Gaussian 09 GINC-KIMIK2063 CBGUSER 000278483 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.15129999999988 0 1 AuxInfo=1/0/N:10,11,17,14,15,12,13,7,5,8,6,9,16,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:37OO1NNCC3C3C3C3CCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s7;s1s6;s5;s5;s8;s9s12;s3;s3;s1s2s4;s4;s5;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27275.inp" -scrdir="/scratch/" chk=000278483.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278483 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 17 17 17 9 16 16 8 14 15 16 17 34 6 10 11 18 7 9 8 19 12 13 20 21 22 23 24 25 13 26 27 28 29 30 31 32 33 35 36 37 1.4113 1.4004 1.2095 1.4286 1.49 1.4901 1.3931 1.4786 1.0184 1.5159 1.5326 1.5331 1.1233 1.3962 1.4064 1.4152 1.0893 1.4157 1.3966 1.0951 1.0953 1.0963 1.1031 1.0934 1.0945 1.3915 1.0873 1.089 1.1012 1.1022 1.1044 1.1045 1.1022 1.1012 1.1024 1.1083 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 14 16 16 17 6 6 6 10 10 11 5 5 7 6 6 8 3 3 7 1 1 6 5 5 5 20 20 21 5 5 5 23 23 24 8 8 13 9 9 12 3 3 3 28 28 29 3 3 3 31 31 32 1 1 2 4 4 4 35 35 36 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 14 15 15 17 34 34 10 11 18 11 18 18 7 9 9 8 19 19 7 12 12 6 13 13 20 21 22 21 22 22 23 24 25 24 25 25 13 26 26 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 4 4 35 36 37 36 37 37 117.417 116.2175 116.2284 111.1904 118.6115 118.9732 116.7725 111.9755 109.0446 108.0603 111.7177 107.6121 108.2898 122.1917 120.4354 117.3631 121.4759 118.5089 120.0135 120.1998 120.3945 119.1094 120.0728 116.9564 122.7927 112.0657 110.8975 111.1564 107.2584 107.5159 107.7376 110.6127 111.4695 111.9068 107.7563 107.0417 107.8468 120.2509 120.7025 119.0453 119.0036 119.9065 121.0896 113.8477 109.4399 109.442 108.5284 108.5697 106.7687 109.5145 109.3704 113.8024 106.8275 108.5057 108.5827 124.924 106.735 128.2914 112.485 110.456 108.9873 107.9955 109.0818 107.7133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 14 14 15 15 8 8 8 15 15 15 8 8 8 14 14 14 17 17 34 34 16 16 16 34 34 34 10 10 11 11 18 18 6 6 6 11 11 11 18 18 18 6 6 6 10 10 10 18 18 18 5 5 9 9 5 5 7 7 6 6 19 19 3 3 7 7 1 1 6 6 8 8 26 26 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 9 9 16 16 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 6 13 2 4 7 12 7 12 28 29 30 28 29 30 31 32 33 31 32 33 1 2 1 2 35 36 37 35 36 37 7 9 7 9 7 9 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 8 19 8 19 1 13 1 13 3 12 3 12 13 26 13 26 12 27 12 27 9 27 9 27 -88.7083 96.0067 11.1601 -166.4586 160.9425 -25.3636 27.1714 -159.1347 -63.2826 175.0857 58.4041 72.7113 -48.9205 -165.602 -57.0531 -173.8072 64.5731 166.9582 50.2041 -71.4156 -162.8545 19.6333 -10.1641 172.3236 92.719 -28.0285 -146.1771 -60.5648 178.6877 60.5391 44.1113 -137.0604 -80.0433 98.785 162.4557 -18.7159 -67.8751 172.2939 52.4631 54.7733 -65.0577 175.1116 173.5147 53.6836 -66.1471 -56.3259 -176.197 62.9316 179.3675 59.4964 -61.375 61.0299 -58.8413 -179.7126 179.2379 -1.2312 0.3753 179.9063 6.3482 -178.652 -174.7683 0.2315 173.2641 -0.5105 -6.2599 179.9655 -173.7228 5.8657 0.0394 179.6279 174.4555 -5.3282 -0.6903 179.526 0.5394 -179.6796 -179.0559 0.7251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9157 LenP2D= 29539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.61D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00107 0.00329 0.00338 0.00547 0.00599 0.00627 0.00849 0.01432 0.01493 0.01677 0.01796 0.01809 0.01853 0.01957 0.02027 0.02045 0.02097 0.02133 0.02171 0.02714 0.04157 0.04875 0.05442 0.05567 0.05576 0.05608 0.05820 0.06925 0.06941 0.07105 0.07182 0.07233 0.07431 0.07729 0.15410 0.15692 0.15825 0.15947 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16012 0.16027 0.16041 0.16047 0.16121 0.16178 0.16237 0.16306 0.17166 0.18390 0.22023 0.22467 0.23597 0.24090 0.24642 0.24974 0.25015 0.25126 0.25312 0.26844 0.29191 0.29917 0.31098 0.31331 0.32267 0.32596 0.32791 0.32919 0.33224 0.33258 0.33308 0.33416 0.33445 0.33498 0.33532 0.33588 0.33969 0.34110 0.34239 0.34340 0.34348 0.34494 0.34628 0.34813 0.34933 0.35272 0.37348 0.40788 0.41945 0.42577 0.44077 0.44628 0.45061 0.45215 0.46045 0.46797 0.49279 0.52236 0.99827 RFO step: Lambda=-2.16019874D-07. 1 2 3 0.00171764 0.00000415 0.00000000 0.00000381 0.00000066 0.00000066 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 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 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 2.71899 2.69545 2.36920 2.64994 2.77092 2.76997 2.60095 2.76613 1.92783 2.89484 2.93116 2.93511 2.09032 2.67272 2.67543 2.69970 2.06723 2.70508 2.65944 2.09008 2.09029 2.08825 2.08509 2.09102 2.09068 2.65589 2.06545 2.06926 2.09776 2.08172 2.09732 2.09780 2.08190 2.09785 2.09017 2.08181 2.09002 2.06065 2.09324 2.09564 2.09418 2.13235 2.04380 2.10699 1.95617 1.93316 1.87894 1.94099 1.87198 1.87876 2.10217 2.12907 2.05188 2.13987 2.05688 2.08644 2.11530 2.11215 2.05574 2.11769 2.04578 2.11789 1.94522 1.92324 1.94252 1.87655 1.88281 1.89125 1.92549 1.92864 1.93421 1.89802 1.89193 1.88442 2.09627 2.10957 2.07734 2.10468 2.07682 2.10169 1.95464 1.91023 1.95218 1.88207 1.88092 1.88101 1.95311 1.91091 1.95376 1.88104 1.88045 1.88175 2.18693 1.88007 2.21616 1.94469 1.88226 1.94388 1.89616 1.90023 1.89540 -1.39988 1.80577 0.05600 -3.09239 3.13838 -0.00434 0.01398 -3.12873 -1.06155 3.13542 1.05208 2.06286 -0.02336 -2.10669 -1.06029 3.13849 1.05277 2.09851 0.01411 -2.07161 -3.13391 0.00074 0.01792 -3.13061 2.08305 0.00355 -2.07455 -1.06914 3.13454 1.05644 0.96508 -2.18881 -1.21385 1.91545 3.01959 -0.13430 -1.12842 3.07288 0.97431 1.04617 -1.03572 -3.13429 3.09611 1.01423 -1.08434 -0.99617 -3.09568 1.09934 3.09952 1.00000 -1.08816 1.05370 -1.04582 -3.13398 3.13612 -0.00505 0.00629 -3.13488 0.06983 -3.13847 -3.08372 -0.00884 -3.14135 0.00133 -0.00018 -3.14069 3.13599 -0.00099 -0.00668 3.13952 3.08124 -0.05861 0.00372 -3.13614 0.00430 -3.13905 3.14136 -0.00199 -0.00004 -0.00001 -0.00030 0.00006 -0.00004 -0.00005 0.00005 0.00002 0.00000 0.00004 -0.00002 -0.00007 0.00001 -0.00006 0.00004 -0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00004 0.00005 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00006 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00006 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -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 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00005 -0.00016 0.00026 -0.00005 -0.00002 0.00020 0.00008 0.00002 0.00005 -0.00001 -0.00009 -0.00004 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0.00019 0.00024 0.00014 0.00019 0.00015 0.00020 0.00037 0.00022 0.00026 0.00040 0.00024 0.00028 0.00044 0.00029 0.00033 -0.00021 -0.00008 -0.00018 -0.00017 -0.00004 -0.00013 -0.00023 -0.00010 -0.00020 0.00012 0.00031 0.00007 0.00026 0.00000 0.00020 0.00005 0.00025 -0.00057 -0.00036 -0.00076 -0.00055 0.00054 0.00080 0.00033 0.00059 -0.00009 -0.00016 -0.00028 -0.00035 -0.00003 0.00005 -0.00027 -0.00020 -0.00003 0.00001 -0.00010 -0.00014 -0.00005 -0.00008 -0.00004 0.00000 -0.00003 0.00007 -0.00001 -0.00008 0.00003 -0.00004 0.00003 -0.00007 0.00001 -0.00008 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00003 -0.00006 -0.00003 0.00003 0.00000 -0.00006 0.00001 0.00002 -0.00004 -0.00001 -0.00006 0.00007 -0.00004 -0.00010 0.00014 0.00003 -0.00003 -0.00007 -0.00002 -0.00005 0.00015 0.00000 0.00000 0.00000 -0.00006 0.00008 -0.00002 -0.00010 0.00001 0.00010 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00002 -0.00004 0.00002 0.00000 0.00010 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0.00740 0.00732 0.00740 0.00530 0.00522 0.00529 0.00035 0.00024 0.00033 0.00022 0.00023 0.00011 0.00005 -0.00005 -0.00001 0.00004 -0.00007 -0.00002 0.00022 0.00011 0.00016 0.00011 0.00015 0.00010 0.00016 0.00019 0.00015 0.00007 0.00011 0.00007 -0.00008 -0.00003 0.00003 0.00008 0.00024 0.00014 0.00013 0.00003 -0.00054 -0.00010 -0.00059 -0.00015 0.00055 0.00058 0.00011 0.00015 -0.00012 -0.00023 -0.00002 -0.00013 -0.00006 0.00006 -0.00009 0.00002 2.71900 2.69541 2.36894 2.65006 2.77082 2.76988 2.60110 2.76620 1.92782 2.89496 2.93114 2.93494 2.09031 2.67267 2.67543 2.69970 2.06722 2.70510 2.65941 2.09008 2.09030 2.08829 2.08512 2.09106 2.09069 2.65585 2.06544 2.06926 2.09786 2.08175 2.09727 2.09775 2.08193 2.09792 2.09007 2.08182 2.09010 2.06065 2.09313 2.09545 2.09441 2.13230 2.04390 2.10691 1.95610 1.93315 1.87885 1.94106 1.87195 1.87889 2.10222 2.12903 2.05188 2.13980 2.05704 2.08635 2.11518 2.11219 2.05582 2.11753 2.04586 2.11797 1.94528 1.92331 1.94249 1.87657 1.88275 1.89119 1.92561 1.92867 1.93427 1.89792 1.89183 1.88441 2.09623 2.10950 2.07744 2.10463 2.07680 2.10175 1.95491 1.91025 1.95198 1.88207 1.88091 1.88092 1.95302 1.91089 1.95391 1.88092 1.88044 1.88184 2.18711 1.87994 2.21612 1.94426 1.88228 1.94418 1.89642 1.90030 1.89518 -1.40069 1.80506 0.05540 -3.09309 3.13706 -0.00610 0.01663 -3.12654 -1.06214 3.13465 1.05153 2.05831 -0.02809 -2.11120 -1.06128 3.13772 1.05182 2.10149 0.01729 -2.06860 -3.13512 -0.00058 0.01875 -3.12990 2.09046 0.01087 -2.06715 -1.06385 3.13976 1.06173 0.96544 -2.18857 -1.21352 1.91567 3.01981 -0.13419 -1.12836 3.07283 0.97430 1.04621 -1.03578 -3.13431 3.09633 1.01434 -1.08419 -0.99606 -3.09554 1.09944 3.09967 1.00020 -1.08801 1.05377 -1.04571 -3.13392 3.13604 -0.00508 0.00632 -3.13480 0.07007 -3.13833 -3.08359 -0.00881 3.14130 0.00123 -0.00077 -3.14085 3.13654 -0.00040 -0.00657 3.13967 3.08112 -0.05884 0.00370 -3.13627 0.00424 -3.13900 3.14127 -0.00197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000304 0.000030 0.008558 0.001718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.495612e-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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 17 17 17 9 16 16 8 14 15 16 17 34 6 10 11 18 7 9 8 19 12 13 20 21 22 23 24 25 13 26 27 28 29 30 31 32 33 35 36 37 1.4388 1.4264 1.2537 1.4023 1.4663 1.4658 1.3764 1.4638 1.0202 1.5319 1.5511 1.5532 1.1061 1.4143 1.4158 1.4286 1.0939 1.4315 1.4073 1.106 1.1061 1.1051 1.1034 1.1065 1.1063 1.4054 1.093 1.095 1.1101 1.1016 1.1099 1.1101 1.1017 1.1101 1.1061 1.1016 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = -0.0001|-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 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 9 8 8 14 16 16 17 6 6 6 10 10 11 5 5 7 6 6 8 3 3 7 1 1 6 5 5 5 20 20 21 5 5 5 23 23 24 8 8 13 9 9 12 3 3 3 28 28 29 3 3 3 31 31 32 1 1 2 4 4 4 35 35 36 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 14 15 15 17 34 34 10 11 18 11 18 18 7 9 9 8 19 19 7 12 12 6 13 13 20 21 22 21 22 22 23 24 25 24 25 25 13 26 26 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 4 4 35 36 37 36 37 37 118.0668 119.9339 120.0711 119.9877 122.1745 117.1011 120.7218 112.0804 110.7616 107.6555 111.2108 107.2563 107.6449 120.4455 121.9869 117.564 122.6056 117.8504 119.544 121.1976 121.0173 117.7851 121.3344 117.2147 121.3463 111.4526 110.1934 111.2984 107.5184 107.8771 108.3604 110.3224 110.5031 110.8219 108.7486 108.3997 107.9691 120.1074 120.8692 119.0229 120.5892 118.993 120.4178 111.9928 109.4482 111.8515 107.8347 107.7685 107.7739 111.9049 109.487 111.9424 107.7755 107.7417 107.8166 125.3018 107.7202 126.9767 111.4225 107.8453 111.3763 108.6422 108.8752 108.5986 -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 = -0.0001|-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|-DE/DX = 0.0001|-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 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 16 16 9 9 14 14 15 15 8 8 8 15 15 15 8 8 8 14 14 14 17 17 34 34 16 16 16 34 34 34 10 10 11 11 18 18 6 6 6 11 11 11 18 18 18 6 6 6 10 10 10 18 18 18 5 5 9 9 5 5 7 7 6 6 19 19 3 3 7 7 1 1 6 6 8 8 26 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 9 9 16 16 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 6 13 2 4 7 12 7 12 28 29 30 28 29 30 31 32 33 31 32 33 1 2 1 2 35 36 37 35 36 37 7 9 7 9 7 9 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 8 19 8 19 1 13 1 13 3 12 3 12 13 26 13 26 12 27 12 27 9 27 9 -80.2073 103.463 3.2084 -177.1806 179.8157 -0.2484 0.801 -179.2631 -60.8221 179.6462 60.2798 118.1934 -1.3383 -120.7047 -60.75 179.8223 60.3194 120.2359 0.8082 -118.6947 -179.56 0.0426 1.0267 -179.3707 119.3502 0.2034 -118.8629 -61.2574 179.5959 60.5295 55.2952 -125.4095 -69.5482 109.7472 173.0096 -7.695 -64.6536 176.0631 55.8239 59.9412 -59.3421 -179.5814 177.3942 58.1109 -62.1284 -57.0762 -177.3695 62.9874 177.5892 57.2959 -62.3472 60.3724 -59.9208 -179.5639 179.6863 -0.2894 0.3605 -179.6152 4.0008 -179.8212 -176.6844 -0.5064 180.0141 0.0762 -0.0106 -179.9485 179.6791 -0.0565 -0.3829 179.8815 176.5423 -3.3582 0.213 -179.6875 0.2464 -179.8545 179.9869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:10,11,17,14,15,12,13,7,5,8,6,9,16,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:37OO1NNCC3C3C3C3CCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s7;s1s6;s5;s5;s8;s9s12;s3;s3;s1s2s4;s4;s5;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315863 0.000000 5.609676 6.344805 0.000000 2.241758 2.343438 7.716889 0.000000 2.886231 3.474020 5.013128 4.470576 0.000000 2.441146 3.339494 3.749452 4.480335 1.515916 0.000000 3.692957 4.434001 2.465247 5.783705 2.550047 1.396244 0.000000 4.189565 4.985790 1.428602 6.290121 3.854694 2.452659 1.415150 0.000000 1.411318 2.763591 4.205926 3.550865 2.536951 1.406441 2.394315 2.781920 0.000000 4.154000 5.002528 5.236984 5.794724 1.532569 2.526962 3.005333 4.367910 3.723463 0.000000 3.699623 3.240996 5.574060 4.796465 1.533089 2.482951 3.243744 4.500719 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2.443109 5.174876 5.144057 0.000000 2.429571 3.682650 3.744192 4.459601 3.874752 2.461284 2.802847 2.458191 1.407313 4.868706 4.758270 1.405434 0.000000 6.526445 7.241340 1.466307 8.621757 6.345668 4.977374 3.804402 2.483657 5.137973 6.736271 6.817913 2.871950 4.277363 0.000000 6.545417 7.064106 1.465807 8.618387 5.206385 4.290746 2.877207 2.484936 5.131112 5.254344 5.443006 3.806367 4.942728 2.539128 0.000000 1.426370 1.253724 6.520856 1.376363 3.401868 3.260293 4.544242 5.146531 2.456821 4.782193 3.889340 4.646939 3.386130 7.384211 7.320359 0.000000 3.668205 2.919594 8.994451 1.463772 5.427959 5.663024 6.987547 7.627960 4.918980 6.670941 5.648832 7.055478 5.740055 9.817481 9.769400 2.486492 0.000000 2.444125 3.077860 5.882655 3.489049 1.106148 2.144313 3.438949 4.635831 2.625797 2.155788 2.162757 4.849800 4.029619 7.118991 6.214037 2.737017 4.520292 0.000000 4.636153 5.148528 2.705772 6.567907 2.724647 2.154678 1.093931 2.186058 3.405532 2.872439 3.083866 3.444549 3.896704 4.165923 2.512032 5.328919 7.689007 3.777262 0.000000 4.909232 5.636900 4.849988 6.522594 2.209994 2.869126 2.878398 4.197765 4.194926 1.106025 2.828635 5.189843 5.179780 6.281521 4.491841 5.574904 7.592578 3.092512 2.293490 0.000000 4.769784 5.418380 6.407421 5.863087 2.194070 3.511002 4.139667 5.520868 4.579289 1.106133 2.804595 6.235460 5.836610 7.812275 6.209802 5.215057 6.779400 2.479388 3.832844 1.784193 0.000000 4.050336 5.407532 5.439359 5.648146 2.207313 2.797421 3.346520 4.509584 3.684789 1.105054 3.529949 5.090286 4.743507 6.725570 5.483933 4.951620 6.849083 2.521955 3.314675 1.787405 1.792966 0.000000 3.728259 2.615891 5.654612 4.429727 2.195505 2.767454 3.515221 4.625005 3.445225 3.519840 1.103381 5.046333 4.546899 6.887854 5.817558 3.327851 5.000539 2.502788 3.644437 3.849101 3.804643 4.374700 0.000000 4.645253 4.052454 6.494192 5.257247 2.200166 3.501598 4.207857 5.564075 4.484927 2.793817 1.106522 6.212897 5.754653 7.875216 6.353750 4.429727 5.799394 2.504121 3.979660 3.147798 2.581335 3.813907 1.796298 0.000000 4.739020 4.255342 4.946346 5.925482 2.204091 2.823670 2.954812 4.225080 4.043003 2.839120 1.106338 5.118742 5.035532 6.335331 4.692117 4.781368 6.667276 3.093033 2.537667 2.657824 3.193079 3.852381 1.792220 1.789891 0.000000 4.587454 5.545050 2.727625 6.567123 5.483567 3.951701 3.451838 2.202099 3.424786 6.235411 6.201946 1.092992 2.158798 2.529842 4.187261 5.470244 7.782300 5.916755 4.367244 6.205847 7.306891 6.096207 6.048863 7.281309 6.130662 0.000000 2.616746 3.901589 4.637663 4.309978 4.739551 3.442197 3.897649 3.454700 2.161811 5.775643 5.624563 2.175460 1.095003 4.923489 5.926936 3.462727 5.545969 4.696905 4.991409 6.184401 6.690635 5.572766 5.296974 6.574166 6.001892 2.490137 0.000000 6.520942 6.981971 2.145110 8.471202 6.626107 5.209152 4.175630 2.825270 5.189175 7.241668 6.972773 2.870095 4.202475 1.110089 3.277580 7.227597 9.577246 7.334902 4.660503 6.870842 8.304138 7.305530 6.866688 8.062779 6.536927 2.335701 4.712461 0.000000 7.563076 8.209371 2.106944 9.665618 7.129579 5.853518 4.573156 3.390516 6.153901 7.390622 7.509682 3.957893 5.361724 1.101601 2.576224 8.406084 10.848435 7.978828 4.717449 6.803164 8.438808 7.413056 7.641103 8.532415 6.902736 3.617680 6.025061 1.787424 0.000000 6.495406 7.529687 2.143190 8.639111 6.624777 5.204222 4.172341 2.819336 5.183978 6.944473 7.315117 2.857673 4.193948 1.109853 3.291084 7.496053 9.909358 7.300442 4.660281 6.582376 8.045092 6.757029 7.414614 8.364612 6.949171 2.317578 4.702719 1.793332 1.786543 0.000000 6.530162 7.282143 2.143604 8.641072 4.936637 4.203528 2.867930 2.825224 5.180037 4.672944 5.338739 4.181550 5.174075 3.289079 1.110107 7.409296 9.845682 5.951723 2.304743 3.830784 5.598973 4.810894 5.901560 6.151212 4.624895 4.686440 6.194959 4.167765 3.352521 3.777913 0.000000 7.577205 8.075988 2.107071 9.662505 6.305650 5.377057 3.962841 3.391649 6.149353 6.300556 6.495324 4.573607 5.823456 2.576672 1.101696 8.357921 10.810457 7.315495 3.600606 5.484962 7.234263 6.499486 6.848846 7.386798 5.689928 4.738870 6.742784 3.343722 2.136367 3.359597 1.786842 0.000000 6.542425 6.703289 2.144086 8.459728 4.940558 4.205421 2.873282 2.822917 5.172958 5.112607 4.866135 4.173414 5.163757 3.280174 1.110134 7.124975 9.498295 5.992073 2.321224 4.323171 5.975490 5.559734 5.198500 5.743335 3.992945 4.676181 6.182246 3.748812 3.350576 4.169741 1.793267 1.787332 0.000000 2.319516 3.222123 7.992364 1.020162 4.657975 4.680987 6.028185 6.591060 3.757121 5.674074 5.462807 5.930488 4.546274 8.780168 8.853792 2.052906 2.170047 3.704731 6.825648 6.649199 5.950650 5.527916 5.117237 5.778096 6.448053 6.654209 4.312952 8.707327 9.837791 8.674556 8.791788 9.893517 8.809921 0.000000 4.285764 3.677174 9.683571 2.132770 5.665861 6.157099 7.530750 8.311619 5.574162 6.754035 5.865371 7.849492 6.540074 10.598782 10.359186 3.218198 1.106073 4.671955 8.137703 7.734972 6.687947 6.936355 5.339101 5.814002 6.938781 8.641543 6.425618 10.432631 11.611967 10.691334 10.343321 11.427530 10.064684 2.582211 0.000000 3.922804 2.453370 8.784561 2.084368 5.337078 5.577827 6.819974 7.471172 4.956376 6.696309 5.270040 6.985814 5.771660 9.624165 9.501032 2.536956 1.101647 4.567867 7.467674 7.525064 6.811344 7.035773 4.472216 5.432354 6.229429 7.721038 5.672997 9.317003 10.619815 9.833561 9.661219 10.523804 9.122983 3.016987 1.793329 0.000000 4.287981 3.671584 9.610316 2.132135 6.393895 6.467664 7.754473 8.249052 5.554735 7.647121 6.668258 7.516957 6.173531 10.309904 10.493081 3.214852 1.105988 5.501265 8.533600 8.565149 7.809299 7.751035 5.975244 6.877087 7.656835 8.128435 5.789836 9.998291 11.367088 10.341883 10.619644 11.505817 10.269821 2.577586 1.799473 1.792771 0.000000 0.8080724 0.2518219 0.2116606 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= 204 204 205 205 205 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9123 LenP2D= 29368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.35D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -765.939974592758 -765.941787029453 -0.001812436695 -766.189356468627 -0.247569439174 -766.190190822786 -0.000834354159 -766.304009830225 -0.113819007439 -766.324474108657 -0.020464278432 -766.324926993463 -0.000452884806 -766.325250003035 -0.000323009572 -766.325257788536 -0.000007785501 -766.325019391275 0.000238397261 -766.325019176507 0.000000214769 -766.325019956201 -0.000000779694 -766.325020047672 -0.000000091471 -766.325020073653 -0.000000025981 -766.325020075103 -0.000000001450 -766.325020075201 -0.000000000098 -766.325020075251 -0.000000000050 -766.325020075238 0.000000000013 -766.325020075 18 7.630869243347e+02 -4.271287782585e+03 1.499509959504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.31267268e-03 1.61781701e-03 -2.68545021e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004755138 0.000964920 -0.013334974 -0.010365859 -0.008238374 0.061232436 -0.005637342 0.002557262 0.021899211 0.007950752 -0.013184509 0.018295906 0.007978501 0.001148409 -0.006603622 0.007678442 0.002785477 -0.003172639 -0.004673221 -0.002124601 0.003079006 -0.015434935 -0.002586315 -0.007763022 -0.002743161 0.000198550 -0.002793424 0.000339549 -0.001865115 -0.003885650 0.006961714 0.003857138 0.009124875 -0.005688643 0.006308757 0.002215748 0.002136313 -0.000157003 -0.000161560 -0.000407486 -0.002101664 -0.015235509 -0.000447901 -0.001617721 -0.015484876 0.026784948 0.017382632 -0.058704342 -0.000237433 0.009521121 0.001503300 -0.008821581 -0.001177906 0.004477697 0.000308802 -0.001287145 0.000076819 -0.005724002 -0.002038723 0.003762727 0.004291642 -0.005446159 0.000694637 -0.001124438 0.001515630 -0.005760880 -0.000021686 -0.000095798 -0.000170309 0.004539982 -0.007782774 -0.000367158 -0.007881335 -0.002043161 0.001528416 -0.000580206 0.002794583 0.000210186 0.002095465 0.002681415 -0.001223445 0.003052830 0.000877731 0.006481287 -0.000527129 -0.001776342 -0.000072279 -0.002189079 -0.000207064 0.001486802 -0.002710943 0.000740746 0.001432555 -0.000680590 0.001473706 -0.000373607 0.002920350 0.000956414 0.006550768 -0.005774575 0.001717130 -0.002522712 0.001072233 -0.003212716 -0.001170961 -0.002733609 0.000121851 -0.005636138 0.001538491 -0.000660382 0.000384728 0.061232436 0.010256442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.339758848179 -766.339785188162 -0.000026339983 -766.339785178804 0.000000009358 -766.339785226822 -0.000000048018 -766.339785247870 -0.000000021048 -766.339785249993 -0.000000002123 -766.339785250098 -0.000000000105 -766.339785250124 -0.000000000026 -766.339785250 8 7.625068018495e+02 -4.244512195932e+03 1.486593415047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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AuxInfo=1/0/N:10,11,17,14,15,12,13,7,5,8,6,9,16,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:37OO1NNCC3C3C3C3CCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s7;s1s6;s5;s5;s8;s9s12;s3;s3;s1s2s4;s4;s5;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000278483 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:10,11,17,14,15,12,13,7,5,8,6,9,16,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:37OO1NNCC3C3C3C3CCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s7;s1s6;s5;s5;s8;s9s12;s3;s3;s1s2s4;s4;s5;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28087.inp" -scrdir="/scratch/" chk=000278483-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 000278483 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000347 0.000058 0.023226 0.008042 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.381664e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1229.0721683319 210 488 210 64 64 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 37 37 37 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 0 216.15129999999988 AuxInfo=1/0/N:10,11,17,14,15,12,13,7,5,8,6,9,16,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:37OO1NNCC3C3C3C3CCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s7;s1s6;s5;s5;s8;s9s12;s3;s3;s1s2s4;s4;s5;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.381845 0.000000 5.678317 6.354701 0.000000 2.263622 2.354154 7.797977 0.000000 2.977625 3.474222 5.022714 4.390707 0.000000 2.488636 3.351482 3.771758 4.456229 1.531882 0.000000 3.755379 4.458349 2.466331 5.799870 2.557879 1.414343 0.000000 4.276189 5.072887 1.402291 6.405683 3.890379 2.493768 1.428618 0.000000 1.438827 2.839280 4.242040 3.608003 2.578529 1.415774 2.420321 2.839773 0.000000 4.137721 4.998990 5.351596 5.598995 1.551100 2.557140 3.094371 4.445180 3.703485 0.000000 3.969362 3.460670 5.466515 4.934605 1.553192 2.538878 3.192743 4.503922 3.571046 2.561559 0.000000 3.731323 4.725391 2.466630 5.809762 4.390819 2.859011 2.448804 1.431467 2.443109 5.174876 5.144057 0.000000 2.429571 3.682651 3.744193 4.459601 3.874753 2.461284 2.802847 2.458191 1.407314 4.868707 4.758270 1.405434 0.000000 6.526445 7.241340 1.466307 8.621757 6.345668 4.977374 3.804401 2.483657 5.137973 6.736271 6.817913 2.871950 4.277362 0.000000 6.545417 7.064106 1.465806 8.618387 5.206384 4.290746 2.877207 2.484936 5.131112 5.254343 5.443006 3.806367 4.942728 2.539128 0.000000 1.426370 1.253724 6.520856 1.376364 3.401868 3.260293 4.544242 5.146531 2.456821 4.782193 3.889340 4.646938 3.386131 7.384211 7.320359 0.000000 3.668206 2.919594 8.994452 1.463772 5.427959 5.663024 6.987548 7.627961 4.918981 6.670941 5.648832 7.055478 5.740055 9.817480 9.769399 2.486492 0.000000 2.444125 3.077861 5.882655 3.489050 1.106149 2.144313 3.438949 4.635831 2.625796 2.155787 2.162757 4.849800 4.029619 7.118990 6.214036 2.737018 4.520292 0.000000 4.636153 5.148528 2.705771 6.567907 2.724647 2.154678 1.093931 2.186058 3.405532 2.872439 3.083867 3.444549 3.896704 4.165923 2.512031 5.328920 7.689008 3.777263 0.000000 4.909232 5.636901 4.849988 6.522594 2.209993 2.869127 2.878398 4.197766 4.194926 1.106025 2.828635 5.189843 5.179780 6.281521 4.491841 5.574904 7.592578 3.092511 2.293490 0.000000 4.769784 5.418380 6.407422 5.863087 2.194070 3.511002 4.139668 5.520868 4.579289 1.106133 2.804595 6.235460 5.836611 7.812275 6.209802 5.215057 6.779401 2.479388 3.832845 1.784193 0.000000 4.050335 5.407532 5.439359 5.648146 2.207312 2.797422 3.346521 4.509585 3.684788 1.105054 3.529949 5.090286 4.743507 6.725570 5.483932 4.951619 6.849083 2.521955 3.314675 1.787405 1.792966 0.000000 3.728258 2.615890 5.654612 4.429727 2.195505 2.767454 3.515220 4.625006 3.445224 3.519840 1.103381 5.046333 4.546899 6.887854 5.817557 3.327851 5.000539 2.502788 3.644438 3.849101 3.804643 4.374699 0.000000 4.645253 4.052455 6.494192 5.257247 2.200166 3.501598 4.207857 5.564076 4.484927 2.793817 1.106523 6.212898 5.754654 7.875216 6.353750 4.429727 5.799394 2.504121 3.979660 3.147797 2.581335 3.813907 1.796299 0.000000 4.739020 4.255343 4.946346 5.925483 2.204091 2.823671 2.954811 4.225080 4.043004 2.839121 1.106339 5.118743 5.035533 6.335331 4.692116 4.781369 6.667277 3.093034 2.537668 2.657824 3.193080 3.852381 1.792221 1.789892 0.000000 4.587455 5.545050 2.727625 6.567123 5.483567 3.951701 3.451839 2.202099 3.424786 6.235411 6.201946 1.092992 2.158798 2.529842 4.187261 5.470243 7.782300 5.916755 4.367245 6.205848 7.306891 6.096207 6.048863 7.281309 6.130662 0.000000 2.616747 3.901589 4.637663 4.309978 4.739551 3.442196 3.897649 3.454699 2.161811 5.775643 5.624562 2.175459 1.095002 4.923489 5.926936 3.462728 5.545969 4.696905 4.991409 6.184401 6.690635 5.572766 5.296974 6.574167 6.001892 2.490137 0.000000 6.520943 6.981971 2.145110 8.471202 6.626107 5.209152 4.175630 2.825270 5.189176 7.241667 6.972773 2.870096 4.202475 1.110089 3.277580 7.227597 9.577247 7.334902 4.660503 6.870842 8.304138 7.305531 6.866688 8.062779 6.536927 2.335702 4.712461 0.000000 7.563076 8.209370 2.106944 9.665617 7.129579 5.853518 4.573155 3.390515 6.153900 7.390622 7.509682 3.957893 5.361724 1.101600 2.576225 8.406084 10.848435 7.978828 4.717449 6.803164 8.438808 7.413056 7.641103 8.532415 6.902735 3.617680 6.025060 1.787424 0.000000 6.495406 7.529687 2.143190 8.639112 6.624777 5.204222 4.172341 2.819336 5.183979 6.944472 7.315117 2.857674 4.193948 1.109853 3.291084 7.496053 9.909359 7.300442 4.660280 6.582376 8.045092 6.757030 7.414614 8.364612 6.949172 2.317579 4.702719 1.793333 1.786542 0.000000 6.530162 7.282143 2.143604 8.641073 4.936637 4.203528 2.867930 2.825224 5.180037 4.672944 5.338739 4.181550 5.174075 3.289079 1.110106 7.409296 9.845682 5.951723 2.304742 3.830784 5.598973 4.810895 5.901560 6.151211 4.624895 4.686440 6.194959 4.167765 3.352521 3.777913 0.000000 7.577206 8.075988 2.107070 9.662506 6.305651 5.377058 3.962841 3.391649 6.149354 6.300556 6.495324 4.573608 5.823456 2.576672 1.101697 8.357921 10.810457 7.315495 3.600606 5.484963 7.234264 6.499486 6.848846 7.386798 5.689929 4.738870 6.742784 3.343721 2.136367 3.359596 1.786843 0.000000 6.542426 6.703290 2.144085 8.459729 4.940558 4.205422 2.873282 2.822917 5.172958 5.112607 4.866135 4.173415 5.163757 3.280174 1.110134 7.124976 9.498295 5.992073 2.321223 4.323171 5.975491 5.559734 5.198500 5.743336 3.992945 4.676182 6.182246 3.748812 3.350576 4.169741 1.793266 1.787332 0.000000 2.319516 3.222123 7.992365 1.020161 4.657976 4.680987 6.028185 6.591061 3.757122 5.674074 5.462807 5.930488 4.546275 8.780168 8.853792 2.052906 2.170047 3.704731 6.825648 6.649199 5.950650 5.527916 5.117236 5.778096 6.448053 6.654210 4.312953 8.707328 9.837791 8.674557 8.791788 9.893517 8.809922 0.000000 4.285763 3.677173 9.683571 2.132769 5.665861 6.157098 7.530750 8.311619 5.574162 6.754035 5.865371 7.849492 6.540075 10.598782 10.359186 3.218197 1.106073 4.671956 8.137703 7.734972 6.687947 6.936354 5.339101 5.814003 6.938781 8.641542 6.425618 10.432631 11.611967 10.691334 10.343321 11.427530 10.064684 2.582210 0.000000 3.922804 2.453370 8.784561 2.084367 5.337079 5.577826 6.819974 7.471172 4.956376 6.696309 5.270040 6.985814 5.771661 9.624165 9.501032 2.536956 1.101647 4.567867 7.467674 7.525064 6.811344 7.035773 4.472216 5.432355 6.229429 7.721038 5.672998 9.317004 10.619815 9.833562 9.661219 10.523804 9.122983 3.016987 1.793329 0.000000 4.287980 3.671583 9.610315 2.132134 6.393895 6.467663 7.754473 8.249051 5.554735 7.647120 6.668257 7.516956 6.173531 10.309904 10.493080 3.214852 1.105988 5.501265 8.533600 8.565148 7.809298 7.751034 5.975243 6.877087 7.656835 8.128435 5.789837 9.998291 11.367087 10.341883 10.619643 11.505817 10.269821 2.577585 1.799473 1.792770 0.000000 C13H20N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:10,11,17,14,15,12,13,7,5,8,6,9,16,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:37OO1NNCC3C3C3C3CCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s7;s1s6;s5;s5;s8;s9s12;s3;s3;s1s2s4;s4;s5;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8080723 0.2518219 0.2116606 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= 10153 NPrTT= 51138 LenC2= 9123 LenP2D= 29368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.35D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -765.958684560010 -765.898712924136 0.059971635874 -766.177218671546 -0.278505747410 -766.188734632327 -0.011515960781 -766.291172102476 -0.102437470150 -766.338944926358 -0.047772823881 -766.339261744336 -0.000316817978 -766.339884137630 -0.000622393294 -766.339892091468 -0.000007953838 -766.339786065069 0.000106026398 -766.339785628624 0.000000436445 -766.339786625204 -0.000000996580 -766.339786689096 -0.000000063892 -766.339786757732 -0.000000068637 -766.339786759522 -0.000000001790 -766.339786759596 -0.000000000074 -766.339786759636 -0.000000000040 -766.339786759642 -0.000000000007 -766.339786760 18 7.625068227734e+02 -4.244512206425e+03 1.486593428560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 402653184 MDV= 157066299 LenX= 157066299 LenY= 157021758 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140775. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 3.73D+02 1.30D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 1.16D+02 2.25D+00. 111 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 4.07D-01 8.01D-02. 111 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 1.81D-04 1.57D-03. 59 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 1.47D-08 7.55D-06. 5 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 9.75D-13 1.00D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 4.64D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 510 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.207 -4.076 159.709 9.690 5.800 112.482 371.140 -1.216 278.587 35.320 20.090 203.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2405.500S 2018-03-25T11:46:08.000+02:00 -18.78967 -18.73646 -14.02694 -14.01380 -10.03623 -9.93789 -9.93488 -9.92933 -9.92564 -9.92551 -9.90055 -9.89464 -9.89348 -9.88891 -9.88505 -9.87325 -9.86401 -0.99532 -0.92033 -0.85937 -0.84743 -0.76109 -0.71155 -0.67662 -0.66521 -0.64659 -0.64134 -0.59883 -0.59211 -0.55346 -0.54238 -0.51946 -0.50147 -0.48169 -0.45794 -0.43796 -0.42335 -0.40933 -0.40856 -0.39673 -0.39242 -0.38698 -0.37483 -0.36663 -0.36368 -0.35995 -0.35417 -0.35249 -0.34871 -0.34367 -0.33687 -0.32619 -0.32152 -0.31263 -0.30192 -0.28174 -0.27728 -0.26972 -0.24447 -0.23407 -0.21919 -0.21433 -0.20473 -0.15266 -0.02363 -0.00578 0.00458 0.05661 0.07457 0.07810 0.08839 0.09491 0.10329 0.10559 0.10980 0.12349 0.12990 0.13420 0.13743 0.14240 0.14526 0.14715 0.15046 0.15520 0.16051 0.16858 0.17388 0.18091 0.18639 0.18916 0.19026 0.20232 0.20413 0.20851 0.21933 0.22644 0.23072 0.23814 0.24107 0.24603 0.25181 0.26349 0.26653 0.28365 0.29242 0.29764 0.29947 0.30724 0.32227 0.33047 0.33478 0.33696 0.34277 0.34854 0.35211 0.36400 0.36803 0.37599 0.38356 0.38744 0.40069 0.41132 0.42152 0.42898 0.42966 0.43500 0.44120 0.45125 0.45996 0.47371 0.48473 0.48928 0.49504 0.50837 0.52925 0.54914 0.56265 0.56585 0.58039 0.59631 0.60325 0.62782 0.64107 0.66582 0.68575 0.69071 0.69619 0.74153 0.75926 0.77974 0.79991 0.83096 0.84023 0.85275 0.86316 0.88526 0.89202 0.90902 0.91830 0.93926 0.95804 0.98125 0.98962 1.00692 1.02660 1.04611 1.05978 1.06184 1.06831 1.09058 1.09468 1.10107 1.10428 1.11065 1.12880 1.13748 1.14346 1.14883 1.15999 1.20060 1.21091 1.22284 1.25051 1.26256 1.29301 1.33213 1.36055 1.39505 1.41919 1.49154 1.57693 1.70808 1.77434 22.33011 22.38219 22.53066 22.54283 22.57511 22.58278 22.59454 22.61840 22.64892 22.69600 22.71572 22.75023 22.82096 31.46914 31.56589 41.55323 41.56696 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.346034 -0.264664 -0.164800 -0.375357 -0.229321 0.512338 -0.562276 0.413293 0.144751 -0.710286 -0.704930 -0.374947 -0.372106 -0.644621 -0.649207 0.270716 -0.604681 0.224895 0.237687 0.202764 0.211131 0.226487 0.270593 0.201842 0.200870 0.238477 0.237196 0.231707 0.214309 0.230013 0.230287 0.215686 0.232789 0.329371 0.226947 0.271403 0.227678 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 O O N N C C C C C C C C C C C C C -0.346034 -0.264664 -0.164800 -0.045986 -0.004426 0.512338 -0.324589 0.413293 0.144751 -0.069904 -0.031625 -0.136470 -0.134909 0.031408 0.029555 0.270716 0.121346 0.00000 3.55829824e-01 -1.03322135e-01 -5.64096048e-01 2.33206993e+02 -4.07648865e+00 1.59708718e+02 9.69036465e+00 5.79986028e+00 1.12482365e+02 -9.5360 -2.9124 -0.0006 -0.0005 -0.0002 1.9732 33.4391 40.7242 44.2615 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4027 40.6662 44.2364 63.1106 69.1354 92.8774 114.4592 118.5432 133.0894 140.0891 152.6343 208.5777 218.7670 227.6278 232.0244 243.7850 255.8820 268.8040 312.8577 326.7016 376.7588 386.3789 416.4114 455.1183 474.2086 533.2961 549.7760 563.7677 579.1325 627.7520 650.9062 683.8902 690.8976 738.4640 762.7190 801.5964 835.1762 859.3771 879.2348 902.4913 924.5668 932.6788 956.3206 962.7335 1056.4939 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2.4241 2.8584 1.7978 1.3524 1.5453 3.3994 1.1987 3.2756 1.3428 1.5918 1.1615 1.6887 1.3816 1.2735 1.0417 1.0605 1.0532 1.0472 1.0522 1.0445 1.0824 1.1692 1.6268 1.1449 1.6469 7.3719 6.1875 9.2833 1.0369 1.0397 1.0351 1.0354 1.0355 1.0992 1.1025 1.0838 1.1026 1.0998 1.0986 1.1000 1.0956 1.0997 1.0935 1.0979 1.0882 1.0891 1.0952 1.0771 0.0026 0.0034 0.0051 0.0063 0.0095 0.0136 0.0088 0.0219 0.0213 0.0356 0.0403 0.0307 0.0443 0.0379 0.0993 0.0761 0.0608 0.1070 0.2324 0.2088 0.3266 0.3544 0.3224 0.3957 0.3979 0.7217 0.6871 0.6031 0.2201 0.9319 1.0977 1.5467 3.1545 1.0131 1.3384 0.6256 1.6993 0.7665 1.8336 1.4152 0.6077 0.6980 0.7885 1.2708 0.9794 2.1192 1.8031 1.5331 0.9576 0.9066 1.8753 0.9591 1.2547 1.1803 1.7705 1.4407 1.4865 2.1476 2.7089 1.7340 1.3614 1.6144 3.7113 1.3361 3.7090 1.5396 1.9100 1.4002 2.0579 1.7278 1.6026 1.3135 1.3437 1.3422 1.3400 1.3568 1.3556 1.4192 1.5417 2.1625 1.5395 2.2390 10.8447 9.6505 15.6278 5.2435 5.2909 5.3890 5.4000 5.4059 5.7982 5.8280 5.7836 6.0551 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