Gaussian 09 GINC-KIMIK2069 CBGUSER 000236301 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:10,11,7,8,19,17,18,15,16,13,12,6,5,14,9,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3/rA:43OOCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s3;s1s2;s5;s5;s9;s12;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23052.inp" -scrdir="/scratch/" chk=000236301.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236301 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R44 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 4 9 6 9 4 6 7 8 5 20 10 11 21 22 23 24 25 26 27 28 29 12 30 31 32 33 34 35 36 13 37 14 38 15 16 17 39 18 40 19 41 19 42 43 1.4594 1.4308 1.4399 1.4378 1.5606 1.5554 1.5308 1.5339 1.5502 1.1107 1.5348 1.5307 1.1192 1.1046 1.1026 1.0941 1.0937 1.103 1.0957 1.1018 1.0943 1.5009 1.1096 1.1002 1.094 1.094 1.1001 1.0962 1.0951 1.3364 1.093 1.4724 1.0954 1.4045 1.406 1.3975 1.0886 1.3963 1.0887 1.3981 1.0888 1.3992 1.0887 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 4 6 4 4 4 6 6 7 1 1 1 3 3 5 4 4 4 10 10 11 2 2 2 3 3 22 3 3 3 24 24 25 3 3 3 27 27 28 1 1 1 2 2 12 5 5 5 31 31 32 5 5 5 34 34 35 9 9 13 12 12 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 9 6 7 8 7 8 8 3 5 20 5 20 20 10 11 21 11 21 21 3 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 12 30 12 30 30 31 32 33 32 33 33 34 35 36 35 36 36 13 37 37 14 38 38 15 16 16 17 39 39 18 40 40 19 41 41 19 42 42 18 43 43 114.9273 113.3485 107.0552 111.0272 111.2861 109.0858 107.3165 110.8995 107.7737 102.0232 107.9532 117.4303 110.2569 110.6901 109.7005 111.7293 108.039 109.9224 108.1248 109.2358 111.4508 102.0309 108.8278 112.1294 112.2758 109.6188 112.1288 112.0514 109.5379 107.7561 107.7035 107.4598 111.3717 111.0064 112.4156 106.7692 107.7441 107.2616 109.1909 107.2515 110.0621 105.5519 109.554 115.0217 110.4283 111.265 112.0758 107.6932 107.3324 107.8528 111.6964 110.7629 111.9712 107.286 107.7233 107.1622 122.388 113.9879 123.6119 123.6611 121.0686 115.2594 121.1228 119.339 119.5355 120.0773 119.9346 119.9875 120.0762 119.9145 120.0065 120.2323 119.7987 119.9689 120.2257 119.8505 119.9238 119.8516 120.0994 120.049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 9 9 9 4 4 4 9 9 9 6 6 6 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 1 1 1 3 3 3 20 20 20 4 4 4 11 11 11 21 21 21 4 4 4 10 10 10 21 21 21 1 1 2 2 30 30 9 9 37 37 12 12 38 38 13 13 16 16 13 13 15 15 14 14 39 39 14 14 40 40 15 15 41 41 16 16 42 42 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 9 9 9 6 6 6 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 5 20 2 12 30 3 22 23 1 12 30 1 5 20 1 5 20 1 5 20 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 11 21 10 11 21 10 11 21 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 37 13 37 13 37 14 38 14 38 15 16 15 16 17 39 17 39 18 40 18 40 19 41 19 41 19 42 19 42 18 43 18 43 17 43 17 43 60.0192 -175.7255 -59.0628 -60.0277 -173.9404 60.2634 -57.0971 -176.9361 67.2547 57.07 172.0825 -63.5323 -53.9996 -168.3826 63.603 64.9708 -49.4123 -177.4267 -170.9784 74.6385 -53.3759 54.3859 168.0605 -68.0029 -65.8325 47.8422 171.7788 173.9503 -72.3751 51.5615 62.8031 -175.8701 -56.7107 -179.4542 -58.1274 61.032 -61.4674 59.8594 179.0188 174.7315 -66.4429 53.7048 57.912 176.7376 -63.1147 -61.1454 57.6802 177.8279 50.7736 172.9359 -66.8797 168.3015 -69.5362 50.6482 -63.8917 58.2705 178.4549 -55.1479 -174.6836 64.4635 -178.3809 62.0834 -58.7695 62.4519 -57.0838 -177.9367 62.1682 -178.3036 -58.7497 -175.797 -56.2688 63.2851 -57.3124 62.2159 -178.2303 -49.9549 128.8192 -166.2954 12.4787 72.8207 -108.4052 -179.4523 1.8038 1.8926 -176.8513 42.4978 -138.1064 -138.6918 40.7039 179.4944 -0.2205 0.0998 -179.6151 -179.7943 0.8219 -0.3888 -179.7726 0.1644 -179.9112 179.8791 -0.1965 0.4152 -179.598 179.7984 -0.2148 -0.1404 179.8526 179.9353 -0.0716 -0.15 179.857 179.8633 -0.1298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 258 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 11534 LenP2D= 36550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.03D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00197 0.00271 0.00323 0.00354 0.00375 0.00426 0.00665 0.01208 0.01725 0.01754 0.01954 0.02053 0.02072 0.02090 0.02107 0.02115 0.02117 0.02121 0.02137 0.02144 0.03054 0.03293 0.03514 0.03892 0.04369 0.04500 0.04982 0.05246 0.05273 0.05317 0.05467 0.05504 0.05559 0.05578 0.05604 0.05623 0.05678 0.05822 0.06556 0.06893 0.07186 0.08789 0.09851 0.10676 0.11728 0.12754 0.14717 0.15337 0.15382 0.15509 0.15836 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16009 0.16010 0.16019 0.16026 0.16054 0.16073 0.16184 0.16282 0.16844 0.18065 0.19495 0.20797 0.21873 0.21990 0.22001 0.22714 0.23568 0.24604 0.26117 0.26694 0.27812 0.28701 0.29261 0.29555 0.29733 0.31656 0.31742 0.32326 0.32467 0.32582 0.33180 0.33249 0.33356 0.33441 0.33595 0.33872 0.34111 0.34144 0.34206 0.34244 0.34342 0.34351 0.34374 0.34401 0.34415 0.34489 0.34956 0.34958 0.34968 0.35038 0.35105 0.35924 0.36728 0.37670 0.38879 0.41354 0.41597 0.41938 0.45265 0.45677 0.46002 0.47574 0.58379 RFO step: Lambda=-7.81914649D-09. 1 2 0.00041655 0.00000010 0.00000008 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 R44 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 A74 A75 A76 A77 A78 A79 A80 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.82720 2.74030 2.77935 2.77780 2.97255 2.95512 2.92205 2.93379 2.93337 2.11410 2.93012 2.92375 2.09431 2.08462 2.10815 2.08803 2.09070 2.08469 2.09293 2.07949 2.09233 2.83877 2.12139 2.08250 2.08925 2.09372 2.08430 2.08931 2.09082 2.57063 2.07231 2.79058 2.07512 2.69313 2.69036 2.66216 2.07063 2.66707 2.07343 2.67734 2.07123 2.67125 2.07081 2.07053 1.96686 1.89375 1.86451 1.94526 1.96213 1.91344 1.82883 1.94384 1.89714 1.80114 1.88457 2.09247 1.87643 1.90299 1.90815 2.00606 1.85706 1.90909 1.88447 1.89494 1.98458 1.83749 1.90556 1.92261 1.90821 1.90316 1.94576 1.92608 1.92716 1.87924 1.89521 1.88873 1.91513 1.96344 1.94870 1.87090 1.87753 1.88450 1.93655 1.93240 1.88928 1.88236 1.86953 1.95320 1.93886 1.92791 1.93085 1.89553 1.88978 1.87927 1.96754 1.90625 1.94843 1.87311 1.88918 1.87565 2.16394 1.98250 2.13672 2.21306 2.04284 2.02727 2.15323 2.07045 2.05951 2.10914 2.09272 2.08132 2.11599 2.07645 2.09074 2.10223 2.08988 2.09107 2.09520 2.09232 2.09567 2.08430 2.09844 2.10044 1.02751 -3.01647 -1.00311 -1.09884 3.09477 0.94783 -1.02380 -3.12993 1.11217 1.05232 -3.11165 -1.00640 -0.91424 -2.97722 1.12161 1.17555 -0.88742 -3.07178 -2.91100 1.30921 -0.87515 0.96453 3.02213 -1.16998 -1.14566 0.91195 3.00302 3.04965 -1.17592 0.91515 1.10673 -3.08897 -1.00161 -3.11586 -1.02838 1.05898 -1.09996 0.98752 3.07488 2.84391 -1.35818 0.76389 0.82552 2.90661 -1.25450 -1.24188 0.83922 2.96129 1.08554 -3.04331 -0.94542 -3.08632 -0.93199 1.16590 -0.91458 1.23975 -2.94555 -0.90969 -3.01436 1.18970 -3.12035 1.05815 -1.02096 1.10379 -1.00089 -3.08001 1.22997 -2.97272 -0.90098 -2.89939 -0.81889 1.25285 -0.84691 1.23359 -2.97786 -0.21627 2.93313 -2.33807 0.81133 1.89317 -1.24061 -3.12676 0.02157 0.00635 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0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00013 0.00020 0.00017 -0.00001 -0.00005 0.00004 0.00004 0.00004 0.00002 -0.00005 -0.00005 -0.00003 -0.00015 -0.00022 -0.00024 -0.00019 -0.00026 -0.00028 -0.00012 -0.00019 -0.00021 0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00004 0.00004 0.00006 -0.00033 -0.00035 -0.00030 -0.00036 -0.00038 -0.00033 -0.00043 -0.00045 -0.00040 -0.00079 -0.00084 -0.00083 -0.00075 -0.00080 -0.00079 -0.00068 -0.00072 -0.00071 0.00002 -0.00005 0.00000 0.00005 -0.00002 0.00003 0.00007 0.00000 0.00006 -0.00023 -0.00024 -0.00024 -0.00016 -0.00017 -0.00018 -0.00015 -0.00016 -0.00017 -0.00010 -0.00007 -0.00008 -0.00015 -0.00012 -0.00013 -0.00018 -0.00016 -0.00016 0.00031 0.00029 0.00030 0.00028 0.00021 0.00019 -0.00002 -0.00001 0.00001 0.00001 0.00006 0.00012 0.00006 0.00012 0.00000 0.00001 -0.00006 -0.00005 -0.00002 -0.00002 0.00004 0.00003 0.00005 0.00003 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 2.82719 2.74034 2.77934 2.77766 2.97255 2.95510 2.92205 2.93381 2.93335 2.11410 2.93009 2.92375 2.09432 2.08462 2.10814 2.08802 2.09069 2.08469 2.09293 2.07949 2.09231 2.83878 2.12139 2.08249 2.08925 2.09371 2.08427 2.08930 2.09082 2.57061 2.07230 2.79058 2.07511 2.69312 2.69034 2.66215 2.07062 2.66706 2.07342 2.67733 2.07123 2.67124 2.07081 2.07052 1.96680 1.89383 1.86447 1.94533 1.96217 1.91339 1.82881 1.94383 1.89711 1.80118 1.88451 2.09252 1.87643 1.90297 1.90815 2.00603 1.85713 1.90906 1.88445 1.89496 1.98454 1.83749 1.90556 1.92262 1.90820 1.90317 1.94575 1.92608 1.92717 1.87923 1.89519 1.88876 1.91516 1.96340 1.94873 1.87086 1.87753 1.88451 1.93655 1.93238 1.88924 1.88241 1.86960 1.95316 1.93885 1.92793 1.93085 1.89554 1.88977 1.87926 1.96754 1.90625 1.94841 1.87312 1.88918 1.87565 2.16394 1.98249 2.13673 2.21303 2.04286 2.02728 2.15321 2.07045 2.05952 2.10913 2.09272 2.08133 2.11598 2.07645 2.09075 2.10223 2.08988 2.09108 2.09520 2.09232 2.09566 2.08431 2.09844 2.10043 1.02763 -3.01628 -1.00294 -1.09885 3.09471 0.94788 -1.02376 -3.12989 1.11219 1.05227 -3.11170 -1.00643 -0.91439 -2.97744 1.12137 1.17536 -0.88768 -3.07206 -2.91112 1.30902 -0.87536 0.96454 3.02215 -1.16995 -1.14567 0.91193 3.00302 3.04969 -1.17589 0.91520 1.10640 -3.08932 -1.00191 -3.11622 -1.02876 1.05865 -1.10039 0.98707 3.07448 2.84312 -1.35901 0.76306 0.82477 2.90582 -1.25529 -1.24255 0.83850 2.96058 1.08556 -3.04336 -0.94542 -3.08627 -0.93201 1.16593 -0.91451 1.23975 -2.94549 -0.90991 -3.01460 1.18946 -3.12051 1.05798 -1.02114 1.10364 -1.00105 -3.08017 1.22987 -2.97279 -0.90106 -2.89954 -0.81902 1.25272 -0.84709 1.23343 -2.97802 -0.21596 2.93342 -2.33777 0.81161 1.89338 -1.24043 -3.12678 0.02155 0.00636 -3.12849 -0.01315 3.12770 3.12176 -0.02058 3.13905 -0.00576 -0.00180 3.13657 -3.13929 0.00334 0.00160 -3.13897 0.00054 3.14071 -3.13785 0.00232 -0.00014 -3.14130 3.14042 -0.00074 0.00096 3.14119 -3.13921 0.00102 -0.00116 -3.14139 3.14000 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.002035 0.000417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.941102e-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 R44 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 4 9 6 9 4 6 7 8 5 20 10 11 21 22 23 24 25 26 27 28 29 12 30 31 32 33 34 35 36 13 37 14 38 15 16 17 39 18 40 19 41 19 42 43 1.4961 1.4501 1.4708 1.4699 1.573 1.5638 1.5463 1.5525 1.5523 1.1187 1.5506 1.5472 1.1083 1.1031 1.1156 1.1049 1.1063 1.1032 1.1075 1.1004 1.1072 1.5022 1.1226 1.102 1.1056 1.1079 1.103 1.1056 1.1064 1.3603 1.0966 1.4767 1.0981 1.4251 1.4237 1.4088 1.0957 1.4114 1.0972 1.4168 1.096 1.4136 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 4 6 4 4 4 6 6 7 1 1 1 3 3 5 4 4 4 10 10 11 2 2 2 3 3 22 3 3 3 24 24 25 3 3 3 27 27 28 1 1 1 2 2 12 5 5 5 31 31 32 5 5 5 34 34 35 9 9 13 12 12 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 9 6 7 8 7 8 8 3 5 20 5 20 20 10 11 21 11 21 21 3 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 12 30 12 30 30 31 32 33 32 33 33 34 35 36 35 36 36 13 37 37 14 38 38 15 16 16 17 39 39 18 40 40 19 41 41 19 42 42 18 43 43 112.6929 108.504 106.8283 111.455 112.4216 109.6321 104.7844 111.3741 108.6983 103.1977 107.978 119.8895 107.5114 109.0335 109.3287 114.939 106.4017 109.383 107.972 108.5721 113.7078 105.2802 109.1804 110.1576 109.3323 109.0428 111.4836 110.3563 110.4179 107.6726 108.5874 108.2162 109.7289 112.4966 111.6525 107.1944 107.5748 107.9741 110.9564 110.7186 108.248 107.8513 107.1162 111.9101 111.0887 110.4613 110.6296 108.606 108.2762 107.674 112.7316 109.22 111.637 107.3211 108.2422 107.4666 123.9844 113.5889 122.4251 126.799 117.0462 116.1537 123.3713 118.6278 118.001 120.8447 119.904 119.251 121.2375 118.9717 119.7908 120.4488 119.7415 119.8097 120.0461 119.8809 120.073 119.4218 120.2316 120.3466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 9 9 9 4 4 4 9 9 9 6 6 6 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 1 1 1 3 3 3 20 20 20 4 4 4 11 11 11 21 21 21 4 4 4 10 10 10 21 21 21 1 1 2 2 30 30 9 9 37 37 12 12 38 38 13 13 16 16 13 13 15 15 14 14 39 39 14 14 40 40 15 15 41 41 16 16 42 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 9 9 9 6 6 6 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 5 20 2 12 30 3 22 23 1 12 30 1 5 20 1 5 20 1 5 20 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 11 21 10 11 21 10 11 21 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 37 13 37 13 37 14 38 14 38 15 16 15 16 17 39 17 39 18 40 18 40 19 41 19 41 19 42 19 42 18 43 18 43 17 43 17 58.8719 -172.8313 -57.4742 -62.9591 177.317 54.3069 -58.6592 -179.3317 63.7228 60.2934 -178.2843 -57.6625 -52.3822 -170.5819 64.2635 67.3543 -50.8454 -176.0 -166.788 75.0122 -50.1424 55.2633 173.1556 -67.035 -65.6414 52.251 172.0604 174.7322 -67.3754 52.434 63.4109 -176.985 -57.388 -178.5258 -58.9216 60.6753 -63.0233 56.5809 176.1779 162.9442 -77.8179 43.7677 47.2988 166.5368 -71.8777 -71.1543 48.0836 169.6692 62.197 -174.3689 -54.1687 -176.833 -53.3989 66.8013 -52.4017 71.0323 -168.7674 -52.1213 -172.7104 68.1649 -178.7831 60.6278 -58.497 63.2425 -57.3466 -176.4713 70.472 -170.3244 -51.6223 -166.1228 -46.9192 71.7829 -48.5244 70.6792 -170.6187 -12.3914 168.056 -133.9615 46.4859 108.4707 -71.0819 -179.1501 1.2356 0.3641 -179.2502 -0.7569 179.1968 178.8603 -1.1859 179.8544 -0.3309 -0.0997 179.7151 -179.8667 0.1926 0.0896 -179.8511 0.0283 179.9481 -179.7877 0.1322 -0.0075 -179.9833 179.9327 -0.0432 0.056 179.9775 -179.8637 0.0577 -0.0662 -179.9876 179.9096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 236.1806999999999 AuxInfo=1/0/N:10,11,7,8,19,17,18,15,16,13,12,6,5,14,9,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3/rA:43OOCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s3;s1s2;s5;s5;s9;s12;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338166 0.000000 2.440443 2.475953 0.000000 1.459421 2.853585 1.560571 0.000000 2.339987 4.237873 2.658449 1.550189 0.000000 2.788510 1.439867 1.555359 2.505657 3.945861 0.000000 2.970269 2.995063 1.530781 2.548135 3.057989 2.513857 0.000000 3.803463 3.779866 1.533911 2.554655 3.303279 2.488430 2.524171 0.000000 1.430832 1.437791 2.900116 2.436678 3.687299 2.404458 3.574626 4.256157 0.000000 2.672282 4.953576 3.961123 2.522433 1.534770 4.981936 4.397513 4.706620 3.987406 0.000000 3.734780 5.333030 3.256528 2.550110 1.530688 4.676875 3.771088 3.165794 4.951369 2.509886 0.000000 2.360920 2.340360 4.191826 3.712767 4.673069 3.665705 4.477371 5.644668 1.500949 4.682595 6.095437 0.000000 2.851676 3.605750 5.102484 4.284683 4.910176 4.829587 5.344639 6.541650 2.487521 4.504166 6.385913 1.336413 0.000000 4.256355 4.795878 6.453954 5.708297 6.218974 6.123976 6.510521 7.932151 3.867307 5.708614 7.722904 2.476984 1.472431 0.000000 5.236348 5.216439 7.231867 6.666705 7.376955 6.626684 7.318111 8.700517 4.515298 6.976932 8.866414 3.057659 2.505703 1.404512 0.000000 4.943461 5.878078 7.218617 6.357566 6.548405 7.132645 7.113353 8.693441 4.902931 5.849225 8.045510 3.632021 2.484708 1.406037 2.428291 0.000000 6.546877 6.541890 8.552664 7.994065 8.609532 7.966540 8.526176 10.041332 5.894234 8.134904 10.117885 4.417217 3.783295 2.427529 1.397463 2.798036 0.000000 6.313964 7.076639 8.538886 7.737128 7.911583 8.388348 8.348121 10.032765 6.193640 7.193385 9.407437 4.829592 3.768629 2.427808 2.798200 1.396274 2.420731 0.000000 7.008527 7.365566 9.137307 8.464959 8.846468 8.758925 8.988668 10.646564 6.614772 8.231790 10.362084 5.149701 4.277611 2.805317 2.423844 2.423726 1.398084 1.399230 0.000000 2.088781 3.232703 2.206682 1.110745 2.203079 2.772271 3.510607 2.758919 2.678380 2.810292 2.800755 4.064848 4.594522 6.063529 6.953921 6.800001 8.317200 8.188240 8.863701 0.000000 2.611609 4.354348 2.832582 2.174918 1.119218 4.175405 2.624724 3.630230 3.978325 2.162616 2.173589 4.752920 4.999317 6.177004 7.353074 6.391553 8.511310 7.695996 8.664217 3.108635 0.000000 3.738112 1.989053 2.221170 3.487228 4.812172 1.104580 2.695091 2.859950 3.282529 5.956081 5.455899 4.319651 5.572861 6.747989 7.119591 7.778399 8.400958 8.961443 9.241632 3.833606 4.875541 0.000000 3.257144 2.076937 2.221492 2.834864 4.345643 1.102603 3.489338 2.689254 2.713324 5.255961 4.908526 4.075625 5.185147 6.526311 6.964553 7.611432 8.337714 8.881694 9.205257 2.648914 4.813857 1.803797 0.000000 3.429636 3.992272 2.191384 2.839700 2.765086 3.489540 1.094111 2.809606 4.341120 4.157238 3.262376 5.205590 5.887369 7.030359 7.971158 7.453594 9.139277 8.689434 9.462978 3.839151 2.102405 3.733052 4.365852 0.000000 3.930074 3.371024 2.190126 3.514511 4.109051 2.759884 1.093716 2.795600 4.279256 5.484389 4.646569 5.127662 6.122992 7.216985 7.888386 7.881370 9.063606 9.053643 9.594160 4.367135 3.662229 2.484439 3.748116 1.767249 0.000000 2.593996 2.655277 2.165454 2.754969 3.272529 2.749655 1.102984 3.478463 3.122234 4.336845 4.334010 3.704292 4.526151 5.573946 6.374898 6.145303 7.530280 7.333774 7.956459 3.786527 2.712314 2.980570 3.797580 1.774148 1.771070 0.000000 4.608667 4.091864 2.185957 3.515550 4.306966 2.716214 2.797264 1.095703 4.869829 5.747592 4.162190 6.196337 7.218409 8.556712 9.217649 9.375756 10.539447 10.674754 11.207628 3.758116 4.473749 2.647812 2.962755 3.185218 2.623426 3.798337 0.000000 4.214402 4.635864 2.185962 2.864232 3.060732 3.468872 2.766862 1.101771 4.954342 4.521219 2.523894 6.288277 7.049841 8.427991 9.318056 9.043694 10.632565 10.391194 11.120935 3.168404 3.310784 3.843873 3.740802 2.602990 3.121207 3.783437 1.763822 0.000000 4.076974 4.078413 2.197817 2.781208 3.641635 2.774467 3.492256 1.094263 4.396137 4.849280 3.361785 5.874657 6.736201 8.177359 8.911289 9.003981 10.287726 10.365981 10.950059 2.527940 4.239912 3.294410 2.521115 3.810886 3.817730 4.335056 1.768841 1.768279 0.000000 2.089881 2.089556 3.321245 2.712490 4.039217 2.696700 4.335268 4.413562 1.109556 4.204408 5.122305 2.211958 2.971415 4.351700 4.898619 5.447594 6.294768 6.728753 7.091769 2.476005 4.585123 3.657694 2.535218 5.077067 5.021077 4.075907 5.074900 5.170586 4.273730 0.000000 2.251885 4.582277 4.146562 2.726412 2.178194 4.927503 4.469244 5.179201 3.466847 1.100151 3.472059 3.860499 3.505982 4.638958 5.937654 4.749969 7.060941 6.098566 7.132397 3.114679 2.513753 5.893990 5.273313 4.393864 5.554451 4.141141 6.161444 5.164198 5.375253 3.801078 0.000000 3.651104 5.937150 4.804318 3.486433 2.184100 5.951473 5.028834 5.445905 5.006738 1.094008 2.784668 5.575260 5.264558 6.322476 7.659571 6.237185 8.721996 7.506981 8.658705 3.833147 2.487845 6.873840 6.282516 4.579242 6.100463 4.973659 6.468094 5.073329 5.653875 5.282059 1.771656 0.000000 3.105844 5.267549 4.344493 2.824109 2.194164 5.222840 5.083435 4.915009 4.206055 1.093978 2.770275 5.007928 4.806166 6.056834 7.261804 6.290811 8.452585 7.637123 8.619609 2.664715 3.094726 6.269903 5.268335 4.941749 6.142609 5.109902 5.999437 4.796139 4.810318 4.131033 1.767547 1.768465 0.000000 4.148060 5.333486 2.974664 2.837366 2.190481 4.462348 3.366772 2.521882 5.248178 3.481654 1.100080 6.465211 6.939771 8.287119 9.359371 8.685574 10.628322 10.039750 10.936941 3.186501 2.512555 5.063660 4.755591 2.798745 4.054483 4.156628 3.373155 1.629192 2.906684 5.481835 4.335496 3.778741 3.806829 0.000000 4.510043 6.282897 4.250306 3.505903 2.175865 5.710000 4.525175 4.168065 5.825545 2.730341 1.096219 6.840901 6.979966 8.232046 9.458267 8.381917 10.645904 9.703645 10.758700 3.802481 2.528365 6.462544 5.991525 3.821193 5.394006 5.017677 5.100531 3.386139 4.407248 6.045004 3.755476 2.553461 3.064063 1.768766 0.000000 4.059037 5.588485 3.636160 2.812385 2.190097 4.863511 4.491607 3.344852 5.120624 2.804295 1.095088 6.361043 6.640024 8.030135 9.130019 8.433811 10.419502 9.816001 10.729655 2.611855 3.102495 5.718392 4.846929 4.160049 5.333619 5.072514 4.380074 2.854375 3.174086 5.052005 3.802504 3.194889 2.619081 1.772809 1.763340 0.000000 3.192274 2.376427 4.580549 4.439579 5.480497 3.815187 4.689736 6.031640 2.186675 5.658210 6.877471 1.093044 2.144293 2.775803 2.927154 3.996238 4.195678 4.995756 5.080430 4.853410 5.437980 4.208187 4.309333 5.528212 5.135093 3.854504 6.412089 6.753285 6.337241 2.910768 4.858622 6.531472 6.040291 7.118126 7.653654 7.196980 0.000000 2.678640 4.060094 5.098958 3.992547 4.397514 5.069980 5.467879 6.442195 2.725869 3.712889 5.823406 2.120588 1.095415 2.178189 3.364992 2.748315 4.540072 4.105440 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2.386668 3.648955 4.253012 0.000000 2.840467 5.133246 4.013015 2.531216 1.550551 5.023037 4.595723 4.699308 4.116950 0.000000 3.826252 5.427732 3.236939 2.613167 1.547180 4.702470 3.654171 3.215936 5.039739 2.527909 0.000000 2.429145 2.402332 4.306595 3.781656 4.802545 3.704507 4.735143 5.718205 1.502210 4.924297 6.250841 0.000000 2.797744 3.575266 5.078659 4.284062 4.913618 4.802567 5.311888 6.543130 2.528157 4.759382 6.450490 1.360317 0.000000 4.263414 4.827651 6.515296 5.753036 6.288231 6.158736 6.628659 7.998687 3.925532 6.004954 7.834499 2.537264 1.476709 0.000000 5.258255 5.234314 7.295866 6.725506 7.460709 6.663302 7.429784 8.760452 4.579212 7.272180 8.992344 3.077162 2.554788 1.425143 0.000000 5.016217 6.010045 7.381869 6.462757 6.685365 7.257635 7.384278 8.861909 5.014664 6.200040 8.213281 3.783229 2.494409 1.423676 2.441927 0.000000 6.602626 6.618123 8.677461 8.083861 8.730004 8.058222 8.737207 10.155418 5.984272 8.452172 10.272604 4.483033 3.837555 2.464618 1.408753 2.816228 0.000000 6.415622 7.251513 8.753685 7.870378 8.080752 8.560266 8.702128 10.246720 6.328129 7.552661 9.601109 4.999031 3.802892 2.470380 2.825142 1.411354 2.443985 0.000000 7.105284 7.518564 9.336645 8.594584 9.011045 8.918401 9.315225 10.837976 6.743523 8.583248 10.553759 5.287309 4.333221 2.857427 2.452508 2.447018 1.416788 1.413563 0.000000 2.126743 3.291001 2.187444 1.118731 2.189470 2.751816 3.521266 2.737552 2.674925 2.697698 2.953709 4.051849 4.660296 6.118335 7.024115 6.879992 8.391249 8.274772 8.952516 0.000000 2.511725 4.422259 2.977507 2.146937 1.108264 4.261631 2.859597 3.894047 3.920456 2.166311 2.171234 4.794395 4.747473 6.032848 7.239276 6.331833 8.453255 7.693625 8.660780 3.070435 0.000000 3.800289 2.057965 2.202551 3.491735 4.850208 1.103132 2.723122 2.757847 3.317530 6.018370 5.411779 4.457724 5.593287 6.863411 7.236809 8.005659 8.597215 9.257711 9.526251 3.785926 5.015458 0.000000 3.243339 2.117972 2.201129 2.800558 4.312731 1.115582 3.504477 2.619175 2.657129 5.157647 4.932290 4.015353 5.180331 6.537399 6.993921 7.670854 8.394987 8.970849 9.296521 2.564803 4.830634 1.806786 0.000000 3.534947 4.089826 2.205297 2.869704 2.868567 3.519449 1.104937 2.851796 4.431305 4.376286 3.075092 5.494898 5.878073 7.181086 8.115362 7.765005 9.386590 9.088700 9.831665 3.850229 2.428796 3.753844 4.369108 0.000000 4.024111 3.441720 2.192072 3.540423 4.202993 2.775344 1.106350 2.783691 4.351742 5.674884 4.513015 5.400244 6.101705 7.361158 8.021246 8.197403 9.313906 9.469594 9.979764 4.358569 3.935092 2.495806 3.757430 1.785247 0.000000 2.707176 2.752491 2.190474 2.804146 3.378394 2.789491 1.103170 3.518016 3.244344 4.630859 4.242855 4.044977 4.501493 5.724088 6.514524 6.460550 7.778224 7.736735 8.328353 3.832675 2.865600 3.044990 3.836321 1.793026 1.789987 0.000000 4.635119 4.012070 2.190372 3.533002 4.439303 2.577314 2.896571 1.107533 4.766364 5.774325 4.264443 6.183442 7.134046 8.550106 9.179124 9.508856 10.571373 10.862610 11.350560 3.673073 4.827417 2.410382 2.748902 3.346212 2.684236 3.861933 0.000000 4.396525 4.709293 2.220025 3.024415 3.307147 3.455280 2.754619 1.100417 5.042921 4.688127 2.688913 6.472544 7.148275 8.601078 9.469499 9.338551 10.843865 10.733147 11.426722 3.294240 3.735927 3.699009 3.699480 2.607465 2.999376 3.803749 1.777106 0.000000 4.086498 4.153080 2.214645 2.751528 3.591671 2.819075 3.524416 1.107211 4.365774 4.629594 3.364764 5.867979 6.725054 8.192898 8.944888 9.071591 10.349001 10.462389 11.046932 2.426923 4.345104 3.285138 2.513352 3.812850 3.842668 4.374499 1.786922 1.785720 0.000000 2.093438 2.095772 3.219827 2.642600 3.989604 2.575910 4.312213 4.256588 1.122590 4.199827 5.161598 2.185265 3.208075 4.534183 5.104498 5.624250 6.490005 6.910598 7.287151 2.370963 4.457342 3.573030 2.345707 5.063349 4.982073 4.131919 4.788742 5.125758 4.083916 0.000000 2.422677 4.797836 4.253059 2.721968 2.201879 5.000448 4.798031 5.208239 3.592640 1.102010 3.498888 4.124065 3.790771 4.966920 6.254058 5.136629 7.398909 6.485312 7.506712 2.923741 2.536170 6.033798 5.164347 4.757637 5.889544 4.595332 6.219747 5.371478 5.165758 3.751591 0.000000 3.778072 6.112051 4.872338 3.497861 2.196600 6.007162 5.235999 5.483144 5.120863 1.105583 2.779401 5.811750 5.463113 6.584031 7.926464 6.560634 9.018878 7.848326 8.993273 3.754309 2.489923 6.955799 6.206826 4.815377 6.314080 5.258268 6.567189 5.286180 5.475830 5.278944 1.792818 0.000000 3.379877 5.475288 4.318734 2.848937 2.200522 5.220328 5.190899 4.745531 4.431835 1.107947 2.765450 5.341333 5.319562 6.577904 7.772055 6.849451 8.970541 8.187329 9.162257 2.561754 3.095158 6.248868 5.118878 5.040937 6.213450 5.361469 5.830759 4.787533 4.418425 4.226537 1.791022 1.787076 0.000000 4.236784 5.477923 3.074252 2.994102 2.220160 4.623084 3.175213 2.865610 5.374854 3.500482 1.102963 6.624584 6.913598 8.303348 9.405068 8.740805 10.699280 10.123405 11.031517 3.510000 2.476866 5.132926 4.995632 2.426321 3.862268 3.934125 3.767032 2.074683 3.308109 5.608576 4.372598 3.728485 3.833985 0.000000 4.566576 6.389825 4.296129 3.542711 2.177702 5.765058 4.545567 4.299732 5.881769 2.650952 1.105615 6.972295 6.989074 8.294171 9.538989 8.496989 10.755766 9.846204 10.902365 3.867806 2.567893 6.485475 6.004411 3.818182 5.418072 5.034858 5.326093 3.673353 4.420322 6.026992 3.696961 2.443310 2.928110 1.779056 0.000000 4.203421 5.627217 3.433496 2.837565 2.209141 4.743713 4.218550 3.048169 5.231666 2.890710 1.106415 6.544714 6.876782 8.297811 9.396609 8.763589 10.710551 10.162898 11.064184 2.756529 3.101739 5.473379 4.727332 3.820479 4.985491 4.906315 4.099727 2.614188 2.846771 5.118985 3.878514 3.290193 2.687476 1.790166 1.783499 0.000000 3.396935 2.598335 4.909561 4.623817 5.783770 3.988664 5.347628 6.252020 2.185784 5.967514 7.177117 1.096617 2.157028 2.844508 2.841139 4.242423 4.211077 5.264082 5.257572 4.805554 5.795990 4.565752 4.223876 6.223459 5.844207 4.668596 6.560466 7.104810 6.385068 2.642979 5.188361 6.885439 6.312092 7.489582 7.959629 7.407850 0.000000 2.385687 3.885074 4.820902 3.808772 4.130890 4.888128 5.010382 6.255343 2.712658 3.848725 5.677140 2.101134 1.098106 2.194547 3.502421 2.656090 4.659076 4.066082 4.892030 4.267520 3.916646 5.760907 5.297351 5.391356 5.928471 4.254463 6.974553 6.720688 6.447229 3.389520 2.856653 4.451218 4.518101 6.205901 6.102582 6.178785 3.100760 0.000000 5.183884 4.696261 6.975707 6.577307 7.514150 6.137430 7.192476 8.386781 4.243018 7.470639 9.003267 2.799389 2.798094 2.188310 1.095731 3.440764 2.166506 3.920780 3.439201 6.814686 7.368527 6.626043 6.415281 7.992540 7.681230 6.335762 8.701268 9.183991 8.552893 4.699761 6.517267 8.237808 7.898903 9.359636 9.658566 9.332085 2.194604 3.875701 0.000000 4.719628 6.117225 7.118751 6.072388 6.058694 7.224121 7.093359 8.558116 5.028578 5.466391 7.544518 4.043951 2.683810 2.178070 3.436139 1.097210 3.913437 2.175900 3.439831 6.529958 5.671187 8.034514 7.655370 7.331057 7.991479 6.222071 9.294951 8.925386 8.770626 5.643065 4.431009 5.693639 6.175937 8.115329 7.716824 8.144000 4.732433 2.374963 4.349341 0.000000 7.418301 7.144361 9.361823 8.876006 9.630135 8.599684 9.437838 10.814229 6.650127 9.410142 11.162271 5.159206 4.723539 3.454144 2.172069 3.912272 1.096048 3.437572 2.180031 9.146214 9.376793 9.054059 8.902358 10.157647 9.929603 8.488373 11.148676 11.560845 11.000023 7.103858 8.369816 10.025798 9.889350 11.555955 11.699084 11.563964 4.679462 5.628946 2.487908 5.009481 0.000000 7.115872 8.160825 9.482476 8.523086 8.558257 9.418562 9.375575 10.961438 7.189714 7.928966 10.037977 5.939232 4.669704 3.458898 3.920958 2.175727 3.439659 1.095828 2.179780 8.950549 8.126063 10.142160 9.846227 9.659303 10.183835 8.416475 11.631159 11.370636 11.184161 7.773056 6.886796 8.082351 8.591486 10.588129 10.170567 10.643543 6.292966 4.737456 5.016605 2.502427 4.346591 0.000000 8.198064 8.578294 10.423602 9.686889 10.075633 9.990603 10.369649 11.928880 7.831297 9.614875 11.614843 6.366425 5.428836 3.953100 3.444641 3.441823 2.184260 2.182584 1.095676 10.042919 9.703773 10.573515 10.367985 10.876156 11.015179 9.366200 12.430914 12.514157 12.141603 8.360947 8.535069 9.981381 10.192893 12.094134 11.933855 12.136789 6.281450 5.966598 4.340989 4.346974 2.513329 2.516255 0.000000 0.7805770 0.1576447 0.1385766 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= 229 230 230 230 230 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 11445 LenP2D= 36202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.93D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -811.122907278481 -811.252877988671 -0.129970710190 -811.506046102290 -0.253168113619 -811.511863973890 -0.005817871600 -811.516441423430 -0.004577449540 -811.516812471591 -0.000371048161 -811.516844705320 -0.000032233729 -811.516850799735 -0.000006094415 -811.517091209545 -0.000240409810 -811.517094555498 -0.000003345953 -811.517093994588 0.000000560910 -811.517094700604 -0.000000706016 -811.517094703267 -0.000000002663 -811.517094703792 -0.000000000525 -811.517094703856 -0.000000000063 -811.517094703896 -0.000000000041 -811.517094704 16 8.081852899768e+02 -4.777200596959e+03 1.713467100748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.92984065e-01 1.20737410e-01 3.64082349e-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 42 43 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012600810 0.012645273 -0.001880788 -0.017326023 -0.017987740 -0.004503018 0.008416982 -0.004255777 0.006061251 -0.001264963 0.004787793 -0.008187243 0.002782359 -0.001272922 -0.001021630 0.002219484 -0.003352632 -0.005479689 -0.010210514 0.002193871 -0.003598793 0.006095608 0.002295960 -0.004234561 -0.002972168 -0.003577586 -0.009824578 -0.009419325 0.000214060 -0.003820650 0.006609574 0.001393881 -0.007167157 0.011656065 -0.014823251 0.009369203 -0.013965221 0.013384973 0.000398774 0.011331772 0.001660011 0.002552509 -0.000343449 -0.007280194 0.000731133 0.000391177 0.005873965 0.000644307 -0.005029792 -0.008985692 0.001824619 -0.003208504 0.008847661 -0.005281529 -0.010194099 0.000678289 -0.003210987 0.005155309 0.000191029 0.003542700 0.000302752 -0.000148995 0.008351294 0.007877933 0.001614575 0.001556204 0.005998421 0.001327867 0.006653329 0.004380898 0.004253859 -0.002771216 0.004078051 -0.006996760 -0.001245697 -0.000558414 0.000209936 -0.001159162 0.000938387 -0.007378238 -0.002059663 0.001085055 -0.006406614 0.000378277 0.000656258 0.000410445 0.008449051 0.001495988 0.000617079 0.006379001 -0.000472649 0.000239553 -0.000505418 0.003295206 0.006699554 -0.003461225 0.003118037 0.000409389 0.008564936 0.001059493 0.005968868 -0.000535667 0.000012842 0.006026325 -0.002296108 0.000666709 -0.000671988 0.007762115 -0.002654157 -0.000755940 -0.000442604 0.005052229 0.000741242 -0.000538101 0.002284395 -0.002950874 0.003156874 0.003681746 0.003566157 -0.000572293 -0.003217146 -0.003623748 0.001199396 -0.001883105 0.003897013 -0.002500447 -0.005322392 0.000320324 -0.001276750 0.017987740 0.005686044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -811.535955383270 -811.535982371994 -0.000026988724 -811.536083707607 -0.000101335614 -811.536085758054 -0.000002050446 -811.536085135381 0.000000622673 -811.536086209193 -0.000001073812 -811.536086229313 -0.000000020120 -811.536086230037 -0.000000000724 -811.536086230154 -0.000000000117 -811.536086230166 -0.000000000012 -811.536086230 10 8.072738174185e+02 -4.735909784833e+03 1.693328496898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.764480 -18.763148 -9.994060 -9.951759 -9.941509 -9.919586 -9.914482 -9.904887 -9.904528 -9.904288 -9.904197 -9.902700 -9.902657 -9.902545 -9.900470 -9.890643 -9.885583 -9.877380 -9.875986 -0.969155 -0.905107 -0.776383 -0.757218 -0.717212 -0.712270 -0.674532 -0.671306 -0.627165 -0.619870 -0.609933 -0.605924 -0.580358 -0.548446 -0.537467 -0.516335 -0.493281 -0.487115 -0.465079 -0.443838 -0.435652 -0.426054 -0.417331 -0.406813 -0.399702 -0.390332 -0.383657 -0.377127 -0.372882 -0.369630 -0.366527 -0.347748 -0.343907 -0.341215 -0.332296 -0.329336 -0.325073 -0.320936 -0.316538 -0.301404 -0.297888 -0.295573 -0.293139 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0.841934 0.864631 0.885481 0.890403 0.898947 0.917770 0.923768 0.931967 0.953146 0.957615 0.971580 0.976340 0.985838 1.000797 1.009295 1.033653 1.036598 1.047941 1.069851 1.084748 1.092094 1.098997 1.102003 1.123553 1.133190 1.153800 1.155609 1.166262 1.176040 1.185390 1.197941 1.198968 1.221356 1.241945 1.259678 1.263185 1.297820 1.312562 1.317889 1.345042 1.360051 1.456020 1.463945 1.480435 1.490433 1.776628 1.842694 22.309235 22.453641 22.502886 22.531833 22.556693 22.558505 22.606437 22.609295 22.621725 22.654691 22.659490 22.668496 22.691940 22.693448 22.703167 22.756765 22.784011 41.548952 41.581165 29.116369 29.116878 15.960058 15.959398 15.957644 15.959531 15.955186 15.955607 15.955842 15.958670 15.956135 15.954250 15.954991 15.954190 15.953944 15.956116 15.956777 15.956148 15.956638 2.310164 2.669557 1.488743 1.418305 1.576820 1.402442 1.616721 1.619414 1.572733 1.347429 1.466738 1.508616 1.625692 1.465840 1.506728 1.381878 1.443235 1.252708 1.146181 1.335322 1.307222 1.241236 1.114548 1.269269 1.295962 1.255750 1.183912 1.206884 1.269586 1.214202 1.240048 1.216793 1.158512 1.176167 1.064208 0.939858 1.233683 1.326010 1.300588 1.449498 1.399497 1.309968 1.440894 1.437499 1.292329 1.806157 1.484375 1.519012 1.131880 2.134624 2.306642 1.260460 1.393454 1.374131 1.539297 1.913559 1.651707 1.319085 1.160645 1.160511 1.314742 1.251557 1.317316 1.420595 1.366004 1.194004 1.284042 1.216933 1.142428 1.433564 1.256442 1.379730 1.138081 1.312233 1.532262 1.173788 1.444407 1.272294 1.391367 1.149123 1.558107 1.232159 1.469691 1.405436 1.325887 1.178274 1.422331 1.356404 1.317705 1.554887 1.532836 1.149461 1.595905 1.409531 1.388109 1.435435 1.364432 1.378123 1.398955 1.499344 1.406644 1.447906 1.446888 1.411767 1.443174 1.572598 1.445061 1.550911 1.571080 1.501364 1.665144 1.598530 1.697473 1.730622 1.645331 1.477320 1.642645 2.041216 1.573932 1.962666 2.165499 2.464488 2.467063 1.896652 1.827309 2.152349 2.069529 1.856499 2.023047 2.189808 1.759549 1.820696 1.908400 1.921823 1.957898 2.016870 1.957129 2.047593 2.167399 1.945811 2.025444 2.356540 2.078485 2.631957 2.324870 2.688715 1.970712 2.097175 2.462245 2.372525 2.325058 2.175696 2.473699 2.823160 2.878762 2.942663 2.952338 2.941543 2.882179 2.889718 2.932362 2.964086 2.961607 2.948714 3.022750 2.944148 3.015210 2.943371 2.814957 2.778555 3.007039 2.698431 2.767954 2.906653 2.869076 2.695437 2.733908 2.675099 2.697895 2.769005 2.740571 2.727380 2.732584 2.781003 2.703548 2.710014 2.699780 2.851511 2.824844 2.795876 2.890055 2.953803 2.788131 2.856889 2.930487 3.043035 3.064114 2.922345 5.260090 5.274107 57.409011 57.408622 57.411091 57.405438 57.405644 57.407543 57.396412 57.399946 57.394473 57.394417 57.396903 57.397493 57.378011 57.396565 57.388172 57.397035 57.380190 105.843879 105.845153 8.072738174185D+02 PT6651.800S 2017-12-16T09:21:24.000+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 42 43 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.275371 -0.238358 0.326648 -0.046472 -0.110623 -0.416752 -0.754625 -0.759801 -0.010070 -0.745050 -0.720690 -0.282390 -0.277661 0.414919 -0.403724 -0.409408 -0.237233 -0.228666 -0.243635 0.209721 0.230831 0.229165 0.198229 0.215630 0.207916 0.262786 0.219335 0.218060 0.214319 0.198965 0.263003 0.211781 0.202266 0.210127 0.221182 0.210305 0.272706 0.236873 0.251469 0.244774 0.228832 0.228807 0.231880 0.00000 -9.91959 -9.91448 -9.90489 -9.90453 -9.90429 -9.90420 -9.90270 -9.90266 -9.90255 -9.90047 -9.89064 -9.88558 -9.87738 -9.87599 -0.96916 -0.90511 -0.77638 -0.75722 -0.71721 -0.71227 -0.67453 -0.67131 -0.62716 -0.61987 -0.60993 -0.60592 -0.58036 -0.54845 -0.53747 -0.51633 -0.49328 -0.48711 -0.46508 -0.44384 -0.43565 -0.42605 -0.41733 -0.40681 -0.39970 -0.39033 -0.38366 -0.37713 -0.37288 -0.36963 -0.36653 -0.34775 -0.34391 -0.34121 -0.33230 -0.32934 -0.32507 -0.32094 -0.31654 -0.30140 -0.29789 -0.29557 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0.98584 1.00080 1.00929 1.03365 1.03660 1.04794 1.06985 1.08475 1.09209 1.09900 1.10200 1.12355 1.13319 1.15380 1.15561 1.16626 1.17604 1.18539 1.19794 1.19897 1.22136 1.24195 1.25968 1.26319 1.29782 1.31256 1.31789 1.34504 1.36005 1.45602 1.46394 1.48044 1.49043 1.77663 1.84269 22.30924 22.45364 22.50289 22.53183 22.55669 22.55851 22.60644 22.60929 22.62172 22.65469 22.65949 22.66850 22.69194 22.69345 22.70317 22.75676 22.78401 41.54895 41.58116 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76448 -18.76315 -9.99406 -9.95176 -9.94151 -9.91959 -9.91448 -9.90489 -9.90453 -9.90429 -9.90420 -9.90270 -9.90266 -9.90255 -9.90047 -9.89064 -9.88558 -9.87738 -9.87599 -0.96916 -0.90511 -0.77638 -0.75722 -0.71721 -0.71227 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0.37014 -0.51321 -0.64047 -0.18287 -0.23663 -0.13157 -0.74269 -0.17287 -0.25448 0.04632 0.30457 0.18174 -0.14244 -0.22880 -0.10768 0.12749 1.02534 1.46891 -0.67650 1.12429 0.77031 0.41620 0.79984 -0.29457 1.01475 2.41985 0.04434 -0.50793 1.07149 0.39512 1.02803 0.12226 0.34296 -0.00115 1.71098 -0.96348 -0.44807 -0.48127 -1.81753 0.00395 -0.08904 -0.06818 0.03074 0.06646 -0.08336 0.00395 0.04245 -0.05356 -0.01556 -0.00859 0.03684 0.00160 0.02001 -0.00976 0.03188 0.01556 -0.06472 -0.00751 -0.00108 0.00481 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13239 0.85931 0.94177 0.93601 1.00346 1.13315 1.27576 0.26035 0.31987 0.42568 1.13244 0.85927 0.95093 0.91051 0.99232 1.12406 1.28367 0.23093 0.31861 0.42817 1.17438 0.81400 0.72533 0.48032 0.85279 0.84977 0.86400 -0.02319 0.01840 -0.07384 1.17454 0.81385 0.74070 0.60209 0.68558 0.90370 0.92003 0.00016 0.04075 0.14950 1.17433 0.81409 0.72471 0.57419 0.86217 0.84253 0.90780 0.01514 0.06000 0.14144 1.17445 0.81400 0.74197 0.64228 0.71097 0.92658 0.93739 0.06765 0.19051 0.19852 1.17423 0.81426 0.72232 0.71583 0.93934 0.91683 0.85550 0.25098 0.21213 0.13376 1.17424 0.81426 0.72186 0.72611 0.87134 0.92388 0.91400 0.15771 0.21873 0.23728 1.17454 0.81395 0.75914 0.55137 0.89985 0.69870 0.89294 0.02169 0.03383 0.13686 1.17426 0.81427 0.72409 0.70387 0.92218 0.88594 0.89397 0.23096 0.18755 0.19076 1.17425 0.81431 0.72374 0.70547 0.87028 0.91897 0.91592 0.14371 0.21424 0.23355 1.17436 0.81396 0.74908 0.54482 0.88599 0.93156 0.79086 0.04438 0.11326 0.23173 1.17441 0.81394 0.75613 0.53849 0.90693 0.93534 0.76351 0.04270 0.15429 0.22903 1.17439 0.81395 0.75950 0.41039 0.90743 0.90604 0.78097 -0.13917 -0.26976 0.16430 1.17438 0.81403 0.75159 0.55779 0.91787 0.91734 0.77705 0.06891 0.16823 0.23723 1.17440 0.81404 0.75327 0.55394 0.92516 0.91003 0.77134 0.11467 0.14954 0.23545 1.17442 0.81411 0.75467 0.52847 0.92079 0.91411 0.76877 0.04591 0.09502 0.22303 1.17441 0.81414 0.75465 0.52848 0.91563 0.91770 0.77188 0.00380 0.11937 0.23714 1.17442 0.81416 0.75602 0.52867 0.93444 0.89580 0.76980 0.14702 -0.00103 0.22361 0.51425 0.29876 0.51494 0.25477 0.51637 0.25085 0.51327 0.29763 0.51285 0.27544 0.51062 0.28810 0.50693 0.23258 0.51006 0.27426 0.51408 0.25055 0.51049 0.27784 0.51186 0.30934 0.50937 0.23945 0.51163 0.27699 0.51046 0.29119 0.51502 0.27324 0.51064 0.27269 0.51108 0.27995 0.51411 0.25039 0.51199 0.23024 0.51793 0.25513 0.51604 0.25389 0.51624 0.25948 0.51628 0.25835 0.51590 0.25594 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 42 43 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.287743 -0.230904 0.318026 -0.030904 -0.116402 -0.404321 -0.735171 -0.759419 0.017129 -0.727871 -0.714446 -0.280009 -0.314769 0.491951 -0.384416 -0.401854 -0.239301 -0.237209 -0.242918 0.186997 0.230284 0.232776 0.189100 0.211711 0.201274 0.260494 0.215678 0.235375 0.211673 0.178804 0.251176 0.211376 0.198357 0.211737 0.216676 0.208973 0.235501 0.257771 0.226945 0.230067 0.224281 0.225363 0.228161 0.00000 7.58445361e-01 2.13953961e-01 4.20943653e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9278 0.5438 1.0699 2.2709 -98.4140 -112.4580 -117.8546 -0.8871 2.7033 -4.9301 11.1615 -2.8824 -8.2791 -0.8871 2.7033 -4.9301 -108.1568 3.6339 14.4917 -33.5172 -15.7295 -8.8282 -2.5620 -2.6794 -2.1218 10.8709 -8085.2500 -1614.1718 -466.6873 -8.9842 -34.6030 -3.9709 5.8165 -122.7587 28.7896 -1593.9382 -1591.0111 -351.4917 -51.7588 -42.4525 0.2256 0 -811.5360862 5.858E-9 7.622E-6 8.2983169,-2.1430301,-6.1552869,-0.6595154,2.0098432,-3.6653753 C01 [X(C17H24O2)] 0.7584454 0.213954 0.4209437 @ 0.000011057 0.000005306 -0.000002402 -0.000003705 0.000038382 0.000011372 -0.000005721 0.000013590 0.000000170 -0.000005054 0.000011424 -0.000000660 -0.000001986 -0.000020937 0.000007186 0.000002875 -0.000010399 -0.000004391 -0.000000529 -0.000013600 -0.000003901 -0.000003359 -0.000014828 0.000005386 0.000004039 -0.000046587 -0.000009776 0.000001078 0.000003995 -0.000003397 0.000004053 0.000001138 -0.000003674 -0.000003760 0.000006364 0.000003378 0.000014887 -0.000002240 -0.000001898 -0.000019977 0.000012258 0.000000227 0.000000171 -0.000003499 -0.000004063 0.000008427 -0.000003460 -0.000002110 -0.000000522 0.000010675 -0.000001712 0.000000931 0.000000694 0.000000603 0.000006736 0.000000957 -0.000002098 -0.000005698 -0.000003206 0.000004011 -0.000002061 0.000007306 -0.000001800 -0.000001621 -0.000001594 -0.000000008 -0.000002358 0.000000678 -0.000002586 -0.000001099 -0.000003899 0.000004027 0.000000847 0.000003853 0.000000514 0.000001084 0.000001076 0.000001058 -0.000000688 -0.000000507 0.000002934 0.000001344 -0.000007498 0.000000031 0.000000374 -0.000001339 -0.000002943 -0.000002883 0.000003996 0.000000246 0.000005399 -0.000003272 -0.000000136 0.000004477 -0.000002819 0.000005514 -0.000000326 -0.000003153 0.000001591 -0.000003398 0.000002740 0.000008426 0.000000752 -0.000004652 0.000003970 0.000001277 -0.000003095 0.000002566 -0.000005366 0.000003836 -0.000003082 -0.000002399 0.000001136 -0.000000578 -0.000001630 0.000005850 -0.000004221 -0.000000582 0.000000831 0.000000092 0.000001228 0.000005272 -0.000003208 0.000001231 0.000001806 -0.000001152 0.000002454 0.000007421 -0.000003503 236.1806999999999 AuxInfo=1/0/N:10,11,7,8,19,17,18,15,16,13,12,6,5,14,9,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3/rA:43OOCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s3;s1s2;s5;s5;s9;s12;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000236301 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:10,11,7,8,19,17,18,15,16,13,12,6,5,14,9,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3/rA:43OOCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s3;s1s2;s5;s5;s9;s12;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23959.inp" -scrdir="/scratch/" chk=000236301-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236301 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000124 0.000032 0.031920 0.008492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.931949e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1423.7713868543 238 552 238 71 71 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 43 43 43 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 0 0 236.1806999999999 AuxInfo=1/0/N:10,11,7,8,19,17,18,15,16,13,12,6,5,14,9,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3/rA:43OOCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s3;s1s2;s5;s5;s9;s12;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405888 0.000000 2.494297 2.541273 0.000000 1.496089 2.929954 1.573004 0.000000 2.389198 4.340126 2.705081 1.552273 0.000000 2.817085 1.470769 1.563780 2.518732 3.982719 0.000000 3.060047 3.077419 1.546283 2.577725 3.149120 2.541894 0.000000 3.875892 3.821219 1.552494 2.597593 3.392308 2.468741 2.559501 0.000000 1.450103 1.469947 2.915738 2.452553 3.727416 2.386668 3.648955 4.253012 0.000000 2.840467 5.133246 4.013015 2.531216 1.550551 5.023036 4.595723 4.699308 4.116949 0.000000 3.826252 5.427732 3.236939 2.613167 1.547180 4.702470 3.654172 3.215935 5.039739 2.527910 0.000000 2.429145 2.402332 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10.837976 6.743523 8.583247 10.553759 5.287309 4.333220 2.857427 2.452508 2.447019 1.416789 1.413563 0.000000 2.126743 3.291002 2.187444 1.118731 2.189470 2.751816 3.521266 2.737552 2.674925 2.697699 2.953709 4.051849 4.660297 6.118335 7.024115 6.879992 8.391249 8.274771 8.952516 0.000000 2.511726 4.422260 2.977508 2.146937 1.108264 4.261631 2.859597 3.894047 3.920457 2.166311 2.171234 4.794395 4.747473 6.032849 7.239276 6.331833 8.453255 7.693625 8.660781 3.070435 0.000000 3.800290 2.057965 2.202551 3.491736 4.850209 1.103133 2.723122 2.757848 3.317530 6.018371 5.411780 4.457724 5.593288 6.863412 7.236809 8.005659 8.597215 9.257711 9.526252 3.785926 5.015459 0.000000 3.243338 2.117972 2.201129 2.800558 4.312731 1.115582 3.504477 2.619175 2.657129 5.157647 4.932290 4.015353 5.180332 6.537399 6.993920 7.670854 8.394986 8.970849 9.296521 2.564803 4.830634 1.806786 0.000000 3.534947 4.089826 2.205297 2.869704 2.868567 3.519448 1.104937 2.851796 4.431305 4.376286 3.075092 5.494898 5.878074 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3.699009 3.699480 2.607465 2.999376 3.803749 1.777106 0.000000 4.086498 4.153080 2.214645 2.751527 3.591671 2.819075 3.524415 1.107212 4.365774 4.629594 3.364764 5.867979 6.725054 8.192898 8.944888 9.071591 10.349001 10.462389 11.046932 2.426923 4.345104 3.285138 2.513352 3.812850 3.842668 4.374500 1.786922 1.785720 0.000000 2.093437 2.095773 3.219827 2.642600 3.989604 2.575910 4.312213 4.256588 1.122590 4.199827 5.161598 2.185265 3.208075 4.534183 5.104498 5.624250 6.490005 6.910597 7.287151 2.370963 4.457342 3.573030 2.345707 5.063349 4.982073 4.131919 4.788742 5.125758 4.083916 0.000000 2.422678 4.797837 4.253060 2.721969 2.201880 5.000448 4.798032 5.208239 3.592640 1.102009 3.498888 4.124065 3.790771 4.966920 6.254058 5.136628 7.398909 6.485311 7.506712 2.923742 2.536171 6.033799 5.164347 4.757638 5.889544 4.595333 6.219747 5.371478 5.165758 3.751591 0.000000 3.778072 6.112051 4.872338 3.497861 2.196599 6.007162 5.235999 5.483144 5.120863 1.105583 2.779401 5.811749 5.463113 6.584030 7.926462 6.560633 9.018878 7.848325 8.993273 3.754309 2.489923 6.955799 6.206825 4.815377 6.314079 5.258268 6.567188 5.286180 5.475830 5.278943 1.792818 0.000000 3.379877 5.475288 4.318734 2.848936 2.200522 5.220327 5.190899 4.745530 4.431835 1.107948 2.765450 5.341333 5.319563 6.577904 7.772055 6.849451 8.970541 8.187329 9.162257 2.561754 3.095158 6.248868 5.118878 5.040937 6.213449 5.361469 5.830758 4.787532 4.418425 4.226537 1.791022 1.787076 0.000000 4.236784 5.477924 3.074252 2.994101 2.220160 4.623083 3.175213 2.865609 5.374854 3.500482 1.102963 6.624584 6.913599 8.303348 9.405067 8.740805 10.699280 10.123405 11.031517 3.510000 2.476865 5.132926 4.995631 2.426320 3.862268 3.934125 3.767032 2.074682 3.308108 5.608576 4.372599 3.728485 3.833984 0.000000 4.566575 6.389825 4.296129 3.542711 2.177702 5.765058 4.545567 4.299731 5.881769 2.650952 1.105615 6.972295 6.989074 8.294171 9.538988 8.496988 10.755765 9.846203 10.902364 3.867806 2.567893 6.485475 6.004410 3.818182 5.418072 5.034859 5.326093 3.673353 4.420322 6.026992 3.696961 2.443310 2.928110 1.779056 0.000000 4.203421 5.627217 3.433496 2.837564 2.209142 4.743712 4.218550 3.048168 5.231666 2.890710 1.106415 6.544714 6.876782 8.297812 9.396608 8.763588 10.710551 10.162898 11.064184 2.756529 3.101740 5.473379 4.727331 3.820478 4.985491 4.906315 4.099726 2.614188 2.846770 5.118984 3.878514 3.290193 2.687475 1.790166 1.783500 0.000000 3.396936 2.598335 4.909562 4.623817 5.783771 3.988664 5.347629 6.252021 2.185785 5.967514 7.177118 1.096618 2.157029 2.844509 2.841138 4.242423 4.211076 5.264082 5.257572 4.805554 5.795991 4.565752 4.223876 6.223460 5.844207 4.668596 6.560466 7.104811 6.385068 2.642980 5.188362 6.885439 6.312092 7.489582 7.959629 7.407851 0.000000 2.385686 3.885074 4.820902 3.808772 4.130890 4.888127 5.010382 6.255343 2.712658 3.848724 5.677140 2.101133 1.098106 2.194547 3.502421 2.656090 4.659076 4.066082 4.892030 4.267520 3.916646 5.760907 5.297350 5.391356 5.928471 4.254463 6.974552 6.720687 6.447229 3.389519 2.856653 4.451217 4.518101 6.205901 6.102582 6.178784 3.100761 0.000000 5.183883 4.696260 6.975707 6.577307 7.514149 6.137431 7.192476 8.386781 4.243018 7.470638 9.003267 2.799389 2.798093 2.188310 1.095731 3.440764 2.166505 3.920779 3.439201 6.814686 7.368527 6.626044 6.415280 7.992540 7.681230 6.335761 8.701267 9.183990 8.552893 4.699761 6.517267 8.237807 7.898903 9.359635 9.658565 9.332084 2.194604 3.875701 0.000000 4.719628 6.117225 7.118751 6.072388 6.058693 7.224121 7.093359 8.558116 5.028578 5.466390 7.544518 4.043951 2.683810 2.178069 3.436138 1.097209 3.913437 2.175899 3.439831 6.529958 5.671187 8.034515 7.655369 7.331058 7.991479 6.222070 9.294950 8.925386 8.770626 5.643064 4.431009 5.693639 6.175937 8.115329 7.716824 8.144000 4.732433 2.374963 4.349340 0.000000 7.418301 7.144361 9.361822 8.876006 9.630134 8.599684 9.437838 10.814229 6.650127 9.410141 11.162271 5.159206 4.723538 3.454143 2.172069 3.912273 1.096047 3.437572 2.180031 9.146213 9.376793 9.054059 8.902357 10.157647 9.929603 8.488373 11.148675 11.560845 11.000022 7.103858 8.369815 10.025797 9.889350 11.555954 11.699083 11.563964 4.679461 5.628946 2.487907 5.009480 0.000000 7.115872 8.160825 9.482476 8.523087 8.558257 9.418562 9.375575 10.961437 7.189714 7.928966 10.037977 5.939232 4.669703 3.458898 3.920958 2.175727 3.439659 1.095828 2.179779 8.950549 8.126063 10.142160 9.846227 9.659304 10.183835 8.416475 11.631159 11.370636 11.184161 7.773056 6.886796 8.082351 8.591486 10.588129 10.170566 10.643543 6.292966 4.737456 5.016605 2.502427 4.346591 0.000000 8.198064 8.578294 10.423602 9.686890 10.075633 9.990603 10.369650 11.928880 7.831298 9.614875 11.614844 6.366425 5.428836 3.953100 3.444641 3.441823 2.184260 2.182585 1.095677 10.042920 9.703774 10.573516 10.367985 10.876156 11.015179 9.366199 12.430914 12.514158 12.141604 8.360947 8.535069 9.981381 10.192893 12.094135 11.933855 12.136790 6.281450 5.966598 4.340989 4.346975 2.513329 2.516256 0.000000 C17H24O2 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 0 0 236.1806999999999 AuxInfo=1/0/N:10,11,7,8,19,17,18,15,16,13,12,6,5,14,9,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3/rA:43OOCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s2s3;s3;s3;s1s2;s5;s5;s9;s12;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7805770 0.1576447 0.1385766 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= 13203 NPrTT= 66174 LenC2= 11445 LenP2D= 36202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.93D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 231 231 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -811.165997871562 -811.285570362133 -0.119572490571 -811.522166816067 -0.236596453934 -811.527757314292 -0.005590498225 -811.535086345145 -0.007329030853 -811.535961843711 -0.000875498566 -811.536017701705 -0.000055857994 -811.536022401345 -0.000004699640 -811.536071962046 -0.000049560701 -811.536074804223 -0.000002842177 -811.536073694932 0.000001109291 -811.536075095962 -0.000001401030 -811.536075125646 -0.000000029684 -811.536075125898 -0.000000000252 -811.536075125972 -0.000000000075 -811.536075125973 -0.000000000001 -811.536075126 16 8.072739030818e+02 -4.735910057226e+03 1.693328692164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191824 IEndB= 191824 NGot= 402653184 MDV= 402534883 LenX= 402534883 LenY= 402477798 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 4.74D+02 1.66D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 9.82D+01 1.98D+00. 129 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 4.03D-01 9.89D-02. 129 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 7.66D-05 7.16D-04. 63 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.38D-08 1.34D-05. 4 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.32D-12 7.61D-08. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.00D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 585 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.705 14.839 188.592 10.449 11.587 124.182 439.195 41.293 352.321 33.907 39.201 212.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4632.500S 2017-12-16T09:41:01.000+01:00 -18.76445 -18.76315 -9.99406 -9.95176 -9.94151 -9.91958 -9.91448 -9.90489 -9.90453 -9.90429 -9.90420 -9.90270 -9.90266 -9.90255 -9.90047 -9.89064 -9.88558 -9.87738 -9.87599 -0.96915 -0.90510 -0.77638 -0.75722 -0.71721 -0.71227 -0.67453 -0.67131 -0.62716 -0.61987 -0.60993 -0.60592 -0.58036 -0.54845 -0.53747 -0.51633 -0.49328 -0.48711 -0.46508 -0.44384 -0.43565 -0.42605 -0.41733 -0.40681 -0.39970 -0.39033 -0.38365 -0.37713 -0.37288 -0.36963 -0.36652 -0.34775 -0.34391 -0.34121 -0.33230 -0.32933 -0.32507 -0.32094 -0.31654 -0.30140 -0.29789 -0.29557 -0.29314 -0.28875 -0.28165 -0.26949 -0.26371 -0.26049 -0.22418 -0.21895 -0.20705 -0.19587 -0.06543 -0.03458 0.01407 0.05460 0.06829 0.07639 0.08901 0.09827 0.09998 0.10549 0.10862 0.11455 0.11566 0.11852 0.12555 0.13217 0.13470 0.13618 0.14129 0.14256 0.14391 0.15336 0.15837 0.16372 0.16486 0.17056 0.17559 0.17894 0.18465 0.19040 0.19268 0.19841 0.20566 0.21172 0.21223 0.22037 0.22480 0.23055 0.23152 0.23792 0.25180 0.26150 0.26498 0.27189 0.27479 0.27956 0.28464 0.28723 0.28982 0.30194 0.31331 0.31666 0.32090 0.32412 0.33022 0.33410 0.34080 0.34799 0.34960 0.36057 0.36461 0.36833 0.37167 0.37810 0.38448 0.38881 0.39466 0.40324 0.40877 0.41252 0.41418 0.41699 0.42062 0.43201 0.43604 0.45154 0.46182 0.46645 0.47295 0.48300 0.48744 0.49584 0.51982 0.52081 0.52272 0.54129 0.55119 0.55792 0.57430 0.58981 0.60805 0.61958 0.63834 0.65147 0.66932 0.67050 0.70453 0.73500 0.74889 0.77686 0.80199 0.84195 0.86463 0.88548 0.89041 0.89895 0.91778 0.92378 0.93197 0.95315 0.95762 0.97158 0.97634 0.98584 1.00080 1.00930 1.03366 1.03660 1.04795 1.06985 1.08474 1.09209 1.09899 1.10200 1.12355 1.13319 1.15380 1.15562 1.16626 1.17604 1.18540 1.19795 1.19898 1.22136 1.24195 1.25969 1.26320 1.29782 1.31257 1.31788 1.34505 1.36005 1.45604 1.46394 1.48044 1.49044 1.77665 1.84271 22.30924 22.45364 22.50289 22.53184 22.55670 22.55851 22.60644 22.60930 22.62173 22.65469 22.65949 22.66850 22.69194 22.69345 22.70317 22.75677 22.78401 41.54895 41.58119 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 42 43 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.287853 -0.230908 0.318024 -0.031102 -0.116303 -0.404370 -0.735188 -0.759372 0.017459 -0.727892 -0.714505 -0.280180 -0.314595 0.491983 -0.384425 -0.401862 -0.239307 -0.237214 -0.242900 0.187029 0.230289 0.232789 0.189106 0.211721 0.201291 0.260495 0.215679 0.235373 0.211662 0.178761 0.251165 0.211381 0.198360 0.211752 0.216682 0.208979 0.235494 0.257683 0.226945 0.230071 0.224286 0.225362 0.228155 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 O O C C C C C C C C C C C C C C C C C -0.287853 -0.230908 0.318024 0.155928 0.113985 0.017526 -0.061681 -0.096658 0.196221 -0.066985 -0.077092 -0.044686 -0.056913 0.491983 -0.157480 -0.171791 -0.015022 -0.011851 -0.014746 0.00000 -7.69271812e-01 1.97849603e-01 -4.08855525e-01 2.80705092e+02 1.48394466e+01 1.88591968e+02 1.04491866e+01 1.15874787e+01 1.24182010e+02 -6.1055 -3.9205 0.0002 0.0004 0.0006 5.0249 21.3915 33.5538 46.8426 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3548 33.4574 46.8238 64.3499 78.4404 106.1405 140.2736 143.7797 166.3607 191.1214 203.1657 218.3643 227.7812 235.4757 246.5305 283.6806 289.3423 307.2543 321.9297 350.5013 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