Gaussian 09 GINC-KIMIK2020 CBGUSER 000196083 EM64L-G09RevD.01 1-Nov-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 232.19529999999992 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,9,5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:39NNC3C3CCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s3s6;s4s6;s2s5;s3;s4;s7;s8;s10;s11;s12s14;s13s15;s2;s2;s5;s5;s6;s6;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2041.inp" -scrdir="/scratch/" chk=000196083.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 000196083 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 14 14 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 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 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 2 2 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 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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 3 4 5 9 18 19 7 10 8 11 9 20 21 7 8 22 23 12 13 24 25 14 26 15 27 16 28 17 29 16 30 17 31 32 33 34 35 36 37 38 39 1.4252 1.4267 1.4875 1.4979 1.4933 1.4935 1.4197 1.4106 1.4188 1.4105 1.5463 1.1165 1.1133 1.5002 1.5001 1.1126 1.1161 1.3971 1.3977 1.11 1.1124 1.3957 1.0878 1.3951 1.0898 1.3986 1.0898 1.3981 1.0897 1.3953 1.0893 1.396 1.0894 1.0864 1.0864 1.1022 1.1022 1.0996 1.1012 1.1023 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 9 9 18 1 1 7 1 1 8 1 1 1 9 9 20 7 7 7 8 8 22 3 3 6 4 4 6 2 2 2 5 5 24 3 3 14 4 4 15 7 7 16 8 8 17 10 10 16 11 11 17 12 12 14 13 13 15 2 2 2 34 34 35 2 2 2 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 5 5 18 19 19 7 10 10 8 11 11 9 20 21 20 21 21 8 22 23 22 23 23 6 12 12 6 13 13 5 24 25 24 25 25 14 26 26 15 27 27 16 28 28 17 29 29 16 30 30 17 31 31 14 32 32 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 119.9653 118.7028 118.5265 110.8114 111.0011 110.2556 119.9216 120.9796 119.0602 119.924 120.9105 119.13 112.0423 109.2679 109.0746 109.974 110.92 105.332 113.8391 109.7993 108.7172 109.7924 108.7084 105.6482 121.2552 119.5307 119.1972 121.2653 119.5052 119.2128 107.2404 113.9108 110.0421 110.5902 109.2962 105.7219 120.3189 120.7385 118.9405 120.2908 120.6848 119.0219 121.0293 119.5993 119.3709 121.0051 119.5881 119.4063 120.6011 119.4175 119.9813 120.5854 119.4174 119.9971 119.4538 120.0968 120.4491 119.478 120.1129 120.4089 108.919 108.9971 115.0161 106.8834 108.2414 108.4832 109.2644 108.8031 114.9678 106.9464 108.337 108.2279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 5 5 3 3 3 4 4 4 18 18 18 19 19 19 9 9 9 19 19 19 9 9 9 18 18 18 1 1 10 10 1 1 7 7 1 1 11 11 1 1 8 8 1 1 1 20 20 20 21 21 21 8 8 22 22 23 23 7 7 22 22 23 23 3 3 6 6 4 4 6 6 3 3 26 26 4 4 27 27 7 7 28 28 8 8 29 29 10 10 30 30 11 11 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 3 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 7 10 7 10 8 11 8 11 9 20 21 9 20 21 5 24 25 5 24 25 34 35 36 34 35 36 37 38 39 37 38 39 6 12 6 12 14 26 14 26 6 13 6 13 15 27 15 27 2 24 25 2 24 25 2 24 25 3 12 3 12 3 12 4 13 4 13 4 13 16 28 16 28 17 29 17 29 16 30 16 30 17 31 17 31 14 32 14 32 15 33 15 33 12 32 12 32 13 33 13 33 -16.2855 165.9966 -177.0483 5.2338 16.2655 -165.9194 177.0619 -5.123 80.3399 -157.5239 -42.8629 -80.7019 41.4343 156.0953 -150.8904 86.4 -32.1064 86.2462 -36.4635 -154.9698 177.5869 61.311 -60.7385 -59.1188 -175.3947 62.5558 -58.8527 -175.2871 63.1769 177.9636 61.5292 -60.0069 -0.0721 -178.5656 177.6896 -0.8039 178.0744 -1.404 0.3372 -179.1413 0.1217 178.6218 -177.7323 0.7678 -178.1379 1.2909 -0.3057 179.1231 173.1706 -62.0844 53.9061 51.4383 176.1832 -67.8263 -64.6736 60.0714 176.0619 15.0552 -166.4464 138.5961 -42.9055 -106.2746 72.2238 -15.077 166.4186 -138.6217 42.8739 106.2577 -72.2467 0.5962 -179.6655 -177.9284 1.8098 -0.5726 179.6881 177.9585 -1.7808 0.3533 -179.7842 179.8411 -0.2964 -0.3671 179.7537 -179.8053 0.3155 0.0921 179.9078 -179.6467 0.169 -0.0972 -179.9023 179.6426 -0.1625 -0.5714 179.6136 179.5669 -0.2482 0.5715 -179.624 -179.55 0.2545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10822 LenP2D= 35072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.40D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00468 0.00487 0.00507 0.00615 0.00849 0.01209 0.01462 0.01547 0.01576 0.01668 0.01903 0.01992 0.02035 0.02080 0.02102 0.02116 0.02117 0.02126 0.02129 0.02132 0.02136 0.02145 0.02148 0.02158 0.02692 0.04461 0.04526 0.04944 0.05247 0.05485 0.06742 0.06865 0.06892 0.07156 0.07292 0.09079 0.09675 0.10017 0.10857 0.12748 0.13873 0.15235 0.15878 0.15996 0.15997 0.15998 0.15999 0.16000 0.16011 0.16017 0.16046 0.16069 0.16127 0.16199 0.16342 0.18285 0.19044 0.21542 0.21984 0.22029 0.22215 0.22587 0.23050 0.23230 0.24034 0.24112 0.24606 0.25530 0.28081 0.28586 0.30824 0.31513 0.31558 0.31973 0.32261 0.32332 0.32404 0.32557 0.32710 0.33074 0.33424 0.33445 0.33480 0.33604 0.33698 0.34140 0.34423 0.34583 0.34837 0.34887 0.34905 0.34941 0.35123 0.35230 0.35275 0.35510 0.38397 0.40095 0.41066 0.41207 0.41809 0.43263 0.44408 0.44612 0.45210 0.45949 0.46113 0.46281 0.46797 0.50445 RFO step: Lambda=-1.89261664D-08. 1 2 0.00135777 0.00000093 0.00000061 0.00000035 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 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 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 2.69164 2.69309 2.78740 2.79816 2.79416 2.79425 2.69897 2.69076 2.69926 2.69257 2.93621 2.08642 2.08566 2.87061 2.87109 2.08979 2.10374 2.66450 2.66412 2.11658 2.08831 2.66554 2.06563 2.66646 2.06615 2.67105 2.07366 2.67120 2.07368 2.66816 2.07108 2.66806 2.07096 2.06892 2.06897 2.08778 2.08700 2.11549 2.08501 2.08686 2.11772 2.09924 2.09124 2.07875 1.95355 1.97255 1.94809 2.08799 2.12202 2.07315 2.08662 2.12132 2.07524 1.98757 1.90267 1.88592 1.88327 1.93889 1.86122 1.96115 1.92811 1.89779 1.92861 1.89655 1.84758 2.08266 2.08557 2.11323 2.08276 2.08521 2.11290 1.94811 1.95756 1.88404 1.91978 1.89008 1.86058 2.10734 2.10566 2.06998 2.10393 2.10974 2.06950 2.12358 2.06817 2.09123 2.12288 2.06871 2.09133 2.10377 2.08096 2.09833 2.10534 2.07919 2.09860 2.07233 2.10387 2.10698 2.07289 2.10358 2.10667 1.91276 1.91432 1.97861 1.88602 1.88441 1.88528 1.92936 1.91004 1.97113 1.87670 1.88813 1.88562 -0.33336 2.80146 2.98853 -0.15983 0.32530 -2.81460 -2.99531 0.14797 1.51395 -2.66539 -0.64908 -1.44946 0.65438 2.67069 -2.88709 1.23265 -0.81190 1.17860 -0.98484 -3.02940 3.05720 0.98937 -1.11942 -0.99537 -3.06321 1.11119 -1.05242 -3.11625 1.06573 3.01039 0.94657 -1.15464 -0.10112 3.10287 3.04705 -0.03214 -3.12887 -0.00937 0.00601 3.12551 0.11656 -3.09731 -3.02669 0.04263 3.12204 -0.01256 -0.01787 3.13071 2.84022 -1.25838 0.76864 0.72554 2.91011 -1.34605 -1.30882 0.87576 2.90278 0.49698 -2.70803 2.65958 -0.54543 -1.60318 1.47500 -0.50481 2.71023 -2.66714 0.54790 1.59606 -1.47208 0.03365 -3.13032 -3.04442 0.07479 -0.03512 3.13114 3.03292 -0.08401 0.01977 -3.13929 -3.10018 0.02395 -0.01565 3.13798 3.11911 -0.01044 -0.00800 3.13049 -3.12692 0.01157 0.00170 -3.13123 3.11831 -0.01461 -0.01884 3.12586 3.14040 0.00191 0.02384 -3.12643 -3.12992 0.00299 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00001 0.00000 -0.00007 -0.00006 -0.00004 0.00001 -0.00006 -0.00001 0.00004 -0.00003 0.00005 -0.00001 0.00004 -0.00001 0.00005 0.00000 -0.00004 0.00002 -0.00005 0.00001 0.00003 -0.00006 -0.00004 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00015 -0.00015 -0.00006 0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00001 -0.00007 0.00006 -0.00003 -0.00011 0.00006 -0.00007 0.00012 0.00003 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00006 0.00004 -0.00005 -0.00009 0.00005 -0.00001 0.00006 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00006 -0.00002 0.00000 -0.00003 -0.00018 -0.00029 -0.00001 -0.00012 0.00022 0.00021 0.00009 0.00008 0.00007 -0.00012 -0.00012 0.00022 0.00003 0.00004 -0.00023 -0.00028 -0.00027 -0.00017 -0.00023 -0.00022 0.00007 0.00009 0.00011 0.00002 0.00005 0.00007 -0.00012 -0.00009 -0.00009 -0.00004 -0.00002 -0.00002 -0.00002 -0.00006 0.00009 0.00005 0.00006 0.00004 -0.00005 -0.00007 -0.00006 -0.00002 -0.00005 -0.00002 0.00003 0.00006 0.00002 0.00005 -0.00166 -0.00166 -0.00157 -0.00145 -0.00145 -0.00136 -0.00151 -0.00151 -0.00142 0.00016 0.00020 0.00016 0.00020 0.00017 0.00022 -0.00012 -0.00015 -0.00012 -0.00015 -0.00014 -0.00017 -0.00001 0.00000 -0.00005 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00001 0.00000 0.00004 0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00003 0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00002 2.69167 2.69304 2.78737 2.79819 2.79414 2.79426 2.69898 2.69077 2.69924 2.69254 2.93624 2.08644 2.08565 2.87062 2.87110 2.08979 2.10374 2.66451 2.66412 2.11656 2.08831 2.66555 2.06562 2.66647 2.06617 2.67105 2.07365 2.67121 2.07368 2.66815 2.07109 2.66807 2.07096 2.06892 2.06897 2.08779 2.08701 2.11548 2.08502 2.08688 2.11772 2.09922 2.09139 2.07860 1.95349 1.97255 1.94808 2.08796 2.12206 2.07315 2.08663 2.12125 2.07530 1.98754 1.90257 1.88598 1.88320 1.93901 1.86125 1.96111 1.92813 1.89780 1.92862 1.89656 1.84759 2.08265 2.08558 2.11323 2.08273 2.08519 2.11295 1.94814 1.95751 1.88395 1.91983 1.89008 1.86064 2.10733 2.10567 2.06998 2.10389 2.10972 2.06955 2.12357 2.06817 2.09123 2.12287 2.06872 2.09134 2.10377 2.08095 2.09833 2.10533 2.07918 2.09861 2.07234 2.10386 2.10698 2.07291 2.10357 2.10666 1.91278 1.91429 1.97860 1.88600 1.88445 1.88530 1.92935 1.91004 1.97118 1.87668 1.88813 1.88559 -0.33354 2.80118 2.98852 -0.15995 0.32552 -2.81439 -2.99522 0.14805 1.51402 -2.66551 -0.64920 -1.44924 0.65442 2.67073 -2.88732 1.23237 -0.81217 1.17843 -0.98507 -3.02961 3.05727 0.98946 -1.11931 -0.99535 -3.06316 1.11125 -1.05255 -3.11634 1.06564 3.01035 0.94655 -1.15465 -0.10114 3.10281 3.04714 -0.03209 -3.12881 -0.00934 0.00596 3.12544 0.11650 -3.09733 -3.02674 0.04262 3.12207 -0.01251 -0.01785 3.13076 2.83856 -1.26004 0.76707 0.72408 2.90866 -1.34742 -1.31033 0.87425 2.90136 0.49714 -2.70783 2.65974 -0.54523 -1.60300 1.47522 -0.50493 2.71008 -2.66726 0.54775 1.59592 -1.47225 0.03365 -3.13032 -3.04447 0.07476 -0.03512 3.13114 3.03296 -0.08398 0.01978 -3.13930 -3.10014 0.02397 -0.01566 3.13798 3.11907 -0.01047 -0.00803 3.13050 -3.12696 0.01156 0.00171 -3.13125 3.11833 -0.01463 -0.01881 3.12586 3.14044 0.00192 0.02383 -3.12641 -3.12994 0.00300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.007534 0.001358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.610524e-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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 3 4 5 9 18 19 7 10 8 11 9 20 21 7 8 22 23 12 13 24 25 14 26 15 27 16 28 17 29 16 30 17 31 32 33 34 35 36 37 38 39 1.4244 1.4251 1.475 1.4807 1.4786 1.4787 1.4282 1.4239 1.4284 1.4248 1.5538 1.1041 1.1037 1.5191 1.5193 1.1059 1.1133 1.41 1.4098 1.12 1.1051 1.4105 1.0931 1.411 1.0934 1.4135 1.0973 1.4135 1.0973 1.4119 1.096 1.4119 1.0959 1.0948 1.0949 1.1048 1.1044 1.1195 1.1033 1.1043 1.1207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 9 9 18 1 1 7 1 1 8 1 1 1 9 9 20 7 7 7 8 8 22 3 3 6 4 4 6 2 2 2 5 5 24 3 3 14 4 4 15 7 7 16 8 8 17 10 10 16 11 11 17 12 12 14 13 13 15 2 2 2 34 34 35 2 2 2 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 5 5 18 19 19 7 10 10 8 11 11 9 20 21 20 21 21 8 22 23 22 23 23 6 12 12 6 13 13 5 24 25 24 25 25 14 26 26 15 27 27 16 28 28 17 29 29 16 30 30 17 31 31 14 32 32 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 120.2777 119.8192 119.1035 111.93 113.0185 111.6176 119.6333 121.5828 118.7829 119.5545 121.5427 118.9028 113.8792 109.0152 108.0553 107.9035 111.09 106.6403 112.3654 110.4728 108.7356 110.5011 108.6643 105.8585 119.3278 119.4944 121.0789 119.3334 119.4739 121.06 111.6183 112.1599 107.9475 109.9954 108.2939 106.6034 120.7414 120.6457 118.6011 120.5461 120.8791 118.5736 121.672 118.4972 119.8184 121.6322 118.5283 119.8245 120.5371 119.23 120.2253 120.627 119.1287 120.2407 118.736 120.5429 120.7209 118.7681 120.5265 120.7035 109.5933 109.6822 113.366 108.0607 107.9689 108.0189 110.5441 109.437 112.9371 107.5271 108.1822 108.0381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 3 3 5 5 3 3 3 4 4 4 18 18 18 19 19 19 9 9 9 19 19 19 9 9 9 18 18 18 1 1 10 10 1 1 7 7 1 1 11 11 1 1 8 8 1 1 1 20 20 20 21 21 21 8 8 22 22 23 23 7 7 22 22 23 23 3 3 6 6 4 4 6 6 3 3 26 26 4 4 27 27 7 7 28 28 8 8 29 29 10 10 30 30 11 11 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 3 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 7 10 7 10 8 11 8 11 9 20 21 9 20 21 5 24 25 5 24 25 34 35 36 34 35 36 37 38 39 37 38 39 6 12 6 12 14 26 14 26 6 13 6 13 15 27 15 27 2 24 25 2 24 25 2 24 25 3 12 3 12 3 12 4 13 4 13 4 13 16 28 16 28 17 29 17 29 16 30 16 30 17 31 17 31 14 32 14 32 15 33 15 33 12 32 12 32 13 33 13 -19.1001 160.5121 171.2302 -9.1575 18.6382 -161.2647 -171.6188 8.4783 86.7429 -152.7156 -37.1896 -83.048 37.4935 153.0195 -165.4182 70.6259 -46.5187 67.5288 -56.4271 -173.5717 175.1649 56.6867 -64.138 -57.0307 -175.5089 63.6664 -60.2995 -178.5478 61.0619 172.4828 54.2344 -66.1559 -5.7936 177.7816 174.5833 -1.8415 -179.2712 -0.5369 0.3443 179.0786 6.6781 -177.4627 -173.4164 2.4428 178.8797 -0.7199 -1.0238 179.3766 162.7329 -72.1 44.0396 41.5701 166.7372 -77.1232 -74.9897 50.1773 166.3169 28.4746 -155.159 152.3828 -31.2507 -91.8552 84.5113 -28.9235 155.2848 -152.816 31.3923 91.4474 -84.3443 1.9283 -179.3543 -174.4322 4.2852 -2.0121 179.4009 173.7738 -4.8133 1.1325 -179.8683 -177.6272 1.372 -0.8969 179.793 178.7118 -0.5982 -0.4586 179.3638 -179.1594 0.663 0.0971 -179.4064 178.6662 -0.8373 -1.0792 179.0988 179.9316 0.1096 1.3662 -179.1312 -179.3315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.19529999999992 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,9,5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:39NNC3C3CCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s3s6;s4s6;s2s5;s3;s4;s7;s8;s10;s11;s12s14;s13s15;s2;s2;s5;s5;s6;s6;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.789349 0.000000 1.425168 4.595688 0.000000 1.426654 4.503458 2.469319 0.000000 1.487469 2.451051 2.505972 2.504954 0.000000 2.909385 6.566710 2.544865 2.544104 4.395864 0.000000 2.462792 5.920683 1.419742 2.867300 3.812160 1.500171 0.000000 2.463272 5.847224 2.867521 1.418773 3.810832 1.500114 2.513953 0.000000 2.515919 1.497923 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0.73134 0.64176 0.80523 0.93142 0.88911 0.04347 0.24746 0.11756 1.17428 0.81403 0.74785 0.50873 0.92326 0.91926 0.81093 0.17128 0.01094 0.26993 1.17428 0.81404 0.74771 0.51376 0.93525 0.90756 0.81003 0.15476 0.03529 0.26683 1.17434 0.81402 0.75137 0.54298 0.93256 0.92243 0.78066 0.19187 0.03268 0.24476 1.17434 0.81402 0.75133 0.54255 0.92524 0.92770 0.78299 0.19810 0.02878 0.24176 1.17437 0.81408 0.75260 0.53772 0.92596 0.92688 0.77274 0.06019 0.08137 0.22836 1.17437 0.81408 0.75256 0.53907 0.91168 0.93976 0.77394 0.00034 0.14287 0.22551 1.17434 0.81414 0.75070 0.51672 0.91002 0.93619 0.78905 -0.01176 0.15425 0.23907 1.17434 0.81413 0.75077 0.51724 0.91554 0.92870 0.79068 0.06866 0.07270 0.23975 1.17430 0.81431 0.73573 0.68374 0.92488 0.88980 0.86270 0.21416 0.17472 0.15635 1.17429 0.81430 0.73567 0.68728 0.88599 0.86111 0.93221 0.17621 0.15815 0.20179 0.50852 0.24631 0.51406 0.25481 0.50978 0.26051 0.50707 0.25305 0.51454 0.25191 0.51269 0.23678 0.52155 0.24045 0.51954 0.23268 0.52048 0.24524 0.52054 0.24533 0.51990 0.25361 0.51974 0.25270 0.52060 0.24986 0.52060 0.24991 0.51431 0.26136 0.51472 0.25301 0.51623 0.28217 0.51666 0.26238 0.51402 0.25472 0.51526 0.28220 1.4106 -0.1843 -0.7865 1.6255 -98.2833 -109.3340 -118.7225 0.3648 1.0392 -1.4731 10.4967 -0.5541 -9.9426 0.3648 1.0392 -1.4731 -31.2238 1.9978 -3.4642 -15.5530 -8.5656 -18.3063 -6.0714 1.8031 -12.6497 -7.9365 -3712.9124 -3066.3307 -328.3164 -61.2827 -4.4611 -100.4184 82.3404 -31.4823 74.8118 -1174.9311 -738.2305 -669.4640 -14.9127 15.2177 -19.8288 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 0 232.19529999999992 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,9,5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:39NNC3C3CCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s3s6;s4s6;s2s5;s3;s4;s7;s8;s10;s11;s12s14;s13s15;s2;s2;s5;s5;s6;s6;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.811922 0.000000 1.424354 4.729582 0.000000 1.425123 4.474682 2.471165 0.000000 1.475031 2.510384 2.508779 2.500314 0.000000 2.880748 6.650729 2.544157 2.544580 4.339521 0.000000 2.465836 6.077898 1.428233 2.878465 3.810740 1.519060 0.000000 2.465645 5.875814 2.875859 1.428385 3.805192 1.519314 2.524332 0.000000 2.538794 1.480723 3.354879 3.311350 1.553776 5.305511 4.669084 4.634645 0.000000 2.486086 4.699138 1.423890 3.760962 2.911139 3.843119 2.454726 4.288659 3.441976 0.000000 2.487107 4.176115 3.763120 1.424848 2.894821 3.844491 4.294228 2.457200 3.361472 4.906265 0.000000 3.750433 7.110927 2.451709 4.273722 4.958368 2.550876 1.409995 3.806929 5.693743 2.808377 5.678055 0.000000 3.750173 6.769902 4.270697 2.451410 4.949963 2.550688 3.806972 1.409792 5.638908 5.670834 2.811272 4.953815 0.000000 3.773741 5.999438 2.463819 4.916446 4.320021 4.348785 2.832877 5.147829 4.765777 1.410544 6.160371 2.431126 6.493777 0.000000 3.773715 5.390180 4.915964 2.462683 4.304715 4.347744 5.150770 2.832657 4.676342 6.156935 1.411032 6.498246 2.431554 7.325079 0.000000 4.280003 7.099932 2.855893 5.135738 5.184565 3.857064 2.465521 4.967276 5.756470 2.450920 6.496848 1.413459 6.204167 1.411928 7.483264 0.000000 4.279332 6.586701 5.133036 2.854550 5.171769 3.856284 4.968265 2.464935 5.677706 6.489878 2.452397 6.205809 1.413539 7.479454 1.411877 7.368857 0.000000 4.931771 1.478605 5.790044 5.411258 3.819791 7.634987 7.075049 6.758650 2.452382 5.716316 4.930092 8.056285 7.505220 6.922425 5.948031 8.011947 7.175172 0.000000 4.488967 1.478652 5.185136 5.430071 3.059404 7.357317 6.605552 6.803309 2.468045 4.834819 5.341071 7.499757 7.839213 6.022274 6.631775 7.272489 7.786666 2.446145 0.000000 2.110915 2.604243 3.372930 2.639692 1.104088 4.747011 4.521790 3.994464 2.165173 3.945475 2.604475 5.772949 4.950805 5.341726 3.930763 6.133061 4.947325 3.940429 3.203664 0.000000 2.098326 2.907463 2.634336 3.358850 1.103686 4.737606 3.986423 4.509956 2.206012 2.613611 3.927018 4.945387 5.760426 3.937082 5.325119 4.947481 6.118290 4.307884 2.899272 1.770603 0.000000 3.882663 7.576363 3.420244 3.422210 5.356714 1.105870 2.169242 2.169824 6.189519 4.602813 4.608459 2.707205 2.708062 4.872694 4.875737 4.108880 4.110730 8.459842 8.341998 5.791653 5.781865 0.000000 3.321880 7.101616 3.063286 3.059695 4.662776 1.113254 2.152497 2.151793 5.855712 4.294919 4.286622 3.018221 3.015812 4.773206 4.762957 4.270648 4.264405 8.216916 7.681353 4.922749 4.915893 1.770626 0.000000 2.911161 2.167526 3.247487 3.889757 2.204288 5.472802 4.565933 5.049384 1.120044 2.934273 4.213827 5.359110 6.152453 4.095317 5.512100 5.189389 6.368014 2.835916 2.743007 3.089540 2.495423 6.281640 6.101475 0.000000 2.669127 2.102904 3.587236 2.981882 2.171029 5.129832 4.702425 4.244258 1.105084 3.957265 2.795679 5.795306 5.054916 5.234223 3.954011 6.040576 4.957760 2.575930 3.399735 2.594467 3.088808 5.907007 5.806374 1.784115 0.000000 2.740687 3.918504 2.192946 4.120762 2.572570 4.732307 3.453640 4.934572 2.857424 1.093084 5.036953 3.900910 6.292696 2.158855 6.382995 3.429428 6.930747 4.941815 3.866490 3.626056 2.094648 5.563632 5.154179 2.242281 3.604662 0.000000 2.745479 3.280314 4.129548 2.196522 2.555508 4.734852 4.945246 3.457430 2.776034 5.046266 1.093358 6.306708 3.904309 6.395960 2.159215 6.946541 3.430780 4.019442 4.490122 2.068522 3.605700 5.572440 5.141703 3.789202 2.288251 4.937203 0.000000 4.623555 8.119672 3.438792 4.907426 5.925234 2.739764 2.160703 4.144459 6.685980 3.905659 6.294360 1.097331 5.074475 3.428545 6.934002 2.178191 6.424043 9.041040 8.563540 6.668463 5.965016 2.479731 3.110295 6.391439 6.695487 4.998233 7.039346 0.000000 4.623476 7.822014 4.904321 3.438833 5.918513 2.740220 4.144012 2.160873 6.638269 6.286673 3.908540 5.073553 1.097344 6.928788 3.428845 6.421253 2.178337 8.551980 8.862293 5.971876 6.657266 2.480044 3.110889 7.068391 6.064041 7.025637 5.001627 4.954059 0.000000 4.651510 6.307491 3.449832 5.878690 4.946317 5.444213 3.928778 6.209834 5.221503 2.168082 7.050587 3.430256 7.560120 1.095971 8.268520 2.180057 8.502114 7.158664 6.128649 5.986621 4.421283 5.953265 5.839529 4.406050 5.800887 2.469103 7.173583 4.342929 8.015138 0.000000 4.651590 5.578614 5.879162 3.448664 4.929330 5.442746 6.213648 3.928453 5.122122 7.048669 2.167364 7.566213 3.430599 8.270361 1.095904 8.508050 2.180121 5.966519 6.872038 4.409319 5.968959 5.956905 5.826419 6.041343 4.355104 7.161425 2.467451 8.021975 4.343092 9.171592 0.000000 5.374726 8.093836 3.950692 6.200891 6.254102 4.732150 3.454981 5.937267 6.772220 3.445767 7.567178 2.183877 7.108090 2.184388 8.513726 1.094823 8.323496 8.960524 8.199626 7.212290 5.963176 4.811366 5.092758 6.127810 7.061382 4.333431 8.032953 2.515522 7.216346 2.522945 9.548018 0.000000 5.374053 7.529780 6.197959 3.949373 6.240883 4.731471 5.938137 3.454433 6.687806 7.559441 3.446878 7.109577 2.183797 8.509131 2.184181 8.323032 1.094850 8.021520 8.771563 5.962347 7.197731 4.813165 5.086956 7.390400 5.909404 8.015876 4.334081 7.219193 2.515466 9.540939 2.522844 9.238619 0.000000 5.832792 2.121905 6.755758 6.284548 4.608682 8.587209 8.067166 7.665780 3.404309 6.662579 5.677403 9.073532 8.363592 7.877818 6.624239 9.011995 7.927368 1.104807 2.673246 4.545565 5.007018 9.446814 9.103733 3.840460 3.590173 5.826222 4.674799 10.069097 9.433004 8.063116 6.504014 9.960317 8.727022 0.000000 4.911605 2.122719 5.859943 5.110727 4.029199 7.414020 7.020845 6.390892 2.678862 6.003619 4.449245 8.067667 6.965894 7.227452 5.283390 8.179851 6.506305 1.104395 3.399806 4.082247 4.747021 8.162696 8.064964 3.192298 2.323293 5.387772 3.587251 8.981684 8.004462 7.585365 5.210689 9.149966 7.272630 1.787970 0.000000 5.307826 2.180009 5.927574 5.923072 4.292144 7.935625 7.206131 7.198417 2.799987 5.636208 5.633536 8.031346 8.018890 6.693194 6.684903 7.828718 7.813911 1.119468 2.789301 4.654701 4.657469 8.703266 8.592670 2.729176 2.977179 4.819475 4.837436 9.031329 9.018145 6.797825 6.792919 8.698212 8.680475 1.799142 1.799380 0.000000 4.153642 2.132798 4.831621 5.177223 2.720121 6.953248 6.228443 6.507037 2.739848 4.524572 5.224858 7.132198 7.604502 5.722040 6.556270 6.938498 7.646537 3.403508 1.103342 2.769038 2.279251 7.993110 7.132119 3.095517 3.758995 3.615270 4.461435 8.184062 8.599516 5.877312 6.881261 7.876037 8.659314 3.652592 4.232654 3.823286 0.000000 5.481971 2.119596 6.259700 6.317133 4.024472 8.359239 7.673171 7.721052 3.414762 5.934060 6.052097 8.594627 8.678528 7.107129 7.256571 8.369690 8.497087 2.648951 1.104316 3.957867 3.894444 9.355495 8.649292 3.761523 4.211926 4.956231 5.099459 9.654310 9.729131 7.168409 7.353801 9.288219 9.432103 2.396632 3.647932 3.077638 1.780662 0.000000 4.822984 2.175741 5.239297 5.909533 3.531717 7.604392 6.660148 7.209459 2.789861 4.605661 6.004457 7.376612 8.328967 5.621081 7.332121 6.953428 8.402987 2.803550 1.120651 3.963714 3.218678 8.538742 7.993427 2.593403 3.753506 3.546545 5.251083 8.465158 9.306375 5.551444 7.654351 7.793718 9.415186 3.141472 3.818421 2.684365 1.801352 1.800496 0.000000 0.4170045 0.3227828 0.1914349 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10795 LenP2D= 34934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.63D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -767.925180339972 -768.012453484771 -0.087273144799 -768.163640452647 -0.151186967876 -767.592454590613 0.571185862033 -768.174511099554 -0.582056508941 -768.240853876553 -0.066342776998 -768.241311476344 -0.000457599792 -768.241341711495 -0.000030235151 -768.241346005043 -0.000004293548 -768.241306536483 0.000039468560 -768.241306794171 -0.000000257688 -768.241306752305 0.000000041866 -768.241306997511 -0.000000245206 -768.241307001479 -0.000000003967 -768.241307001842 -0.000000000364 -768.241307001880 -0.000000000037 -768.241307001887 -0.000000000007 -768.241307002 17 7.646988245204e+02 -4.555542595770e+03 1.636812676224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.54965287e-01 -7.25117265e-02 -3.09446413e-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 7 7 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 0.004777712 0.000010645 -0.003576632 0.004246540 -0.007628523 -0.019138559 -0.001940289 0.011103028 0.005782387 0.004853088 -0.010339392 0.006422346 -0.009718332 -0.000871141 0.006298210 -0.011850740 -0.002920872 0.002659822 0.000601496 0.001490119 -0.001740859 0.000969248 -0.001095810 -0.001941074 0.000758159 0.009918757 0.008829124 0.005514083 0.001983715 0.001664498 0.007759441 0.001275323 0.002058084 -0.001040382 -0.002382350 -0.001833858 -0.001830985 0.000828659 -0.001755525 0.008213295 -0.006309933 0.001115223 0.003327816 0.009820969 0.000288527 -0.004341958 -0.010863092 -0.002203837 -0.008600423 0.007701384 -0.002613310 -0.001509223 0.007230939 0.013607824 -0.003547506 0.011090672 0.011982262 0.001497497 -0.008245188 -0.006355034 -0.003092381 0.004902767 -0.003614045 0.001031794 0.000317331 0.003122274 0.000057797 -0.000071995 -0.002027754 0.002712106 -0.002828859 -0.000398651 0.003195539 -0.000271969 0.004897043 0.002872060 -0.000301680 -0.000246369 0.001025544 0.001495247 -0.000559285 -0.004930165 0.000222397 -0.001100230 -0.004254498 -0.002649837 -0.001033961 0.003438667 -0.002962439 0.000242555 0.001511248 0.004140185 0.000042495 -0.001031780 -0.005915297 -0.001036775 -0.003784906 0.004557158 -0.001342482 0.002409787 0.000079041 0.000399831 -0.001644092 0.000560536 -0.000984450 0.000903844 -0.006901247 -0.007839360 -0.000510581 -0.001811409 0.001338019 0.001683049 0.000593852 0.000253399 0.000268428 -0.004951689 -0.009661872 0.019138559 0.005125168 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.248663915616 -768.248726996896 -0.000063081281 -768.248726532284 0.000000464612 -768.248923439397 -0.000196907113 -768.248923345921 0.000000093476 -768.248923716026 -0.000000370105 -768.248923888639 -0.000000172613 -768.248923900767 -0.000000012128 -768.248923901160 -0.000000000393 -768.248923901229 -0.000000000069 -768.248923901253 -0.000000000024 -768.248923901 11 7.642037154644e+02 -4.535662676767e+03 1.627115935227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.031566 -13.995495 -9.943524 -9.942552 -9.932882 -9.922148 -9.914715 -9.913074 -9.907432 -9.906807 -9.902962 -9.900034 -9.898642 -9.898461 -9.897743 -9.896858 -9.896558 -9.893970 -9.892980 -0.881626 -0.839639 -0.771152 -0.767669 -0.716636 -0.684929 -0.681196 -0.667009 -0.646947 -0.640266 -0.609295 -0.591701 -0.560811 -0.539074 -0.531801 -0.523389 -0.494008 -0.482195 -0.459033 -0.430335 -0.427670 -0.419102 -0.416305 -0.411141 -0.398381 -0.391083 -0.387920 -0.386287 -0.374909 -0.364788 -0.358333 -0.354514 -0.346421 -0.342426 -0.330081 -0.326334 -0.323108 -0.320359 -0.311946 -0.308803 -0.303300 -0.288189 -0.286708 -0.268549 -0.221236 -0.215686 -0.210752 -0.168387 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.03157 -13.99550 -9.94352 -9.94255 -9.93288 -9.92215 -9.91472 -9.91307 -9.90743 -9.90681 -9.90296 -9.90003 -9.89864 -9.89846 -9.89774 -9.89686 -9.89656 -9.89397 -9.89298 -0.88163 -0.83964 -0.77115 -0.76767 -0.71664 -0.68493 -0.68120 -0.66701 -0.64695 -0.64027 -0.60929 -0.59170 -0.56081 -0.53907 -0.53180 -0.52339 -0.49401 -0.48219 -0.45903 -0.43034 -0.42767 -0.41910 -0.41631 -0.41114 -0.39838 -0.39108 -0.38792 -0.38629 -0.37491 -0.36479 -0.35833 -0.35451 -0.34642 -0.34243 -0.33008 -0.32633 -0.32311 -0.32036 -0.31195 -0.30880 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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 N N 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 -0.234295 -0.078361 0.192312 0.189665 -0.495647 -0.654862 0.349031 0.346390 -0.383050 -0.335609 -0.353707 -0.403341 -0.402956 -0.264932 -0.267027 -0.266451 -0.267012 -0.615657 -0.622107 0.252855 0.241972 0.229495 0.241263 0.207307 0.252316 0.235462 0.259807 0.228121 0.227741 0.222327 0.223872 0.226363 0.226161 0.222901 0.229415 0.191001 0.236318 0.224680 0.188237 0.00000 6.13929607e-01 -9.31033262e-02 -3.34993605e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5605 -0.2366 -0.0851 1.5806 -97.1471 -110.5880 -118.6564 0.7021 0.4401 -1.4549 11.6500 -1.7908 -9.8592 0.7021 0.4401 -1.4549 -28.8072 0.9074 12.7636 -17.0675 -3.0149 -4.7694 -1.2682 4.6432 -16.8147 -3.5971 -3785.5221 -3123.0988 -348.2327 -110.8082 11.0269 -190.0492 42.5180 -27.0688 16.4189 -1190.0415 -755.9809 -680.5726 -17.5638 6.7138 -40.9310 0 -768.2489239 6.541E-9 5.362E-6 8.661515,-1.3314113,-7.3301037,0.5219929,0.3271969,-1.0816511 C01 [X(C17H20N2)] 0.6139296 -0.0931033 -0.0334994 @ 0.000008742 0.000019122 -0.000002349 0.000002063 0.000010985 -0.000012622 -0.000009550 -0.000003231 0.000001944 0.000000830 -0.000002859 -0.000001975 -0.000003231 -0.000001585 0.000004205 -0.000004334 -0.000003523 0.000002824 0.000008039 0.000003053 0.000008969 0.000006946 -0.000001814 0.000011583 -0.000011957 -0.000004492 -0.000013108 0.000005170 -0.000007782 -0.000003523 0.000001690 -0.000011929 0.000003444 -0.000000943 -0.000005332 0.000004649 -0.000002455 0.000000181 0.000005568 -0.000000065 -0.000000891 0.000000695 -0.000000392 0.000002785 0.000001124 0.000002007 0.000003214 0.000004026 -0.000001786 -0.000005136 0.000003555 -0.000003019 -0.000008463 -0.000006990 -0.000005351 -0.000001758 -0.000016777 -0.000004774 0.000006426 -0.000001052 -0.000003844 0.000006640 -0.000000233 -0.000000115 -0.000001324 0.000001330 -0.000001062 -0.000001868 0.000001891 0.000007538 0.000004309 0.000003446 0.000001509 0.000006183 -0.000002259 -0.000002707 -0.000002444 -0.000003500 0.000010426 -0.000004043 -0.000001514 0.000000818 -0.000001396 0.000006138 -0.000001087 -0.000001860 0.000006853 0.000001630 0.000000544 -0.000000052 -0.000000171 -0.000002037 0.000001361 0.000000463 -0.000001506 0.000003709 -0.000003104 -0.000000995 0.000003791 -0.000004609 0.000003727 -0.000005513 -0.000005986 0.000004422 -0.000004933 -0.000006543 0.000001083 -0.000001193 0.000005354 0.000000296 -0.000000488 0.000007948 0.000002528 -0.000003057 0.000005911 0.000000770 0.000000035 232.19529999999992 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,9,5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:39NNC3C3CCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s3s6;s4s6;s2s5;s3;s4;s7;s8;s10;s11;s12s14;s13s15;s2;s2;s5;s5;s6;s6;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000196083 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,9,5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:39NNC3C3CCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s3s6;s4s6;s2s5;s3;s4;s7;s8;s10;s11;s12s14;s13s15;s2;s2;s5;s5;s6;s6;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2837.inp" -scrdir="/scratch/" chk=000196083-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 000196083 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 14 14 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 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 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 2 2 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 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| 0.000239 0.000060 0.112755 0.027686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.048650e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1376.0940923645 230 536 230 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 232.19529999999992 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,9,5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:39NNC3C3CCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s3s6;s4s6;s2s5;s3;s4;s7;s8;s10;s11;s12s14;s13s15;s2;s2;s5;s5;s6;s6;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.811922 0.000000 1.424354 4.729583 0.000000 1.425123 4.474683 2.471165 0.000000 1.475031 2.510384 2.508780 2.500314 0.000000 2.880749 6.650730 2.544157 2.544580 4.339522 0.000000 2.465837 6.077899 1.428233 2.878465 3.810741 1.519061 0.000000 2.465646 5.875814 2.875859 1.428385 3.805192 1.519314 2.524333 0.000000 2.538793 1.480724 3.354879 3.311350 1.553776 5.305511 4.669084 4.634645 0.000000 2.486086 4.699138 1.423890 3.760962 2.911140 3.843119 2.454726 4.288659 3.441976 0.000000 2.487107 4.176116 3.763121 1.424849 2.894821 3.844491 4.294228 2.457200 3.361472 4.906265 0.000000 3.750433 7.110927 2.451709 4.273722 4.958369 2.550877 1.409994 3.806930 5.693743 2.808377 5.678055 0.000000 3.750173 6.769902 4.270696 2.451410 4.949962 2.550688 3.806972 1.409791 5.638908 5.670834 2.811272 4.953815 0.000000 3.773741 5.999439 2.463819 4.916446 4.320022 4.348785 2.832877 5.147829 4.765777 1.410544 6.160371 2.431126 6.493777 0.000000 3.773716 5.390181 4.915965 2.462684 4.304715 4.347744 5.150771 2.832657 4.676342 6.156935 1.411032 6.498246 2.431554 7.325079 0.000000 4.280003 7.099931 2.855892 5.135737 5.184564 3.857064 2.465520 4.967276 5.756469 2.450919 6.496848 1.413459 6.204167 1.411927 7.483264 0.000000 4.279333 6.586701 5.133036 2.854551 5.171769 3.856284 4.968265 2.464935 5.677706 6.489878 2.452397 6.205809 1.413539 7.479455 1.411877 7.368856 0.000000 4.931770 1.478605 5.790044 5.411258 3.819790 7.634987 7.075050 6.758650 2.452382 5.716316 4.930092 8.056284 7.505219 6.922425 5.948031 8.011946 7.175172 0.000000 4.488967 1.478651 5.185136 5.430071 3.059404 7.357318 6.605553 6.803310 2.468046 4.834820 5.341071 7.499758 7.839213 6.022274 6.631776 7.272489 7.786667 2.446145 0.000000 2.110915 2.604243 3.372931 2.639692 1.104088 4.747012 4.521791 3.994464 2.165173 3.945476 2.604475 5.772949 4.950805 5.341727 3.930763 6.133061 4.947325 3.940429 3.203664 0.000000 2.098325 2.907463 2.634336 3.358849 1.103686 4.737606 3.986423 4.509956 2.206011 2.613611 3.927017 4.945387 5.760426 3.937082 5.325119 4.947481 6.118290 4.307884 2.899273 1.770603 0.000000 3.882664 7.576363 3.420244 3.422209 5.356714 1.105870 2.169242 2.169824 6.189518 4.602813 4.608459 2.707206 2.708061 4.872694 4.875737 4.108880 4.110730 8.459841 8.341999 5.791653 5.781865 0.000000 3.321880 7.101617 3.063287 3.059695 4.662777 1.113254 2.152498 2.151793 5.855712 4.294919 4.286622 3.018222 3.015811 4.773207 4.762957 4.270649 4.264405 8.216916 7.681353 4.922749 4.915893 1.770626 0.000000 2.911160 2.167526 3.247488 3.889757 2.204288 5.472803 4.565934 5.049384 1.120044 2.934273 4.213826 5.359110 6.152453 4.095317 5.512100 5.189388 6.368014 2.835916 2.743007 3.089540 2.495423 6.281640 6.101476 0.000000 2.669127 2.102904 3.587236 2.981882 2.171029 5.129832 4.702425 4.244258 1.105083 3.957265 2.795679 5.795307 5.054915 5.234224 3.954011 6.040576 4.957760 2.575929 3.399735 2.594467 3.088807 5.907007 5.806375 1.784115 0.000000 2.740687 3.918504 2.192946 4.120762 2.572570 4.732308 3.453641 4.934572 2.857424 1.093085 5.036953 3.900910 6.292696 2.158856 6.382996 3.429428 6.930747 4.941814 3.866490 3.626057 2.094648 5.563633 5.154180 2.242281 3.604662 0.000000 2.745479 3.280314 4.129548 2.196522 2.555508 4.734853 4.945246 3.457430 2.776033 5.046265 1.093358 6.306708 3.904309 6.395960 2.159216 6.946540 3.430781 4.019442 4.490122 2.068522 3.605699 5.572440 5.141703 3.789201 2.288250 4.937203 0.000000 4.623555 8.119672 3.438791 4.907426 5.925234 2.739764 2.160702 4.144460 6.685980 3.905659 6.294360 1.097331 5.074475 3.428545 6.934002 2.178191 6.424044 9.041039 8.563540 6.668463 5.965016 2.479732 3.110296 6.391439 6.695487 4.998233 7.039346 0.000000 4.623476 7.822015 4.904321 3.438833 5.918514 2.740220 4.144012 2.160873 6.638269 6.286673 3.908541 5.073553 1.097344 6.928788 3.428845 6.421253 2.178337 8.551980 8.862293 5.971877 6.657266 2.480043 3.110889 7.068391 6.064041 7.025637 5.001627 4.954059 0.000000 4.651510 6.307490 3.449831 5.878689 4.946317 5.444213 3.928777 6.209834 5.221502 2.168081 7.050586 3.430255 7.560119 1.095970 8.268520 2.180057 8.502114 7.158663 6.128650 5.986621 4.421283 5.953264 5.839529 4.406050 5.800887 2.469103 7.173583 4.342928 8.015137 0.000000 4.651591 5.578614 5.879162 3.448665 4.929330 5.442746 6.213649 3.928453 5.122121 7.048669 2.167364 7.566213 3.430599 8.270362 1.095904 8.508049 2.180122 5.966519 6.872038 4.409319 5.968958 5.956905 5.826419 6.041343 4.355103 7.161425 2.467451 8.021976 4.343093 9.171591 0.000000 5.374726 8.093836 3.950692 6.200890 6.254102 4.732150 3.454981 5.937267 6.772220 3.445767 7.567178 2.183876 7.108089 2.184388 8.513726 1.094823 8.323496 8.960524 8.199626 7.212291 5.963176 4.811366 5.092758 6.127810 7.061382 4.333430 8.032952 2.515521 7.216346 2.522945 9.548018 0.000000 5.374053 7.529781 6.197959 3.949373 6.240884 4.731471 5.938137 3.454433 6.687806 7.559440 3.446879 7.109577 2.183797 8.509132 2.184181 8.323032 1.094850 8.021520 8.771563 5.962348 7.197730 4.813165 5.086956 7.390401 5.909405 8.015876 4.334081 7.219193 2.515466 9.540939 2.522845 9.238619 0.000000 5.832792 2.121905 6.755758 6.284548 4.608682 8.587209 8.067167 7.665780 3.404309 6.662579 5.677403 9.073532 8.363591 7.877818 6.624239 9.011995 7.927369 1.104807 2.673246 4.545565 5.007018 9.446814 9.103733 3.840459 3.590173 5.826222 4.674799 10.069097 9.433004 8.063116 6.504014 9.960317 8.727022 0.000000 4.911605 2.122720 5.859944 5.110727 4.029199 7.414020 7.020845 6.390892 2.678862 6.003618 4.449244 8.067667 6.965894 7.227452 5.283390 8.179851 6.506305 1.104396 3.399806 4.082247 4.747021 8.162696 8.064964 3.192298 2.323293 5.387772 3.587250 8.981683 8.004462 7.585365 5.210689 9.149966 7.272629 1.787970 0.000000 5.307825 2.180008 5.927574 5.923071 4.292144 7.935625 7.206131 7.198417 2.799987 5.636208 5.633536 8.031346 8.018890 6.693194 6.684903 7.828717 7.813911 1.119468 2.789301 4.654700 4.657469 8.703266 8.592670 2.729176 2.977178 4.819475 4.837435 9.031328 9.018144 6.797825 6.792918 8.698211 8.680475 1.799142 1.799380 0.000000 4.153642 2.132797 4.831621 5.177224 2.720121 6.953248 6.228443 6.507038 2.739849 4.524572 5.224858 7.132199 7.604502 5.722040 6.556271 6.938498 7.646538 3.403508 1.103341 2.769038 2.279251 7.993110 7.132120 3.095516 3.758995 3.615270 4.461435 8.184062 8.599516 5.877312 6.881261 7.876037 8.659314 3.652592 4.232654 3.823286 0.000000 5.481970 2.119595 6.259701 6.317133 4.024471 8.359239 7.673172 7.721051 3.414762 5.934060 6.052096 8.594627 8.678527 7.107129 7.256571 8.369689 8.497087 2.648951 1.104316 3.957866 3.894444 9.355494 8.649292 3.761522 4.211925 4.956231 5.099458 9.654310 9.729130 7.168409 7.353801 9.288219 9.432103 2.396632 3.647933 3.077639 1.780662 0.000000 4.822984 2.175740 5.239297 5.909533 3.531717 7.604392 6.660148 7.209459 2.789861 4.605661 6.004457 7.376612 8.328966 5.621081 7.332121 6.953428 8.402986 2.803550 1.120651 3.963713 3.218678 8.538742 7.993427 2.593403 3.753506 3.546545 5.251082 8.465158 9.306375 5.551444 7.654351 7.793717 9.415186 3.141472 3.818421 2.684365 1.801352 1.800496 0.000000 C17H20N2 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 0 232.19529999999992 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,9,5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:39NNC3C3CCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s3s6;s4s6;s2s5;s3;s4;s7;s8;s10;s11;s12s14;s13s15;s2;s2;s5;s5;s6;s6;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4170045 0.3227828 0.1914349 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= 11935 NPrTT= 60490 LenC2= 10795 LenP2D= 34934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.63D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -767.949059637392 -768.027666096236 -0.078606458844 -768.169833442444 -0.142167346208 -767.618366211699 0.551467230745 -768.186187593885 -0.567821382187 -768.248196829790 -0.062009235905 -768.248863921861 -0.000667092071 -768.248922350902 -0.000058429040 -768.248926181715 -0.000003830814 -768.248969370063 -0.000043188348 -768.248969437299 -0.000000067237 -768.248969727740 -0.000000290441 -768.248969960653 -0.000000232912 -768.248969975116 -0.000000014464 -768.248969975836 -0.000000000719 -768.248969975934 -0.000000000098 -768.248969975974 -0.000000000040 -768.248969976 17 7.642034823674e+02 -4.535662302991e+03 1.627115758283e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037415. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 5.91D+02 1.50D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.13D+02 2.23D+00. 117 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 3.90D-01 8.40D-02. 117 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 9.47D-05 1.05D-03. 66 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 2.12D-08 7.97D-06. 7 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.76D-12 8.50D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 1.18D-15 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 543 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.174 -5.836 265.348 9.095 -0.421 107.930 414.778 -10.343 492.811 30.444 -2.757 179.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3406.200S Wed Nov 1 01:14:54 2017 -14.03156 -13.99550 -9.94352 -9.94256 -9.93288 -9.92214 -9.91473 -9.91307 -9.90743 -9.90681 -9.90297 -9.90004 -9.89865 -9.89846 -9.89775 -9.89686 -9.89656 -9.89397 -9.89299 -0.88162 -0.83964 -0.77116 -0.76767 -0.71664 -0.68493 -0.68120 -0.66701 -0.64695 -0.64027 -0.60930 -0.59170 -0.56081 -0.53908 -0.53180 -0.52339 -0.49401 -0.48220 -0.45904 -0.43034 -0.42767 -0.41910 -0.41630 -0.41114 -0.39838 -0.39109 -0.38792 -0.38629 -0.37491 -0.36479 -0.35833 -0.35451 -0.34642 -0.34243 -0.33008 -0.32633 -0.32311 -0.32036 -0.31195 -0.30880 -0.30330 -0.28819 -0.28671 -0.26855 -0.22124 -0.21569 -0.21075 -0.16839 -0.15667 -0.03581 -0.03392 -0.02526 -0.00282 0.05467 0.08461 0.09286 0.09715 0.09932 0.10277 0.10669 0.10934 0.11672 0.11709 0.11960 0.13376 0.13679 0.14045 0.14222 0.14468 0.14836 0.15800 0.16083 0.16722 0.17617 0.18074 0.18839 0.18934 0.19581 0.19895 0.20084 0.20988 0.22062 0.23092 0.23700 0.23858 0.24158 0.24895 0.25671 0.26508 0.26661 0.27199 0.27818 0.28592 0.29701 0.30193 0.30587 0.31563 0.32078 0.32813 0.33549 0.33940 0.34285 0.34534 0.35334 0.35729 0.36695 0.37197 0.37500 0.37954 0.38041 0.38532 0.38680 0.39589 0.40038 0.40157 0.41029 0.41869 0.42113 0.42529 0.42869 0.44015 0.44498 0.45350 0.46287 0.47936 0.48159 0.49476 0.50018 0.50168 0.52235 0.52516 0.54868 0.55974 0.56714 0.58249 0.59110 0.61448 0.63444 0.63933 0.64569 0.65951 0.66609 0.68571 0.70184 0.72132 0.73026 0.74845 0.74892 0.76246 0.79553 0.82003 0.84410 0.87594 0.90344 0.91820 0.92088 0.93274 0.94268 0.96068 0.96957 0.97329 0.98131 1.01177 1.01734 1.02304 1.02651 1.03449 1.04089 1.08057 1.08562 1.09140 1.12564 1.13307 1.14012 1.15080 1.15879 1.16738 1.20052 1.20792 1.21886 1.22560 1.27589 1.28704 1.29299 1.33052 1.35013 1.37207 1.44669 1.47945 1.49167 1.53692 1.63131 22.29325 22.38553 22.50662 22.54586 22.56973 22.57539 22.58821 22.59190 22.60114 22.64122 22.67517 22.68601 22.68755 22.71372 22.72148 22.79663 22.79893 31.52297 31.57514 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 N N 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 -0.234080 -0.078459 0.192375 0.189522 -0.495817 -0.654955 0.349001 0.346341 -0.382831 -0.335673 -0.353615 -0.403286 -0.402994 -0.264900 -0.267066 -0.266452 -0.267011 -0.615623 -0.622178 0.252880 0.242004 0.229501 0.241294 0.207264 0.252290 0.235446 0.259835 0.228108 0.227747 0.222327 0.223892 0.226372 0.226154 0.222907 0.229407 0.190993 0.236335 0.224694 0.188252 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C C C C C C C C C -0.234080 -0.078459 0.192375 0.189522 -0.000934 -0.184159 0.349001 0.346341 0.076723 -0.100227 -0.093780 -0.175178 -0.175247 -0.042573 -0.043174 -0.040080 -0.040857 0.027684 0.027103 0.00000 -5.45593017e-01 -2.95070000e-01 4.33294833e-02 2.27173612e+02 -5.83624808e+00 2.65348443e+02 9.09470481e+00 -4.21202009e-01 1.07930094e+02 -6.1142 -0.0007 0.0002 0.0004 4.4736 9.2778 21.8932 45.5166 53.0116 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7439 45.5006 52.9615 57.7779 111.3273 153.8339 168.2522 188.0828 213.5536 241.0310 244.3519 251.0138 290.6941 326.6862 342.9594 370.0561 379.1999 416.7559 430.1156 433.1648 446.9129 454.1843 531.7270 550.2221 557.1743 587.8469 609.9842 637.5264 691.8389 714.9182 724.4932 750.4558 754.1976 784.2172 814.4486 821.6782 837.4332 847.9460 855.5545 883.8875 915.4529 930.1539 963.2248 968.5419 971.4210 1008.5397 1033.8097 1043.8814 1045.7016 1046.5357 1068.3028 1083.4821 1091.0693 1095.0100 1141.2499 1147.5252 1174.8502 1178.5352 1182.0159 1182.4027 1205.5335 1214.9829 1239.2661 1250.7166 1261.6178 1268.3434 1297.1324 1305.2456 1328.2853 1329.2625 1359.3808 1381.2875 1389.2255 1391.2377 1419.5375 1442.1954 1443.6172 1451.7092 1456.2601 1462.5497 1467.3816 1478.3391 1481.4912 1483.2530 1486.6063 1502.2476 1513.1665 1580.9452 1602.3892 1604.5000 1622.8878 2847.7663 2853.4642 2870.6495 2918.7265 3015.4788 3021.0972 3021.1733 3029.8622 3037.2401 3073.3281 3079.6336 3085.6005 3115.7882 3116.1669 3130.5272 3130.8171 3154.5664 3155.8624 3167.5070 3169.2356 3.4659 3.6604 2.8346 4.1729 3.2390 3.1139 3.5397 2.6172 2.6284 3.9273 1.1276 1.2795 3.5284 3.3332 2.6461 2.7965 3.7777 4.3320 3.2021 2.7312 2.6409 3.1219 3.8213 4.3130 3.6370 5.2468 6.2712 5.1041 4.5119 2.6400 3.0705 1.4260 1.4829 1.7330 4.2825 2.5298 1.6587 1.9952 1.4955 3.6182 1.4966 1.3744 1.6747 1.3956 1.3158 3.1995 1.6331 3.1144 2.2573 2.2255 3.0018 1.6585 1.3096 2.2844 1.5386 1.4519 1.1865 1.2243 1.4145 1.1912 3.4718 1.6806 1.6363 1.3182 2.6912 2.5412 1.2469 1.7936 2.0536 1.3744 1.8921 1.4161 6.6077 4.4642 1.1450 1.9016 1.2832 1.1762 2.8118 1.0583 1.0592 1.0558 1.0763 2.5367 1.0769 2.3680 1.1271 6.6327 7.4786 6.3622 6.7373 1.0579 1.0655 1.0604 1.0694 1.0619 1.0882 1.0744 1.0716 1.0856 1.1033 1.1012 1.1010 1.0877 1.0878 1.0880 1.0882 1.0935 1.0937 1.0988 1.0980 0.0010 0.0045 0.0047 0.0082 0.0237 0.0434 0.0590 0.0545 0.0706 0.1344 0.0397 0.0475 0.1757 0.2096 0.1834 0.2256 0.3200 0.4433 0.3490 0.3019 0.3108 0.3794 0.6366 0.7693 0.6652 1.0682 1.3748 1.2223 1.2724 0.7950 0.9496 0.4732 0.4970 0.6279 1.6737 1.0063 0.6854 0.8452 0.6450 1.6655 0.7390 0.7006 0.9155 0.7713 0.7316 1.9174 1.0284 1.9995 1.4543 1.4361 2.0184 1.1471 0.9186 1.6138 1.1807 1.1264 0.9649 1.0019 1.1644 0.9812 2.9728 1.4617 1.4806 1.2149 2.5238 2.4086 1.2360 1.8004 2.1348 1.4308 2.0601 1.5919 7.5135 5.0909 1.3594 2.3303 1.5756 1.4605 3.5133 1.3337 1.3437 1.3595 1.3919 3.2882 1.4022 3.1485 1.5205 9.7674 11.3137 9.6502 10.4548 5.0548 5.1115 5.1485 5.3678 5.6891 5.8516 5.7777 5.7957 5.9001 6.1401 6.1535 6.1760 6.2215 6.2236 6.2825 6.2843 6.4114 6.4176 6.4953 6.4978 0.3290 0.3020 0.3991 0.1340 0.3555 0.0317 0.4354 1.1402 6.6557 0.0234 0.0799 1.5539 1.0651 5.3133 6.7953 0.1196 0.7742 1.8447 6.9057 2.2385 1.7523 0.4766 0.0407 0.2070 3.0412 10.6265 1.5753 9.5270 4.2881 16.2105 0.1498 23.9177 136.9660 3.1540 8.2999 2.6223 17.3072 4.1348 3.6441 16.4192 0.6446 0.2513 6.1156 1.6419 0.1192 8.4908 26.1961 12.7937 30.6981 31.0942 0.2596 5.2647 6.8202 2.1956 14.0856 17.7656 14.7662 8.2160 26.3921 0.8303 2.3373 1.5661 26.1841 3.9920 11.8499 42.8050 41.0481 9.8212 51.0127 3.1377 103.9527 0.2112 10.1089 8.0723 4.2407 7.5107 4.2731 4.8660 70.2837 11.3151 12.9202 19.0171 18.7783 298.3613 20.7091 29.2959 11.1876 1.7214 13.3927 93.2047 22.5332 70.6899 67.1619 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