Gaussian 09 GINC-KIMIK2026 CBGUSER 000252467 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.2059999999999 0 1 AuxInfo=1/0/N:16,12,14,19,20,17,18,6,7,11,8,3,5,13,4,10,15,9,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40NNCC3C3CCC3C3C3C3CC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s5;s2s8;s9;s4s10;s3;s10;s1;s2s13;s8;s13;s15;s17;s18s19;s3;s6;s6;s7;s7;s11;s12;s12;s12;s2;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32124.inp" -scrdir="/scratch/" chk=000252467.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 000252467 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 14 14 12 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 12 13 13 14 14 14 15 16 16 16 17 17 18 18 19 19 20 3 7 14 9 15 30 4 12 21 5 11 6 8 7 22 23 24 25 9 16 10 11 13 26 27 28 29 15 17 31 32 33 18 34 35 36 19 37 20 38 20 39 40 1.499 1.4887 1.4938 1.4176 1.4117 0.9997 1.5237 1.5381 1.1243 1.4173 1.3968 1.5053 1.407 1.5382 1.1106 1.1111 1.1136 1.1102 1.4063 1.4942 1.4351 1.3931 1.4522 1.0882 1.0942 1.0957 1.0974 1.4393 1.3951 1.1003 1.1007 1.102 1.4011 1.0966 1.0997 1.1007 1.3953 1.0878 1.3933 1.0838 1.4081 1.0876 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 9 9 15 1 1 1 4 4 12 3 3 5 4 4 6 5 5 5 7 7 22 1 1 1 6 6 24 5 5 9 2 2 8 9 9 11 4 4 10 3 3 3 27 27 28 10 10 15 1 1 1 31 31 32 2 2 13 8 8 8 34 34 35 13 13 19 15 15 20 17 17 20 18 18 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 14 14 15 30 30 4 12 21 12 21 21 5 11 11 6 8 8 7 22 23 22 23 23 6 24 25 24 25 25 9 16 16 8 10 10 11 13 13 10 26 26 27 28 29 28 29 29 15 17 17 31 32 33 32 33 33 13 18 18 34 35 36 35 36 36 19 37 37 20 38 38 20 39 39 19 40 40 110.7213 111.3607 111.8327 108.4038 125.5913 126.0003 114.4176 108.6212 107.0867 109.6578 108.7206 108.1426 121.4248 117.4117 121.1554 120.4956 120.9295 118.5477 113.9206 110.0199 108.2894 109.0059 109.6984 105.5729 114.2356 107.1455 108.781 109.9185 110.1343 106.2862 117.3174 122.4689 120.2097 129.4437 108.6514 121.9045 119.4426 107.2309 133.3264 119.2469 120.9428 119.8103 111.0142 111.8493 110.6617 107.472 108.2542 107.4216 106.8616 133.7399 119.3985 114.6431 109.3466 108.6443 108.468 108.3875 107.0894 108.8523 129.3409 121.8068 112.6176 110.7905 111.906 107.7861 106.157 107.2907 118.7483 120.2736 120.9781 117.1622 121.4409 121.3969 121.2027 119.6802 119.1171 121.6815 119.332 118.9865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 7 7 7 14 14 14 3 3 3 14 14 14 3 3 3 7 7 7 15 15 30 30 9 9 30 30 1 1 12 12 21 21 1 1 1 4 4 4 21 21 21 3 3 11 11 3 3 5 5 4 4 4 8 8 8 4 4 6 6 5 5 5 22 22 22 23 23 23 5 5 16 16 5 5 5 9 9 9 2 2 8 8 9 9 13 13 9 9 11 11 10 10 17 17 10 10 15 15 2 2 13 13 13 13 37 37 15 15 38 38 17 17 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 3 3 3 7 7 7 7 7 7 14 14 14 14 14 14 9 9 9 9 15 15 15 15 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 16 16 16 16 16 16 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 12 21 4 12 21 6 24 25 6 24 25 31 32 33 31 32 33 8 10 8 10 13 18 13 18 5 11 5 11 5 11 27 28 29 27 28 29 27 28 29 6 8 6 8 10 26 10 26 7 22 23 7 22 23 9 16 9 16 1 24 25 1 24 25 1 24 25 2 10 2 10 34 35 36 34 35 36 11 13 11 13 4 26 4 26 15 17 15 17 2 18 2 18 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 40 -46.1643 76.712 -166.7154 78.9283 -158.1954 -41.6229 57.7717 -64.2248 -178.7374 -67.0536 170.9499 56.4372 -57.1349 -179.1703 64.2678 67.3345 -54.7009 -171.2628 -179.8372 -0.0575 -0.5809 179.1988 -0.0027 -179.996 -179.2552 0.7515 20.1751 -160.8507 -102.1385 76.8357 139.8155 -41.2103 167.4117 -72.5515 47.1812 -66.8854 53.1514 172.8841 51.5195 171.5563 -68.7111 -3.5428 178.3843 177.5213 -0.5516 -178.9106 1.0226 0.0665 179.9998 13.4039 136.1419 -108.9376 -168.478 -45.74 69.1805 0.7383 -179.9875 -177.3713 1.9028 -41.0517 79.4115 -163.8099 -164.3428 -43.8796 72.8991 80.5122 -159.0246 -42.2459 179.2729 -0.4812 -0.0185 -179.7726 152.7429 -86.4505 33.2415 -28.0034 92.8032 -147.5048 -179.779 0.0943 0.0206 179.8938 0.1924 -179.7417 -179.6413 0.4247 -0.0942 179.9207 179.7541 -0.231 0.0605 -179.9455 -179.9519 0.0421 179.9578 -0.0481 -0.0258 179.9683 179.9595 -0.0125 -0.0332 179.9949 0.0031 179.9942 -179.9909 0.0002 0.0097 -179.9837 179.9816 -0.0117 0.0053 179.9987 -179.9858 0.0076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11528 LenP2D= 37327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.14D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00402 0.00451 0.00652 0.00947 0.01139 0.01288 0.01459 0.01496 0.01563 0.01630 0.01700 0.01758 0.01778 0.01805 0.01841 0.02045 0.02064 0.02082 0.02085 0.02130 0.02142 0.02150 0.02154 0.02515 0.03188 0.04064 0.05126 0.05195 0.05365 0.05428 0.05591 0.05872 0.06317 0.06700 0.07103 0.07136 0.07342 0.08668 0.09400 0.09628 0.11149 0.13631 0.15027 0.15412 0.15791 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16024 0.16039 0.16112 0.16395 0.18306 0.19558 0.21977 0.22698 0.23459 0.23651 0.23911 0.24580 0.24789 0.24904 0.25008 0.26231 0.27731 0.28796 0.28996 0.30218 0.31226 0.31390 0.32188 0.32263 0.32460 0.32583 0.32790 0.33160 0.33463 0.33503 0.33615 0.33653 0.33726 0.33959 0.34085 0.34307 0.34364 0.34418 0.34667 0.34840 0.35040 0.35111 0.35179 0.35596 0.35747 0.38152 0.40281 0.41553 0.42249 0.42527 0.42854 0.43056 0.45429 0.45646 0.45837 0.46213 0.47158 0.47864 0.48911 RFO step: Lambda=-1.36207573D-07. 1 2 3 0.00151039 0.00000147 0.00000000 0.00000128 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D114 2.81664 2.80076 2.79726 2.66485 2.65504 1.92083 2.91667 2.93097 2.09508 2.71372 2.66730 2.89068 2.69610 2.93538 2.09421 2.09824 2.08872 2.08999 2.67206 2.87202 2.71157 2.66388 2.75754 2.07360 2.08752 2.08712 2.08589 2.71967 2.67292 2.11033 2.08900 2.08834 2.66573 2.08967 2.09445 2.08461 2.66775 2.07083 2.66931 2.07057 2.68965 2.07001 2.07096 1.93287 1.97263 1.97712 1.91182 2.18846 2.18272 1.97947 1.93380 1.85488 1.94129 1.88279 1.86511 2.11360 2.06592 2.10351 2.09306 2.10479 2.08410 1.97720 1.93132 1.89814 1.89444 1.91333 1.84476 1.98314 1.88361 1.89725 1.91086 1.91857 1.86654 2.04681 2.14026 2.09577 2.25115 1.88757 2.14436 2.07133 1.87048 2.34133 2.09555 2.08676 2.10085 1.92752 1.94971 1.91306 1.87140 1.90451 1.89660 1.86454 2.33737 2.08127 2.00130 1.90413 1.90638 1.88708 1.87918 1.88230 1.89037 2.26333 2.12948 1.95132 1.94848 1.95483 1.87452 1.86387 1.86565 2.07903 2.10485 2.09930 2.05257 2.12316 2.10745 2.10782 2.09154 2.08382 2.11619 2.08291 2.08409 -0.87185 1.32576 -2.93751 1.36793 -2.71765 -0.69774 1.06857 -1.05389 -3.07240 -1.16876 2.99196 0.97345 -1.04521 3.11890 1.06530 1.17138 -0.94769 -3.00129 -3.12813 -0.00178 -0.00594 3.12040 0.00182 3.14051 -3.12045 0.01825 0.39425 -2.76651 -1.79937 1.32306 2.44372 -0.71704 3.02477 -1.17725 0.92592 -1.03963 1.04153 -3.13849 1.01123 3.09239 -1.08762 -0.07829 3.11703 3.08288 -0.00499 -3.11546 0.03416 0.00708 -3.12649 0.23592 2.36798 -1.89618 -2.95875 -0.82669 1.19233 -0.00108 3.11224 -3.08922 0.02410 -0.73358 1.37363 -2.86402 -2.88606 -0.77885 1.26668 1.39004 -2.78593 -0.74040 3.12952 0.00518 0.01544 -3.10890 2.69148 -1.49125 0.60027 -0.47915 1.62131 -2.57036 -3.13066 0.00104 -0.00318 3.12852 -0.00308 3.13042 -3.13150 0.00200 0.00005 -3.14123 3.12955 -0.01173 -0.00113 -3.14009 3.14020 0.00124 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0.00006 -0.00002 -0.00013 -0.00008 -0.00001 0.00009 -0.00008 -0.00001 0.00009 0.00002 -0.00003 0.00001 0.00005 -0.00005 0.00000 0.00078 0.00058 0.00088 0.00103 0.00083 0.00113 0.00043 0.00056 0.00058 0.00019 0.00032 0.00034 -0.00008 -0.00013 0.00000 0.00019 0.00014 0.00026 0.00002 0.00036 -0.00034 0.00001 -0.00031 -0.00026 0.00004 0.00010 -0.00119 -0.00080 -0.00106 -0.00067 -0.00117 -0.00078 0.00012 0.00034 0.00013 0.00004 0.00026 0.00004 -0.00008 0.00014 -0.00007 0.00034 0.00086 -0.00006 0.00047 -0.00079 -0.00055 -0.00039 -0.00016 0.00081 0.00089 0.00089 0.00029 0.00037 0.00037 -0.00017 -0.00038 0.00035 0.00015 -0.00116 -0.00128 -0.00138 -0.00111 -0.00123 -0.00133 -0.00101 -0.00113 -0.00122 0.00020 -0.00019 0.00040 0.00001 0.00267 0.00283 0.00277 0.00246 0.00262 0.00256 -0.00006 -0.00027 0.00026 0.00005 0.00004 -0.00019 0.00032 0.00008 0.00008 0.00022 -0.00018 -0.00003 0.00014 0.00009 0.00002 -0.00003 -0.00012 -0.00006 0.00004 0.00010 -0.00006 -0.00004 0.00000 0.00002 -0.00002 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-0.00024 -0.00022 -0.00002 -0.00010 0.00012 -0.00006 -0.00011 0.00017 -0.00005 0.00004 0.00001 0.00007 0.00002 -0.00009 0.00139 0.00112 0.00152 0.00192 0.00165 0.00205 0.00035 0.00038 0.00051 -0.00026 -0.00024 -0.00011 -0.00002 -0.00005 0.00019 0.00059 0.00056 0.00081 -0.00021 0.00025 -0.00051 -0.00005 -0.00022 -0.00017 0.00008 0.00012 -0.00209 -0.00166 -0.00186 -0.00143 -0.00205 -0.00161 -0.00075 -0.00027 -0.00092 -0.00082 -0.00034 -0.00099 -0.00097 -0.00049 -0.00114 0.00093 0.00084 0.00049 0.00039 -0.00090 -0.00084 -0.00047 -0.00040 0.00075 0.00090 0.00087 0.00085 0.00100 0.00097 0.00004 0.00004 -0.00006 -0.00006 -0.00136 -0.00124 -0.00164 -0.00138 -0.00126 -0.00166 -0.00119 -0.00106 -0.00147 0.00011 -0.00041 0.00012 -0.00040 0.00315 0.00339 0.00333 0.00315 0.00339 0.00332 -0.00009 -0.00018 0.00034 0.00025 0.00011 0.00005 0.00023 0.00017 0.00005 0.00015 -0.00006 0.00005 0.00010 0.00006 0.00002 -0.00003 -0.00007 -0.00003 0.00005 0.00009 -0.00006 -0.00006 -0.00001 0.00000 -0.00004 -0.00002 -0.00008 -0.00006 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 2.81645 2.80045 2.79703 2.66499 2.65512 1.92086 2.91678 2.93098 2.09500 2.71355 2.66741 2.89046 2.69628 2.93537 2.09421 2.09833 2.08884 2.09003 2.67204 2.87193 2.71154 2.66386 2.75753 2.07359 2.08749 2.08726 2.08599 2.71967 2.67290 2.11038 2.08906 2.08840 2.66576 2.08964 2.09449 2.08476 2.66783 2.07087 2.66937 2.07059 2.68967 2.07001 2.07099 1.93310 1.97288 1.97722 1.91175 2.18843 2.18282 1.97961 1.93368 1.85495 1.94108 1.88259 1.86546 2.11379 2.06574 2.10350 2.09303 2.10483 2.08409 1.97695 1.93132 1.89850 1.89469 1.91316 1.84456 1.98296 1.88383 1.89753 1.91082 1.91862 1.86621 2.04685 2.14022 2.09578 2.25131 1.88758 2.14420 2.07153 1.87051 2.34109 2.09544 2.08710 2.10062 1.92818 1.94943 1.91309 1.87158 1.90429 1.89622 1.86454 2.33733 2.08132 2.00142 1.90423 1.90653 1.88698 1.87919 1.88198 1.89040 2.26329 2.12949 1.95139 1.94869 1.95494 1.87456 1.86363 1.86542 2.07902 2.10475 2.09942 2.05251 2.12305 2.10762 2.10778 2.09158 2.08383 2.11625 2.08293 2.08400 -0.87045 1.32688 -2.93600 1.36985 -2.71600 -0.69569 1.06893 -1.05351 -3.07189 -1.16902 2.99172 0.97334 -1.04524 3.11885 1.06549 1.17198 -0.94712 -3.00048 -3.12833 -0.00153 -0.00645 3.12036 0.00160 3.14034 -3.12037 0.01837 0.39216 -2.76816 -1.80123 1.32163 2.44167 -0.71866 3.02402 -1.17752 0.92500 -1.04046 1.04118 -3.13948 1.01026 3.09190 -1.08877 -0.07735 3.11786 3.08337 -0.00459 -3.11636 0.03332 0.00661 -3.12689 0.23668 2.36889 -1.89531 -2.95790 -0.82569 1.19330 -0.00104 3.11228 -3.08928 0.02404 -0.73494 1.37239 -2.86566 -2.88744 -0.78010 1.26502 1.38885 -2.78700 -0.74187 3.12963 0.00477 0.01556 -3.10930 2.69463 -1.48785 0.60360 -0.47600 1.62470 -2.56704 -3.13075 0.00086 -0.00284 3.12877 -0.00297 3.13047 -3.13127 0.00217 0.00010 -3.14107 3.12949 -0.01168 -0.00103 -3.14003 3.14022 0.00122 3.13983 -0.00093 -0.00130 3.14113 -3.13895 0.00274 -0.00055 3.14114 0.00078 -3.14089 3.14154 -0.00012 0.00000 -3.14133 3.14149 0.00017 -0.00011 3.14121 3.14155 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000013 0.007363 0.001510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.460229e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 12 13 13 14 14 14 15 16 16 16 17 17 18 18 19 19 20 3 7 14 9 15 30 4 12 21 5 11 6 8 7 22 23 24 25 9 16 10 11 13 26 27 28 29 15 17 31 32 33 18 34 35 36 19 37 20 38 20 39 40 1.4905 1.4821 1.4802 1.4102 1.405 1.0165 1.5434 1.551 1.1087 1.436 1.4115 1.5297 1.4267 1.5533 1.1082 1.1103 1.1053 1.106 1.414 1.5198 1.4349 1.4097 1.4592 1.0973 1.1047 1.1045 1.1038 1.4392 1.4145 1.1167 1.1055 1.1051 1.4106 1.1058 1.1083 1.1031 1.4117 1.0958 1.4125 1.0957 1.4233 1.0954 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 7 9 9 15 1 1 1 4 4 12 3 3 5 4 4 6 5 5 5 7 7 22 1 1 1 6 6 24 5 5 9 2 2 8 9 9 11 4 4 10 3 3 3 27 27 28 10 10 15 1 1 1 31 31 32 2 2 13 8 8 8 34 34 35 13 13 19 15 15 20 17 17 20 18 18 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 14 14 15 30 30 4 12 21 12 21 21 5 11 11 6 8 8 7 22 23 22 23 23 6 24 25 24 25 25 9 16 16 8 10 10 11 13 13 10 26 26 27 28 29 28 29 29 15 17 17 31 32 33 32 33 33 13 18 18 34 35 36 35 36 36 19 37 37 20 38 38 20 39 39 19 40 40 110.7454 113.0236 113.2808 109.5394 125.3897 125.0608 113.4154 110.7987 106.2767 111.2277 107.876 106.863 121.1001 118.3686 120.5221 119.9236 120.5957 119.4099 113.2852 110.6563 108.7554 108.5435 109.6257 105.6969 113.6255 107.9231 108.7046 109.4843 109.9259 106.945 117.2738 122.6279 120.0785 128.9816 108.1497 122.8629 118.6782 107.1703 134.1482 120.0659 119.5624 120.3701 110.439 111.71 109.6104 107.2234 109.1201 108.6673 106.8304 133.9217 119.2479 114.6662 109.0983 109.2275 108.1218 107.6689 107.8479 108.3102 129.6792 122.0105 111.8024 111.6396 112.0032 107.4022 106.7919 106.8936 119.1197 120.599 120.2812 117.6038 121.648 120.7482 120.7694 119.8367 119.3939 121.2486 119.3418 119.4096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 7 7 7 14 14 14 3 3 3 14 14 14 3 3 3 7 7 7 15 15 30 30 9 9 30 30 1 1 12 12 21 21 1 1 1 4 4 4 21 21 21 3 3 11 11 3 3 5 5 4 4 4 8 8 8 4 4 6 6 5 5 5 22 22 22 23 23 23 5 5 16 16 5 5 5 9 9 9 2 2 8 8 9 9 13 13 9 9 11 11 10 10 17 17 10 10 15 15 2 2 13 13 13 13 37 37 15 15 38 38 17 17 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 3 3 3 3 3 3 7 7 7 7 7 7 14 14 14 14 14 14 9 9 9 9 15 15 15 15 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 16 16 16 16 16 16 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 12 21 4 12 21 6 24 25 6 24 25 31 32 33 31 32 33 8 10 8 10 13 18 13 18 5 11 5 11 5 11 27 28 29 27 28 29 27 28 29 6 8 6 8 10 26 10 26 7 22 23 7 22 23 9 16 9 16 1 24 25 1 24 25 1 24 25 2 10 2 10 34 35 36 34 35 36 11 13 11 13 4 26 4 26 15 17 15 17 2 18 2 18 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 -49.953 75.9607 -168.307 78.3766 -155.7097 -39.9773 61.2248 -60.3834 -176.0356 -66.9653 171.4264 55.7743 -59.8863 178.6999 61.0371 67.1153 -54.2985 -171.9613 -179.2285 -0.1021 -0.3404 178.7859 0.1042 179.9381 -178.7884 1.0455 22.5891 -158.5091 -103.0962 75.8056 140.0146 -41.0835 173.3067 -67.4516 53.0511 -59.5665 59.6752 -179.8221 57.9393 177.181 -62.3163 -4.4855 178.5925 176.6362 -0.2857 -178.5026 1.9571 0.4058 -179.1345 13.5174 135.6755 -108.6433 -169.524 -47.366 68.3152 -0.0617 178.3185 -176.9993 1.3808 -42.0311 78.7034 -164.0963 -165.3592 -44.6247 72.5756 79.6433 -159.6222 -42.4218 179.3082 0.2965 0.8847 -178.1269 154.2105 -85.4421 34.3929 -27.4533 92.8941 -147.271 -179.3735 0.0596 -0.182 179.2511 -0.1766 179.36 -179.4218 0.1148 0.003 -179.9791 179.3099 -0.6722 -0.0648 -179.9141 179.9204 0.0712 179.9031 -0.0514 -0.0773 179.9682 -179.8448 0.1605 -0.0308 179.9745 0.0468 -179.9582 180.0015 -0.0035 -0.0016 -179.9862 179.9931 0.0085 -0.0067 179.978 179.9983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.2059999999999 AuxInfo=1/0/N:16,12,14,19,20,17,18,6,7,11,8,3,5,13,4,10,15,9,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40NNCC3C3CCC3C3C3C3CC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s5;s2s8;s9;s4s10;s3;s10;s1;s2s13;s8;s13;s15;s17;s18s19;s3;s6;s6;s7;s7;s11;s12;s12;s12;s2;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.540954 0.000000 1.499005 5.699221 0.000000 2.541088 4.179981 1.523720 0.000000 2.921389 3.770396 2.565584 1.417267 0.000000 2.542081 5.051173 2.976674 2.537672 1.505281 0.000000 1.488663 6.311583 2.458099 2.870538 2.551403 1.538215 0.000000 4.319270 2.553491 3.859801 2.457265 1.407000 2.503955 3.841610 0.000000 5.128806 1.417565 4.304429 2.781089 2.402813 3.780611 4.948162 1.406321 0.000000 4.930350 2.317336 3.783780 2.406878 2.810655 4.315223 5.133317 2.484015 1.435056 0.000000 3.789783 3.627081 2.496487 1.396798 2.451134 3.826376 4.262694 2.863135 2.442414 1.393071 0.000000 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9.505858 10.503304 7.091451 5.700755 5.350423 6.549845 9.515262 3.923964 10.505378 3.411789 7.761282 3.449752 2.171034 2.181439 1.095907 9.059356 9.817661 9.789317 10.661652 11.501272 6.680305 8.854011 9.704260 10.505048 5.056389 9.784556 11.490834 10.660898 7.261134 8.085689 8.731473 4.352313 2.509785 2.499080 0.000000 0.7545716 0.1986876 0.1680226 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= 234 234 234 235 235 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11498 LenP2D= 37163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.35D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 235 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.990421686332 -806.095469408832 -0.105047722500 -806.273851596764 -0.178382187931 -805.836122443927 0.437729152836 -806.285334706775 -0.449212262848 -806.334913181832 -0.049578475056 -806.335282834059 -0.000369652228 -806.335322376001 -0.000039541942 -806.335324501450 -0.000002125449 -806.335306598531 0.000017902919 -806.335307033090 -0.000000434560 -806.335306914400 0.000000118690 -806.335307364048 -0.000000449648 -806.335307368614 -0.000000004566 -806.335307368939 -0.000000000325 -806.335307368973 -0.000000000034 -806.335307368997 -0.000000000024 -806.335307369 17 8.027321644992e+02 -4.873156225269e+03 1.764026497257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34529178e-01 1.08424710e+00 2.15622689e-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 7 7 6 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 -0.002293942 0.003009369 0.012098208 0.007744449 -0.025246111 -0.001404279 0.010478222 -0.005699165 0.000362423 0.006219916 -0.007164910 0.004435926 0.002754839 -0.001097161 -0.002001638 0.006720877 0.008118293 0.001922105 0.007165608 -0.005040919 -0.008665038 -0.011906057 -0.000925003 -0.001500952 -0.005897992 -0.001400414 0.000006796 -0.011296386 0.008438867 0.000671367 -0.002492288 -0.002277505 0.000003960 0.002266442 -0.004992371 -0.003273912 0.005384726 0.015327530 0.000229904 0.005820737 -0.005359285 -0.008251789 0.007605244 0.005275170 -0.000638494 0.003158433 0.008769848 -0.000757268 0.003977164 -0.007373676 -0.000504512 0.005872445 0.007762534 -0.000169131 -0.007037061 -0.008897138 0.000259796 -0.012766751 -0.003781656 0.000825432 0.002644858 0.007716955 -0.005614948 0.002268263 -0.001471277 0.001106020 0.001065103 0.000749812 -0.000402117 -0.000688405 0.001230992 0.004214093 -0.002175627 -0.002004832 -0.000090927 0.001450227 -0.005863869 0.000333240 -0.006030741 -0.003306654 -0.001965381 -0.001351070 0.004897285 -0.003190835 0.003954406 -0.002809241 0.001809164 -0.003856290 0.014724080 0.000928034 -0.006739607 0.003932801 0.004347055 0.002439455 0.002136307 -0.000244331 -0.001045817 -0.001884284 0.001022079 -0.005603444 0.001906391 -0.001165890 0.001103817 0.004132775 0.004464191 0.001145081 0.001599566 0.000189333 0.001640594 -0.005297001 -0.000245187 -0.004401887 0.006647675 0.000484811 -0.003036425 -0.004554269 0.000089347 -0.004261114 0.000070493 0.000283346 0.025246111 0.005554416 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.341345844699 -806.341358873144 -0.000013028445 -806.341358752005 0.000000121139 -806.341358969893 -0.000000217888 -806.341358975222 -0.000000005329 -806.341358977410 -0.000000002187 -806.341358977722 -0.000000000312 -806.341358977711 0.000000000011 -806.341358977704 0.000000000007 -806.341358978 9 8.021195341682e+02 -4.849993939453e+03 1.752807155099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.035087 -13.978621 -9.939170 -9.934436 -9.922464 -9.912543 -9.909959 -9.906455 -9.902997 -9.902648 -9.902629 -9.900543 -9.899969 -9.899874 -9.899580 -9.896116 -9.894588 -9.894477 -9.893348 -9.873592 -0.892542 -0.835947 -0.768646 -0.760900 -0.718353 -0.699836 -0.685773 -0.665215 -0.657812 -0.637616 -0.619952 -0.594861 -0.579940 -0.554088 -0.545318 -0.530485 -0.507244 -0.485915 -0.478931 -0.444287 -0.441076 -0.432958 -0.412295 -0.404419 -0.392255 -0.388202 -0.383164 -0.381676 -0.374730 -0.372493 -0.365129 -0.361585 -0.356050 -0.347572 -0.339195 -0.333897 -0.327643 -0.320316 -0.310729 -0.304915 -0.299466 -0.297901 -0.296137 -0.282650 -0.277869 -0.274497 -0.236674 -0.215754 -0.184173 -0.172422 -0.151748 -0.052219 -0.023895 -0.002792 0.008935 0.046631 0.078719 0.093630 0.096122 0.100848 0.104160 0.106836 0.109434 0.117859 0.125614 0.126926 0.131350 0.133471 0.139192 0.142587 0.145323 0.153199 0.155322 0.163843 0.169610 0.173444 0.176165 0.180541 0.191635 0.192679 0.198462 0.202212 0.208860 0.212894 0.215181 0.224700 0.232086 0.233908 0.237772 0.246069 0.251840 0.265649 0.269416 0.275815 0.278264 0.280265 0.287011 0.290155 0.295123 0.299520 0.309252 0.318754 0.324010 0.330184 0.337305 0.346547 0.352895 0.358991 0.360772 0.365049 0.370528 0.376340 0.379689 0.384985 0.389358 0.393412 0.399743 0.402833 0.411359 0.414756 0.420542 0.424766 0.428513 0.432460 0.447205 0.452037 0.456749 0.468094 0.477633 0.481935 0.486030 0.500811 0.506753 0.514581 0.526859 0.542854 0.554532 0.576030 0.590977 0.598081 0.606132 0.615005 0.621159 0.627513 0.630876 0.637737 0.647536 0.672959 0.699663 0.704150 0.735784 0.755166 0.766394 0.795457 0.814222 0.842223 0.853590 0.869330 0.876173 0.894390 0.903451 0.906665 0.917725 0.938151 0.956079 0.967191 0.986524 0.993306 1.002890 1.029976 1.033324 1.050490 1.063258 1.080674 1.089840 1.096260 1.115973 1.120438 1.122565 1.130582 1.140784 1.153112 1.166961 1.181696 1.195249 1.199043 1.211866 1.224028 1.240211 1.264356 1.281839 1.303878 1.325934 1.349849 1.377820 1.443471 1.474587 1.496384 1.511011 1.532909 22.300449 22.465314 22.541660 22.563682 22.583466 22.596136 22.617069 22.622347 22.643087 22.648083 22.670997 22.684512 22.697084 22.715449 22.757512 22.783312 22.813918 22.864989 31.532008 31.552055 22.045063 22.049297 15.953814 15.952770 15.958457 15.957833 15.954396 15.954789 15.954981 15.957603 15.952272 15.956592 15.951369 15.955170 15.955878 15.953686 15.956375 15.956243 15.953336 15.956181 1.797812 1.668720 1.530509 1.582909 1.495062 1.570277 1.495782 1.583813 1.605402 1.573314 1.515623 1.462596 1.406403 1.503615 1.554572 1.548692 1.442313 1.528817 1.294448 1.317854 1.236349 1.282145 1.245013 1.174518 1.112298 1.353674 1.226885 1.229162 1.247686 1.144977 1.036572 1.257588 1.321323 1.130512 1.155418 1.134511 1.318571 1.284021 1.291360 1.330863 1.413462 1.060411 1.389830 1.373757 1.404258 1.303655 1.132112 1.200837 1.266315 1.450749 1.786300 1.390865 1.499452 1.603740 1.522641 1.286689 1.079915 1.284234 1.434869 1.235483 1.241825 1.229031 1.295438 1.227899 1.150449 1.168641 1.295771 1.410589 1.293810 1.268578 1.198438 1.384975 1.093897 1.417271 0.996505 1.034615 1.156086 1.234914 1.362955 1.286579 1.471237 0.973199 1.334731 1.539181 1.530717 1.356077 1.367369 1.437621 1.287140 1.302783 1.634648 1.578497 1.346145 1.692190 1.254746 1.386503 1.524331 1.564542 1.554246 1.580715 1.518119 1.829059 1.553119 1.382503 1.733146 1.687904 1.711317 2.233986 1.805246 1.697713 2.038265 2.231887 1.736268 2.095984 1.752515 1.794597 1.964022 1.594482 2.019049 2.159303 2.237786 1.825042 2.043406 1.983797 2.225718 2.096233 2.161999 2.202297 1.964114 2.011656 2.047182 2.023146 1.816318 1.746137 2.023081 2.112063 1.923721 1.770611 2.145462 2.053934 2.030281 2.668033 2.050291 1.961958 2.194293 2.806899 2.445110 2.474365 2.765164 2.722591 2.504420 2.435859 2.429191 2.320987 2.403577 2.878153 2.714211 2.485503 2.550175 2.943489 2.883657 2.822664 2.668293 2.719085 2.917524 2.882657 2.966764 2.976183 2.867120 2.733825 2.641178 2.838151 2.845366 2.734088 2.758831 2.722708 2.660183 2.674550 2.743553 2.670803 2.692905 2.573385 2.817121 2.895066 2.701581 2.698971 2.727065 2.920328 2.928679 2.757295 2.841242 3.032392 2.944964 2.870231 2.877352 2.949117 2.974271 3.655440 3.854664 3.495192 57.411461 57.410202 57.399592 57.408241 57.405687 57.407529 57.411016 57.404525 57.398332 57.402595 57.385162 57.395813 57.399393 57.399116 57.394809 57.395215 57.394409 57.388762 80.071480 80.071683 8.021195341682D+02 PT2279.700S 2018-02-16T01:44:48.000+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 N N C 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 -0.071048 -0.484137 -0.253189 0.371464 0.186482 -0.527442 -0.488688 0.253782 -0.008220 0.209830 -0.695189 -0.739965 0.178170 -0.653579 0.216839 -0.826200 -0.403383 -0.393610 -0.262486 -0.216469 0.213923 0.211802 0.230147 0.224816 0.219723 0.251122 0.222152 0.221242 0.241661 0.296654 0.213368 0.222351 0.225908 0.211775 0.245579 0.230387 0.237394 0.238118 0.224760 0.224157 0.00000 -9.91254 -9.90996 -9.90646 -9.90300 -9.90265 -9.90263 -9.90054 -9.89997 -9.89987 -9.89958 -9.89612 -9.89459 -9.89448 -9.89335 -9.87359 -0.89254 -0.83595 -0.76865 -0.76090 -0.71835 -0.69984 -0.68577 -0.66522 -0.65781 -0.63762 -0.61995 -0.59486 -0.57994 -0.55409 -0.54532 -0.53048 -0.50724 -0.48592 -0.47893 -0.44429 -0.44108 -0.43296 -0.41229 -0.40442 -0.39226 -0.38820 -0.38316 -0.38168 -0.37473 -0.37249 -0.36513 -0.36158 -0.35605 -0.34757 -0.33920 -0.33390 -0.32764 -0.32032 -0.31073 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15941 0.83087 0.83279 0.74026 1.08120 0.99665 0.92906 0.26522 0.17586 0.05828 1.15908 0.83117 0.81792 0.74563 0.96443 0.98724 1.17855 0.14863 0.17623 0.47481 1.17436 0.81398 0.72392 0.66321 0.80931 0.88419 0.89692 0.08066 0.11336 0.08238 1.17435 0.81378 0.74679 0.44782 0.90740 0.90038 0.78330 -0.08840 -0.25251 0.22145 1.17437 0.81379 0.74471 0.48255 0.89437 0.90609 0.77931 -0.07444 -0.12745 0.21613 1.17423 0.81417 0.71923 0.65181 0.86769 0.89737 0.91594 0.08980 0.18321 0.21690 1.17432 0.81415 0.72726 0.65856 0.90588 0.80708 0.91792 0.19116 0.08112 0.20489 1.17430 0.81387 0.74185 0.42262 0.90897 0.88807 0.80960 -0.11848 -0.09462 0.22535 1.17432 0.81376 0.75492 0.38388 0.85325 0.91470 0.82508 -0.01242 0.06711 0.21349 1.17426 0.81375 0.74610 0.45023 0.92014 0.90169 0.81686 -0.10073 -0.14272 0.22147 1.17431 0.81392 0.74172 0.59643 0.91794 0.93567 0.78073 0.20399 0.25080 0.26016 1.17427 0.81424 0.72674 0.69486 0.92657 0.91157 0.86394 0.23086 0.23964 0.13966 1.17428 0.81381 0.74737 0.44561 0.90275 0.91480 0.81383 -0.12075 -0.09740 0.22921 1.17429 0.81432 0.73327 0.68912 0.93695 0.94350 0.79601 0.22088 0.23818 0.09640 1.17435 0.81387 0.76089 0.32243 0.91938 0.85257 0.81456 -0.10412 0.02613 0.20437 1.17418 0.81429 0.72082 0.72934 0.93035 0.87854 0.92367 0.23800 0.16703 0.24217 1.17437 0.81404 0.74934 0.55674 0.92024 0.93160 0.76299 0.08693 0.15590 0.24537 1.17431 0.81414 0.74352 0.54050 0.90348 0.93205 0.80035 0.06879 0.14032 0.26415 1.17439 0.81416 0.75062 0.52669 0.91079 0.92209 0.77683 0.02644 0.09706 0.25922 1.17442 0.81416 0.75467 0.53296 0.93354 0.90459 0.76106 0.13108 -0.04020 0.25151 0.51790 0.26486 0.51251 0.27484 0.51243 0.25920 0.51740 0.25742 0.51633 0.26334 0.51678 0.23993 0.51126 0.26902 0.51232 0.26990 0.50967 0.25567 0.49425 0.20488 0.51130 0.28217 0.51354 0.26632 0.51353 0.26303 0.51322 0.28054 0.50688 0.25041 0.51062 0.25732 0.51627 0.25148 0.51535 0.25451 0.51618 0.26297 0.51617 0.26308 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 N N C 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 -0.069614 -0.483679 -0.242296 0.345645 0.190574 -0.530345 -0.482340 0.228482 0.011908 0.198949 -0.675677 -0.722347 0.176489 -0.642911 0.215565 -0.818385 -0.397510 -0.381616 -0.258299 -0.217790 0.217238 0.212647 0.228373 0.225186 0.220322 0.243296 0.219714 0.217784 0.234659 0.300870 0.206528 0.220138 0.223432 0.206239 0.242706 0.232065 0.232249 0.230147 0.220850 0.220754 0.00000 -7.85895013e-02 1.05977336e+00 2.17972609e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1998 2.6937 0.5540 2.7573 -116.6614 -103.8487 -123.4787 0.6312 1.2011 0.0946 -1.9985 10.8142 -8.8158 0.6312 1.2011 0.0946 -123.4907 31.6342 -6.0042 -42.2964 45.9596 16.0031 4.0887 11.6618 1.9292 -5.8120 -6612.9951 -1613.2053 -478.8245 64.6814 150.2664 -79.1060 -46.8664 139.8519 -45.8138 -1328.8570 -1248.0986 -376.0103 -31.2472 41.0434 -36.6479 0 -806.341359 3.005E-9 2.84E-5 -1.4858086,8.0401155,-6.5543069,0.4692907,0.8930117,0.0703216 C01 [X(C18H20N2)] -0.0785895 1.0597734 0.2179726 @ 0.000002593 0.000013381 -0.000024584 -0.000030849 -0.000004049 -0.000013731 0.000027991 -0.000066659 0.000033107 0.000035644 0.000108363 -0.000017426 0.000056668 -0.000069824 -0.000006108 -0.000045028 -0.000048699 -0.000018269 -0.000024565 -0.000023722 0.000059251 -0.000060083 0.000038880 -0.000012596 0.000002863 0.000006996 0.000009197 0.000046757 0.000054868 -0.000007958 -0.000013326 -0.000076338 -0.000008932 -0.000090273 0.000011187 0.000039585 -0.000014558 -0.000006104 -0.000006152 -0.000034725 0.000003451 -0.000007600 0.000018748 -0.000025822 0.000002024 -0.000030955 -0.000085758 0.000035552 0.000013566 0.000004294 -0.000006567 -0.000019357 0.000013955 0.000002303 -0.000020910 -0.000009024 -0.000003869 0.000016271 0.000012012 -0.000003465 -0.000010021 0.000040980 0.000001942 -0.000004366 0.000014476 0.000028977 0.000031932 0.000011993 0.000016891 0.000013939 -0.000000332 -0.000011818 0.000016221 0.000004586 -0.000020303 -0.000028941 0.000000544 -0.000012446 0.000021644 -0.000017837 -0.000025523 0.000011294 0.000038749 -0.000014279 0.000024665 -0.000017887 -0.000008499 0.000005408 0.000028127 0.000008074 -0.000003266 -0.000003492 -0.000001505 0.000015046 -0.000012527 0.000007445 0.000014854 -0.000016109 0.000001093 -0.000006302 0.000006083 0.000012954 0.000035992 0.000020938 0.000011570 0.000018049 0.000029567 -0.000020660 0.000014095 -0.000006780 -0.000006457 0.000006085 0.000020707 0.000001599 -0.000003272 0.000004204 -0.000008555 -0.000009526 0.000002620 -0.000004264 244.2059999999999 AuxInfo=1/0/N:16,12,14,19,20,17,18,6,7,11,8,3,5,13,4,10,15,9,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40NNCC3C3CCC3C3C3C3CC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s5;s2s8;s9;s4s10;s3;s10;s1;s2s13;s8;s13;s15;s17;s18s19;s3;s6;s6;s7;s7;s11;s12;s12;s12;s2;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000252467 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:16,12,14,19,20,17,18,6,7,11,8,3,5,13,4,10,15,9,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40NNCC3C3CCC3C3C3C3CC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s5;s2s8;s9;s4s10;s3;s10;s1;s2s13;s8;s13;s15;s17;s18s19;s3;s6;s6;s7;s7;s11;s12;s12;s12;s2;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-665.inp" -scrdir="/scratch/" chk=000252467-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 000252467 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 14 14 12 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 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 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 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| 0.000208 0.000048 0.165976 0.027350 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.908294e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1488.7258662962 240 560 240 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 40 40 40 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 0 244.2059999999999 AuxInfo=1/0/N:16,12,14,19,20,17,18,6,7,11,8,3,5,13,4,10,15,9,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40NNCC3C3CCC3C3C3C3CC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s5;s2s8;s9;s4s10;s3;s10;s1;s2s13;s8;s13;s15;s17;s18s19;s3;s6;s6;s7;s7;s11;s12;s12;s12;s2;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.547557 0.000000 1.490501 5.737034 0.000000 2.536175 4.197592 1.543433 0.000000 2.925270 3.784311 2.595016 1.436037 0.000000 2.540614 5.094782 2.998140 2.567826 1.529680 0.000000 1.482099 6.352396 2.446055 2.882999 2.575145 1.553338 0.000000 4.339802 2.548860 3.906168 2.486628 1.426715 2.553196 3.893351 0.000000 5.144074 1.410175 4.348723 2.805653 2.425652 3.832154 4.994683 1.413995 0.000000 4.958537 2.303943 3.843682 2.443990 2.847098 4.375517 5.184931 2.502051 1.434901 0.000000 3.801363 3.625644 2.538634 1.411476 2.472510 3.867461 4.290698 2.879081 2.446930 1.409664 0.000000 2.503787 6.426365 1.551000 2.553685 3.537228 3.886605 3.103835 4.748155 5.098970 4.499858 3.233641 0.000000 6.365840 2.305591 5.177340 3.868245 4.275744 5.801261 6.643266 3.687606 2.329064 1.459225 2.642345 5.711946 0.000000 1.480249 6.843278 2.477610 3.206528 3.490140 3.097437 2.474260 4.742009 5.511441 5.358619 4.305395 3.797953 6.695907 0.000000 7.183061 1.404986 6.156016 4.695750 4.681093 6.126863 7.220365 3.680004 2.299538 2.327387 3.724809 6.748255 1.439190 7.469908 0.000000 5.305143 3.070675 5.180128 3.897728 2.585264 2.997950 4.527981 1.519809 2.542303 3.883154 4.398042 5.999133 4.849544 5.608383 4.440944 0.000000 7.199318 3.634280 5.886088 4.804136 5.477429 7.001183 7.672766 5.053493 3.730072 2.644523 3.422277 6.279169 1.414451 7.508836 2.461940 6.260701 0.000000 8.580344 2.548487 7.522265 6.087686 6.083686 7.511047 8.629161 5.022168 3.680207 3.678612 5.040858 8.063317 2.492685 8.828837 1.410644 5.598357 2.878273 0.000000 8.583028 4.191194 7.289033 6.156159 6.703460 8.230789 9.002083 6.088070 4.690469 3.861755 4.800139 7.661108 2.436602 8.851249 2.804705 7.119782 1.411713 2.471218 0.000000 9.186593 3.770672 7.995927 6.691148 6.954006 8.447047 9.417642 6.071890 4.667399 4.256469 5.457343 8.444097 2.828203 9.431734 2.414899 6.838301 2.464662 1.412539 1.423300 0.000000 2.092138 6.131442 1.108670 2.159130 3.392176 3.908880 3.369531 4.585043 4.807271 4.058419 2.684262 2.152296 5.240035 2.536092 6.360885 5.930533 5.741338 7.665831 7.144678 7.985292 0.000000 3.457909 5.266319 3.884368 3.380021 2.182671 1.108208 2.176210 2.782962 4.145879 4.905101 4.584429 4.483783 6.269355 4.135952 6.417899 2.779281 7.536279 7.756483 8.696955 8.789055 4.880867 0.000000 2.962867 5.340094 3.639073 3.204202 2.159859 1.110340 2.191872 2.894555 4.179070 4.823351 4.416488 4.762783 6.195008 2.978733 6.423700 3.058787 7.416951 7.770925 8.602031 8.752124 4.359179 1.768273 0.000000 2.103941 6.600223 2.668980 3.173452 2.978368 2.186298 1.105302 4.231090 5.262288 5.400291 4.494654 2.728756 6.826831 3.402632 7.428660 4.883391 7.815831 8.822591 9.141951 9.581391 3.702422 2.409232 3.080495 0.000000 2.114504 7.243065 3.397873 3.931185 3.505917 2.192491 1.105977 4.724710 5.923410 6.207653 5.340447 4.029185 7.666120 2.684988 8.183790 5.116043 8.717448 9.587130 10.038971 10.420756 4.189574 2.596434 2.423659 1.776921 0.000000 4.126706 4.484544 2.716639 2.173620 3.463595 4.739617 4.890073 3.976275 3.450096 2.180671 1.097303 3.189097 2.982505 4.609098 4.296134 5.495164 3.300893 5.475075 4.710458 5.620875 2.494125 5.512056 5.292448 5.036371 5.925552 0.000000 3.458203 6.243494 2.196025 2.803689 3.972084 4.648734 4.099311 4.976944 5.025019 4.189103 2.973834 1.104668 5.204438 4.608670 6.349817 6.339225 5.580405 7.579806 6.931589 7.811554 2.476181 5.224188 5.530856 3.726511 5.080780 2.669324 0.000000 2.844646 6.350643 2.211951 2.823882 3.415139 3.598111 2.885079 4.551169 5.054450 4.701765 3.639612 1.104454 5.947681 4.283366 6.817666 5.638152 6.655858 8.138777 7.991337 8.640836 3.091450 3.937478 4.612569 2.177935 3.804386 3.839024 1.778377 0.000000 2.699425 7.503968 2.184757 3.506394 4.462366 4.567483 3.468268 5.752844 6.161669 5.533920 4.209640 1.103806 6.721997 3.924035 7.807496 6.954310 7.197326 9.114362 8.584495 9.439828 2.492619 5.177525 5.365605 3.076813 4.179741 4.019549 1.799296 1.794048 0.000000 7.153902 1.016461 6.486386 4.945886 4.285361 5.410616 6.792839 2.900992 2.163801 3.284368 4.547768 7.195778 3.284935 7.413977 2.155905 2.890734 4.555356 2.900731 4.936862 4.271067 6.954059 5.426673 5.561974 7.055358 7.600250 5.458590 7.092723 7.022732 8.272932 0.000000 2.194990 6.080622 2.812801 2.984915 3.068861 2.893248 2.867097 4.104010 4.831067 4.799028 3.961998 4.311568 6.087330 1.116739 6.741755 4.920118 6.975026 8.069392 8.254413 8.730879 2.864125 3.971845 2.529084 3.881087 3.179985 4.414346 4.989857 4.752586 4.667327 6.605923 0.000000 2.117533 7.650732 3.423192 4.162088 4.194814 3.422758 2.679308 5.412511 6.340098 6.339573 5.345919 4.581553 7.700237 1.105450 8.385556 6.051367 8.569287 9.748639 9.898292 10.421235 3.575967 4.323787 3.115889 3.643770 2.413534 5.699695 5.498223 4.931749 4.570803 8.128804 1.799189 0.000000 2.118916 7.379972 2.734090 3.667665 4.275633 4.117985 3.414711 5.503214 6.070677 5.680111 4.522574 3.965386 6.912060 1.105100 7.831519 6.506079 7.541232 9.146299 8.887426 9.601180 2.334696 5.175020 4.042972 4.202369 3.654752 4.572471 4.645038 4.679515 3.920194 8.038987 1.793737 1.786647 0.000000 6.298268 2.724537 6.027317 4.651254 3.465288 4.031104 5.525588 2.186553 2.699449 4.121783 4.907352 6.720703 4.811977 6.660117 4.117652 1.105806 6.213140 5.097545 6.893056 6.421278 6.763984 3.700655 4.161882 5.764112 6.149567 5.986391 6.933634 6.308611 7.730053 2.251694 5.959171 7.143547 7.521003 0.000000 5.563111 3.516581 5.602470 4.381971 3.096194 3.319239 4.863004 2.186452 3.104938 4.399266 4.900831 6.625147 5.312715 5.578976 4.855501 1.108335 6.701887 5.944175 7.520288 7.195174 6.244352 3.257746 2.989014 5.419287 5.303291 5.973768 7.024251 6.374684 7.522463 3.245987 4.754867 5.928251 6.474135 1.784465 0.000000 5.186340 4.052726 5.263900 4.193615 2.786471 2.689382 4.146567 2.187003 3.409957 4.646685 4.943194 5.945967 5.724386 5.628002 5.403517 1.103130 7.120356 6.574543 8.038132 7.801625 6.146357 2.094481 2.852194 4.394166 4.607729 6.023087 6.418003 5.427659 6.831395 3.868264 5.098720 5.927925 6.617765 1.773280 1.776482 0.000000 6.931311 4.491795 5.547197 4.713726 5.640324 7.121359 7.580421 5.488411 4.299608 2.986435 3.305553 5.844850 2.186209 7.258327 3.463140 6.831468 1.095834 3.974064 2.180348 3.457576 5.253999 7.748433 7.581932 7.696587 8.630427 2.836981 5.057269 6.358911 6.662153 5.465062 6.847091 8.351240 7.153538 6.919259 7.283602 7.619007 0.000000 9.293783 2.886451 8.328928 6.841543 6.641982 7.980730 9.212246 5.434048 4.220050 4.518296 5.918488 8.898991 3.491391 9.519238 2.193734 5.726252 3.973954 1.095700 3.465395 2.185959 8.544822 8.118575 8.179146 9.417138 10.122099 6.452513 8.478674 8.890025 9.970785 2.848587 8.708233 10.379493 9.914733 5.060762 6.010656 6.695658 5.069723 0.000000 9.319850 5.285686 7.976221 6.968448 7.640019 9.166343 9.842382 7.115389 5.733509 4.795475 5.573102 8.270062 3.431360 9.577089 3.899942 8.193302 2.175222 3.454016 1.095402 2.180853 7.728819 9.672239 9.552475 9.960818 10.888359 5.301627 7.457225 8.671816 9.125871 6.027204 9.028845 10.647692 9.511917 7.984231 8.589066 9.100016 2.509278 4.357997 0.000000 10.280950 4.697203 9.088306 7.786700 8.023953 9.505858 10.503304 7.091450 5.700754 5.350422 6.549845 9.515262 3.923963 10.505378 3.411789 7.761282 3.449752 2.171033 2.181439 1.095907 9.059356 9.817661 9.789317 10.661652 11.501271 6.680304 8.854011 9.704259 10.505048 5.056389 9.784556 11.490833 10.660897 7.261134 8.085689 8.731473 4.352313 2.509785 2.499080 0.000000 C18H20N2 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 0 244.2059999999999 AuxInfo=1/0/N:16,12,14,19,20,17,18,6,7,11,8,3,5,13,4,10,15,9,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40NNCC3C3CCC3C3C3C3CC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s5;s2s8;s9;s4s10;s3;s10;s1;s2s13;s8;s13;s15;s17;s18s19;s3;s6;s6;s7;s7;s11;s12;s12;s12;s2;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7545715 0.1986876 0.1680226 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= 12880 NPrTT= 65460 LenC2= 11498 LenP2D= 37163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.35D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -806.016799786121 -806.117719782818 -0.100919996697 -806.285997413333 -0.168277630515 -805.882670125832 0.403327287500 -806.294525168777 -0.411855042945 -806.340915964847 -0.046390796069 -806.341169634946 -0.000253670099 -806.341208158311 -0.000038523365 -806.341209239899 -0.000001081588 -806.341364764977 -0.000155525078 -806.341372362112 -0.000007597135 -806.341369925043 0.000002437069 -806.341372736026 -0.000002810983 -806.341372816299 -0.000000080273 -806.341372816561 -0.000000000262 -806.341372816583 -0.000000000022 -806.341372816629 -0.000000000046 -806.341372817 17 8.021194834402e+02 -4.849993835011e+03 1.752807112458e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652540 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= 800000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 7.15D+02 1.85D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.19D+02 1.81D+00. 120 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 4.93D-01 5.27D-02. 120 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.99D-04 1.08D-03. 69 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.28D-08 1.11D-05. 8 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.43D-12 9.68D-08. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.00D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 559 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.585 15.488 212.375 -4.401 -1.902 117.007 566.610 30.944 440.483 -12.228 -11.335 189.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5058.100S 2018-02-16T02:06:03.000+01:00 -14.03509 -13.97862 -9.93917 -9.93444 -9.92247 -9.91254 -9.90995 -9.90646 -9.90300 -9.90264 -9.90263 -9.90055 -9.89997 -9.89987 -9.89958 -9.89613 -9.89458 -9.89448 -9.89335 -9.87359 -0.89254 -0.83594 -0.76865 -0.76090 -0.71835 -0.69984 -0.68577 -0.66521 -0.65781 -0.63762 -0.61995 -0.59486 -0.57994 -0.55409 -0.54532 -0.53049 -0.50725 -0.48592 -0.47893 -0.44429 -0.44108 -0.43296 -0.41229 -0.40442 -0.39226 -0.38820 -0.38316 -0.38168 -0.37473 -0.37249 -0.36513 -0.36158 -0.35605 -0.34757 -0.33919 -0.33389 -0.32764 -0.32032 -0.31073 -0.30491 -0.29947 -0.29790 -0.29614 -0.28265 -0.27787 -0.27450 -0.23668 -0.21575 -0.18418 -0.17242 -0.15175 -0.05222 -0.02390 -0.00280 0.00894 0.04663 0.07871 0.09363 0.09612 0.10085 0.10416 0.10683 0.10943 0.11785 0.12562 0.12692 0.13135 0.13347 0.13919 0.14258 0.14532 0.15320 0.15533 0.16385 0.16961 0.17345 0.17616 0.18054 0.19162 0.19267 0.19845 0.20221 0.20886 0.21289 0.21519 0.22469 0.23208 0.23391 0.23776 0.24607 0.25183 0.26566 0.26942 0.27580 0.27829 0.28025 0.28701 0.29016 0.29512 0.29951 0.30924 0.31874 0.32400 0.33017 0.33731 0.34653 0.35291 0.35899 0.36077 0.36505 0.37053 0.37633 0.37968 0.38498 0.38935 0.39341 0.39972 0.40282 0.41135 0.41473 0.42054 0.42477 0.42851 0.43245 0.44722 0.45204 0.45673 0.46809 0.47762 0.48193 0.48602 0.50080 0.50678 0.51457 0.52687 0.54286 0.55452 0.57605 0.59096 0.59806 0.60612 0.61500 0.62115 0.62755 0.63087 0.63773 0.64754 0.67294 0.69966 0.70414 0.73580 0.75518 0.76638 0.79545 0.81423 0.84223 0.85358 0.86933 0.87617 0.89439 0.90346 0.90665 0.91774 0.93815 0.95607 0.96719 0.98652 0.99330 1.00292 1.03001 1.03332 1.05048 1.06325 1.08065 1.08985 1.09625 1.11597 1.12044 1.12258 1.13059 1.14079 1.15311 1.16696 1.18169 1.19525 1.19905 1.21188 1.22403 1.24021 1.26434 1.28185 1.30388 1.32593 1.34983 1.37782 1.44346 1.47459 1.49636 1.51099 1.53290 22.30045 22.46531 22.54166 22.56368 22.58347 22.59613 22.61707 22.62234 22.64309 22.64808 22.67099 22.68451 22.69708 22.71545 22.75751 22.78331 22.81392 22.86499 31.53200 31.55206 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 N N C 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 -0.069428 -0.483603 -0.242580 0.345571 0.190726 -0.530151 -0.482687 0.228570 0.011939 0.198921 -0.675785 -0.722236 0.176507 -0.642907 0.215463 -0.818407 -0.397494 -0.381590 -0.258309 -0.217825 0.217307 0.212591 0.228343 0.225253 0.220381 0.243318 0.219690 0.217792 0.234646 0.300871 0.206517 0.220145 0.223430 0.206238 0.242707 0.232065 0.232253 0.230145 0.220856 0.220758 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C C C C C C C C C C C C C -0.069428 -0.182732 -0.025272 0.345571 0.190726 -0.089218 -0.037054 0.228570 0.011939 0.198921 -0.432468 -0.050109 0.176507 0.007186 0.215463 -0.137396 -0.165241 -0.151446 -0.037452 0.002933 0.00000 -6.28365540e-02 1.07445076e+00 1.36394246e-01 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