703 9.642991 2.533780 2.516821 0.000000 C16H18FN5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.26810319999976 AuxInfo=1/0/N:15,10,9,22,23,20,21,8,17,13,18,19,12,11,14,16,2,7,4,5,6,3,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2/rA:41SFNN2N2N2NCCCC3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s9;s3s5;s4s11;s3s4;s1s6s12;s10;s5s6s7;s1;s17;s2s18;s18;s19;s20;s21s22;s8;s8;s9;s9;s10;s10;s13;s15;s15;s15;s17;s17;s20;s7;s7;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6178480 0.0823991 0.0797677 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= 15931 NPrTT= 80736 LenC2= 12238 LenP2D= 37396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.96D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 246 246 246 246 246 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1390.46928974519 -1390.50707995246 -0.037790207272 -1390.77278473070 -0.265704778235 -1390.78661111556 -0.013826384868 -1390.83317164158 -0.046560526020 -1390.83665542223 -0.003483780644 -1390.83734119749 -0.000685775265 -1390.83737595286 -0.000034755367 -1390.83738431164 -0.000008358782 -1390.83745080969 -0.000066498045 -1390.83745098820 -0.000000178513 -1390.83745094676 0.000000041437 -1390.83745116732 -0.000000220557 -1390.83745118064 -0.000000013320 -1390.83745118152 -0.000000000879 -1390.83745118161 -0.000000000086 -1390.83745118157 0.000000000036 -1390.83745118 17 1.385008580971e+03 -7.067448566395e+03 2.388467708508e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132298. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 6.66D+02 1.54D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 2.37D+02 2.93D+00. 123 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 8.12D-01 8.10D-02. 123 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 5.08D-04 2.08D-03. 90 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 7.58D-08 2.33D-05. 14 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 1.36D-11 4.24D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.03D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 599 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.061 4.337 206.970 -7.970 -2.178 156.181 572.011 10.229 435.595 -27.687 -8.806 289.272 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3511.100S 2018-01-18T23:36:37.000+01:00 -88.09140 -24.27249 -14.06109 -14.01491 -13.99910 -13.99864 -13.99608 -10.00719 -9.99084 -9.97590 -9.97303 -9.96216 -9.94917 -9.93264 -9.93030 -9.93008 -9.92077 -9.91975 -9.91875 -9.91496 -9.90256 -9.90216 -9.88798 -7.69223 -5.71545 -5.71008 -5.70201 -1.10028 -0.95152 -0.91262 -0.83708 -0.82606 -0.80938 -0.79488 -0.73489 -0.72761 -0.70272 -0.68481 -0.67924 -0.66648 -0.62244 -0.59553 -0.58600 -0.58376 -0.56125 -0.53986 -0.53284 -0.53112 -0.50069 -0.48665 -0.47921 -0.45968 -0.44376 -0.43956 -0.43453 -0.43085 -0.42129 -0.41973 -0.40229 -0.39570 -0.39550 -0.39154 -0.38444 -0.37596 -0.37144 -0.36370 -0.35942 -0.34540 -0.34042 -0.32772 -0.32131 -0.31941 -0.31611 -0.30413 -0.30211 -0.29961 -0.29307 -0.29019 -0.26875 -0.26635 -0.23631 -0.23066 -0.22902 -0.22305 -0.20641 -0.19949 -0.18132 -0.06315 -0.05837 -0.04212 -0.02565 0.00047 0.00406 0.04074 0.05016 0.06777 0.07628 0.07721 0.08908 0.09556 0.10207 0.10550 0.11607 0.11673 0.11848 0.12567 0.12672 0.13322 0.13808 0.14235 0.14555 0.15246 0.16148 0.16384 0.16715 0.17009 0.17137 0.17599 0.18545 0.19754 0.20258 0.21133 0.21712 0.22197 0.22483 0.22882 0.24113 0.24454 0.24882 0.25501 0.25862 0.26050 0.26533 0.26999 0.27014 0.27638 0.28205 0.29108 0.29826 0.30244 0.30792 0.31312 0.31530 0.32452 0.32777 0.33362 0.33982 0.34259 0.34386 0.35090 0.35634 0.36175 0.36520 0.36803 0.37009 0.37876 0.39014 0.39509 0.39717 0.40274 0.40434 0.41247 0.41423 0.41902 0.42888 0.43609 0.44137 0.45421 0.45918 0.47089 0.47418 0.48580 0.49107 0.49878 0.50193 0.51244 0.52273 0.54800 0.55956 0.56288 0.56850 0.58120 0.59096 0.60031 0.60308 0.61354 0.62549 0.63378 0.64190 0.65276 0.66481 0.68530 0.68945 0.71206 0.71967 0.73392 0.74402 0.74841 0.78410 0.79406 0.82041 0.84339 0.85361 0.87116 0.87506 0.88787 0.89695 0.90159 0.91103 0.92402 0.93665 0.94719 0.95429 0.95955 0.96838 0.98925 0.99952 1.01037 1.01736 1.02553 1.03738 1.06611 1.07456 1.07839 1.09281 1.10561 1.11932 1.12238 1.13328 1.15002 1.16490 1.17219 1.18332 1.18698 1.19597 1.25321 1.25786 1.26657 1.33281 1.34855 1.39631 1.43026 1.44835 1.46930 1.49338 1.55641 1.92608 5.13725 5.16130 5.28199 7.47568 22.30076 22.36354 22.44280 22.49137 22.49884 22.50608 22.55513 22.56925 22.60233 22.60499 22.63306 22.64202 22.65741 22.66482 22.73487 22.76207 31.45671 31.49134 31.53563 31.54859 31.57094 52.99105 191.73449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S F N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.277064 -0.200261 -0.169542 -0.050410 -0.069616 -0.056468 -0.590605 -0.380741 -0.349343 -0.339987 0.171132 0.087425 -0.241203 -0.337581 -0.692309 -0.051758 -0.781599 0.314501 0.166893 -0.318028 -0.360400 -0.236821 -0.199373 0.209800 0.238467 0.203779 0.229781 0.193605 0.200247 0.264315 0.218560 0.215684 0.213168 0.287342 0.307993 0.248101 0.327219 0.329109 0.255394 0.231428 0.235037 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 21 22 23 S F N N N N N C C C C C C C C C C C C C C C C 0.277064 -0.200261 -0.169542 -0.050410 -0.069616 -0.056468 0.065723 0.067526 0.084217 0.053864 0.171132 0.087425 0.023112 -0.337581 -0.044896 -0.051758 -0.186264 0.314501 0.166893 -0.069927 -0.105006 -0.005392 0.035664 0.00000 9.14704293e-01 8.44530645e-01 -7.60047081e-01 3.64060802e+02 4.33745634e+00 2.06969986e+02 -7.96950581e+00 -2.17831105e+00 1.56181173e+02 -20.0906 -3.6344 -0.0013 0.0004 0.0021 1.4044 7.9773 9.4566 19.2823 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.6784 8.1437 19.1201 31.9377 39.1414 57.5626 65.3113 94.9897 108.5905 113.2011 144.1524 157.4685 194.1605 196.9111 212.5472 234.5248 248.2947 276.6641 288.0770 300.4856 344.9402 358.9931 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