Gaussian 09 GINC-KIMIK2033 CBGUSER 000202883 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.2059999999999 0 1 AuxInfo=1/0/N:16,17,20,18,19,12,13,14,15,10,4,11,7,8,9,3,6,5,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:40NNC3CC3C3CC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s2s4;s1s6;s6;s5;s1;s10;s11s12;s9;s9;s2;s2;s14;s15;s18s19;s4;s4;s7;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9303.inp" -scrdir="/scratch/" chk=000202883.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 000202883 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 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 5 8 11 7 16 17 4 5 6 7 21 22 10 8 9 23 24 25 14 15 12 26 13 27 13 28 29 18 30 19 31 32 33 34 35 36 37 20 38 20 39 40 1.4294 1.3935 1.4013 1.5007 1.4946 1.4938 1.4844 1.4114 1.4237 1.5431 1.1112 1.1099 1.4268 1.4079 1.4646 1.1117 1.1103 1.0719 1.4049 1.4049 1.3671 1.0905 1.3687 1.0907 1.4357 1.0882 1.0887 1.397 1.0883 1.3968 1.089 1.1015 1.0994 1.1017 1.1012 1.0997 1.1021 1.3986 1.0885 1.3988 1.0886 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 7 7 16 4 4 5 3 3 3 7 7 21 1 1 3 3 3 8 2 2 2 4 4 23 1 1 6 6 6 14 5 5 12 1 1 13 10 10 13 11 11 12 9 9 18 9 9 19 2 2 2 32 32 33 2 2 2 35 35 36 14 14 20 15 15 20 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 8 11 11 16 17 17 5 6 6 7 21 22 21 22 22 3 10 10 8 9 9 4 23 24 23 24 24 6 25 25 14 15 15 12 26 26 13 27 27 13 28 28 12 29 29 18 30 30 19 31 31 32 33 34 33 34 34 35 36 37 36 37 37 20 38 38 20 39 39 19 40 40 109.1214 121.316 129.5626 110.3244 111.1137 109.986 125.4119 127.2675 107.3064 110.6463 110.742 110.5783 109.4879 109.9124 105.3424 107.2248 118.369 134.4061 108.9133 126.7032 124.3835 109.0492 108.7802 113.4844 109.0727 109.8284 106.5228 107.4337 123.8216 128.7415 120.0475 120.2772 119.6742 119.8043 117.6922 122.5035 118.9269 117.2606 123.8124 120.5624 121.2614 118.1761 121.0211 120.3524 118.6264 119.9958 119.7299 120.2736 119.9917 119.7095 120.2967 108.9477 114.9852 108.9573 108.4797 106.939 108.2383 108.9353 114.9079 109.0705 108.4497 107.123 108.0801 120.2278 119.8334 119.9388 120.235 119.8306 119.9343 119.875 120.0685 120.0564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 5 5 11 11 5 5 8 8 16 16 16 17 17 17 7 7 7 17 17 17 7 7 7 16 16 16 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 21 21 21 22 22 22 1 1 3 3 3 3 9 9 3 3 8 8 6 6 15 15 6 6 14 14 5 5 26 26 1 1 27 27 10 10 28 28 9 9 30 30 9 9 31 31 14 14 38 38 15 15 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 5 5 5 5 8 8 8 8 11 11 11 11 7 7 7 7 7 7 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 10 3 10 6 25 6 25 13 27 13 27 4 23 24 4 23 24 32 33 34 32 33 34 35 36 37 35 36 37 7 21 22 7 21 22 1 10 1 10 8 9 8 9 2 23 24 2 23 24 2 23 24 12 26 12 26 1 25 1 25 14 15 14 15 18 30 18 30 19 31 19 31 13 28 13 28 12 29 12 29 11 29 11 29 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 40 -0.2137 179.8952 179.7389 -0.1522 0.236 179.6361 -179.7115 -0.3114 0.1532 -179.8122 -179.9048 0.1298 -161.1002 -42.2481 76.1283 76.6414 -164.5065 -46.13 61.7855 -60.2002 178.1215 -175.2948 62.7195 -58.9588 -175.5799 62.5368 -58.9682 61.9657 -59.9176 178.5774 -80.42 41.1747 157.559 98.0305 -140.3748 -23.9905 178.8141 -1.32 0.1057 179.9715 -178.6399 1.3947 0.0374 -179.928 171.2378 52.5685 -63.8262 48.907 -69.7624 173.843 -66.3514 174.9792 58.5846 0.0649 179.9941 -179.7895 0.1398 -0.1693 -179.5303 179.7971 0.436 -119.3181 61.0558 60.7215 -118.9045 -179.8858 0.4217 -0.2574 -179.95 179.8257 0.3392 0.1982 -179.2882 0.0174 179.9489 -179.9083 0.0232 -0.0675 179.9889 179.8954 -0.0481 -0.0174 179.9271 -179.951 -0.0065 0.1316 -179.8727 179.8225 -0.1818 -0.0129 -179.8757 179.4705 -0.3923 0.0544 179.9646 -179.9412 -0.031 -0.114 179.9758 179.7487 -0.1615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 240 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= 11499 LenP2D= 36768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.03D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00397 0.00426 0.00448 0.00539 0.00959 0.01478 0.01608 0.01637 0.01711 0.01738 0.01875 0.01889 0.01910 0.01951 0.01975 0.02049 0.02074 0.02078 0.02099 0.02106 0.02113 0.02118 0.02121 0.02125 0.02183 0.02260 0.02334 0.03750 0.04241 0.04366 0.05372 0.05533 0.06825 0.06862 0.07205 0.07274 0.09285 0.09391 0.12698 0.12784 0.14455 0.15904 0.15935 0.15975 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16015 0.16037 0.16084 0.16219 0.18121 0.18865 0.21425 0.21993 0.22001 0.22007 0.22374 0.23413 0.23725 0.23938 0.24584 0.24880 0.24980 0.25148 0.25615 0.28224 0.29405 0.32439 0.32459 0.32570 0.32700 0.33237 0.33276 0.33405 0.33524 0.33576 0.33647 0.33730 0.34619 0.34730 0.34762 0.34906 0.34961 0.34983 0.34988 0.35004 0.35077 0.35205 0.35235 0.35768 0.36690 0.37129 0.39672 0.39736 0.40409 0.41490 0.41612 0.42145 0.43444 0.43963 0.45142 0.45733 0.45760 0.45885 0.47866 0.49482 0.51084 RFO step: Lambda=-2.26067457D-07. 1 2 3 0.00238785 0.00000264 0.00000000 0.00000130 0.00000046 0.00000046 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.72310 2.62505 2.63376 2.80311 2.79231 2.79211 2.85720 2.67809 2.72388 2.93661 2.09230 2.08441 2.69579 2.67252 2.80099 2.09075 2.11893 2.05517 2.68914 2.68887 2.63631 2.06819 2.61777 2.06507 2.72224 2.06738 2.06605 2.66774 2.07174 2.66770 2.07038 2.08782 2.11722 2.08870 2.08804 2.11746 2.08431 2.67285 2.07132 2.67306 2.07119 2.07059 1.89555 2.11735 2.27024 1.95093 1.97677 1.94457 2.16404 2.24640 1.86612 1.95038 1.93656 1.92254 1.87737 1.90836 1.86612 1.87951 2.06036 2.34331 1.89065 2.23667 2.15587 1.97207 1.87872 1.95497 1.89172 1.89768 1.86454 1.89291 2.12408 2.26423 2.10171 2.11976 2.06141 2.10191 2.06589 2.11536 2.09250 2.03393 2.15675 2.09062 2.10350 2.08907 2.10351 2.07412 2.10556 2.11211 2.07681 2.09406 2.11048 2.08221 2.08969 1.91458 1.98117 1.91448 1.88383 1.88483 1.88227 1.90934 1.97342 1.92826 1.88653 1.87885 1.88462 2.09868 2.09008 2.09440 2.10033 2.08854 2.09423 2.08330 2.09990 2.09998 -0.00817 3.13321 3.12420 -0.01760 0.00918 3.08966 -3.12212 -0.04164 0.01370 -3.12949 -3.13931 0.00067 -2.89251 -0.80443 1.24020 1.17669 -3.01841 -0.97379 0.98487 -1.12397 3.05245 -3.06700 1.10735 -0.99941 -3.11200 1.06780 -1.04662 0.95386 -1.14953 3.01924 -1.37482 0.72041 2.78339 1.62673 -2.56123 -0.49824 3.03141 -0.10992 0.00392 -3.13741 -3.01872 0.12218 0.00160 -3.14069 2.98879 0.90820 -1.11250 0.85917 -1.22142 3.04106 -1.16128 3.04132 1.02061 0.01122 -3.13829 -3.13066 0.00302 -0.00673 -3.08070 3.13552 0.06155 -2.35836 0.81068 0.78243 -2.33170 -3.11978 0.04324 -0.00474 -3.12490 3.12504 0.02654 0.01029 -3.08821 -0.00131 3.13633 -3.13476 0.00288 -0.00324 3.13989 3.14008 0.00002 -0.00296 3.13707 -3.14064 -0.00060 -0.00488 -3.13786 3.11507 -0.01791 -0.00627 -3.13415 3.09205 -0.03583 0.00904 -3.13727 -3.14119 -0.00431 -0.00352 -3.14040 3.12431 -0.01257 -0.00001 -0.00001 -0.00002 -0.00005 0.00004 0.00006 0.00001 0.00002 0.00005 -0.00004 -0.00003 0.00000 -0.00004 -0.00004 0.00008 0.00000 0.00002 0.00003 0.00000 0.00002 0.00009 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00008 -0.00002 -0.00002 0.00008 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00006 -0.00002 -0.00003 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00006 0.00002 -0.00002 0.00001 0.00005 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00002 -0.00007 -0.00005 0.00008 -0.00004 -0.00022 0.00010 -0.00028 0.00004 0.00025 0.00014 0.00006 -0.00013 0.00004 0.00000 0.00007 -0.00006 0.00003 0.00000 -0.00004 0.00001 -0.00013 0.00011 -0.00007 0.00009 -0.00002 0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00001 0.00005 0.00001 -0.00006 0.00000 -0.00010 -0.00012 0.00012 0.00014 -0.00002 -0.00007 -0.00017 0.00002 0.00009 0.00013 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00003 -0.00094 -0.00063 -0.00033 -0.00001 0.00099 0.00051 0.00030 -0.00018 0.00013 -0.00027 0.00090 0.00049 -0.00001 -0.00002 0.00004 0.00045 0.00044 0.00050 -0.00014 -0.00023 -0.00004 -0.00063 -0.00072 -0.00054 0.00089 0.00094 0.00102 0.00124 0.00129 0.00138 -0.00271 -0.00303 -0.00301 -0.00259 -0.00290 -0.00289 0.00064 0.00025 0.00052 0.00013 -0.00003 -0.00030 0.00008 -0.00020 0.00115 0.00113 0.00082 0.00142 0.00140 0.00108 0.00149 0.00146 0.00115 -0.00010 -0.00023 0.00032 0.00019 -0.00067 -0.00013 -0.00041 0.00013 -0.00045 -0.00082 -0.00077 -0.00113 -0.00008 -0.00009 0.00028 0.00026 0.00016 0.00016 -0.00019 -0.00020 0.00009 -0.00003 0.00023 0.00010 -0.00014 -0.00025 0.00029 0.00018 0.00003 0.00014 0.00016 0.00027 -0.00015 0.00000 -0.00013 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00007 0.00012 -0.00022 -0.00003 0.00015 -0.00004 0.00013 -0.00006 -0.00010 -0.00010 0.00000 0.00007 0.00024 0.00031 0.00006 0.00010 0.00010 -0.00014 -0.00011 -0.00003 -0.00009 -0.00002 0.00020 -0.00002 0.00004 0.00010 0.00004 0.00004 0.00016 0.00002 0.00001 0.00003 0.00008 0.00001 0.00002 0.00000 0.00008 0.00004 0.00006 -0.00008 0.00019 -0.00004 -0.00006 0.00020 -0.00007 0.00007 0.00003 0.00005 0.00003 0.00006 0.00001 -0.00002 0.00002 -0.00005 -0.00019 -0.00024 -0.00002 0.00014 -0.00007 0.00024 -0.00023 -0.00003 -0.00030 0.00013 0.00019 0.00003 0.00006 -0.00009 -0.00004 0.00002 0.00002 -0.00018 -0.00005 -0.00027 -0.00008 0.00037 0.00023 0.00006 -0.00019 0.00010 0.00003 0.00004 -0.00006 0.00003 0.00003 -0.00006 0.00003 -0.00020 0.00017 -0.00011 0.00008 0.00003 0.00001 -0.00009 0.00007 0.00004 -0.00007 0.00003 0.00007 -0.00002 -0.00005 0.00004 -0.00029 -0.00017 0.00019 0.00025 0.00001 -0.00001 -0.00035 0.00004 0.00013 0.00019 0.00003 0.00000 -0.00003 0.00002 -0.00004 -0.00004 0.00008 0.00000 -0.00002 0.00003 -0.00078 -0.00063 -0.00013 0.00003 0.00113 0.00059 0.00040 -0.00014 0.00007 -0.00034 0.00088 0.00047 0.00070 0.00046 0.00055 0.00122 0.00098 0.00108 -0.00029 -0.00037 -0.00006 -0.00078 -0.00086 -0.00055 0.00059 0.00066 0.00085 0.00101 0.00108 0.00126 -0.00304 -0.00342 -0.00334 -0.00257 -0.00294 -0.00287 0.00053 0.00034 0.00013 -0.00006 0.00015 -0.00052 0.00056 -0.00011 0.00105 0.00128 0.00085 0.00139 0.00162 0.00119 0.00126 0.00148 0.00106 -0.00009 -0.00020 0.00012 0.00000 -0.00105 -0.00044 -0.00043 0.00018 -0.00062 -0.00079 -0.00137 -0.00155 0.00001 0.00001 0.00018 0.00018 0.00006 0.00009 -0.00011 -0.00008 0.00005 -0.00001 0.00017 0.00010 -0.00010 -0.00027 0.00034 0.00017 0.00004 0.00021 0.00011 0.00028 -0.00009 0.00006 -0.00009 0.00006 -0.00005 0.00005 -0.00007 0.00003 -0.00007 0.00003 -0.00022 -0.00012 0.00014 0.00004 0.00004 -0.00006 2.72300 2.62495 2.63376 2.80319 2.79256 2.79243 2.85727 2.67819 2.72398 2.93647 2.09219 2.08438 2.69570 2.67250 2.80119 2.09073 2.11897 2.05527 2.68918 2.68891 2.63647 2.06821 2.61778 2.06510 2.72232 2.06738 2.06608 2.66774 2.07181 2.66774 2.07045 2.08773 2.11741 2.08866 2.08798 2.11766 2.08424 2.67292 2.07136 2.67311 2.07122 2.07065 1.89556 2.11732 2.27026 1.95088 1.97658 1.94433 2.16402 2.24654 1.86605 1.95062 1.93633 1.92251 1.87707 1.90849 1.86631 1.87954 2.06042 2.34323 1.89061 2.23669 2.15589 1.97189 1.87868 1.95470 1.89164 1.89805 1.86477 1.89296 2.12390 2.26433 2.10173 2.11980 2.06135 2.10195 2.06591 2.11530 2.09254 2.03373 2.15692 2.09050 2.10358 2.08910 2.10353 2.07403 2.10563 2.11215 2.07674 2.09409 2.11055 2.08219 2.08964 1.91462 1.98089 1.91430 1.88402 1.88509 1.88227 1.90933 1.97307 1.92830 1.88666 1.87905 1.88465 2.09868 2.09005 2.09442 2.10029 2.08850 2.09431 2.08329 2.09988 2.10000 -0.00895 3.13258 3.12408 -0.01758 0.01031 3.09025 -3.12172 -0.04178 0.01377 -3.12984 -3.13844 0.00114 -2.89181 -0.80397 1.24075 1.17791 -3.01743 -0.97271 0.98458 -1.12434 3.05238 -3.06777 1.10649 -0.99996 -3.11140 1.06847 -1.04577 0.95487 -1.14844 3.02050 -1.37786 0.71699 2.78005 1.62416 -2.56417 -0.50111 3.03194 -0.10958 0.00405 -3.13747 -3.01857 0.12166 0.00216 -3.14079 2.98985 0.90948 -1.11165 0.86057 -1.21980 3.04225 -1.16002 3.04280 1.02167 0.01113 -3.13849 -3.13054 0.00302 -0.00778 -3.08114 3.13510 0.06173 -2.35898 0.80989 0.78106 -2.33325 -3.11977 0.04325 -0.00456 -3.12472 3.12510 0.02663 0.01018 -3.08829 -0.00126 3.13632 -3.13459 0.00298 -0.00334 3.13962 3.14042 0.00019 -0.00292 3.13728 -3.14053 -0.00033 -0.00497 -3.13780 3.11498 -0.01785 -0.00631 -3.13409 3.09197 -0.03580 0.00896 -3.13724 -3.14141 -0.00443 -0.00339 -3.14036 3.12435 -0.01263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000021 0.009854 0.002389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.755520e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 5 8 11 7 16 17 4 5 6 7 21 22 10 8 9 23 24 25 14 15 12 26 13 27 13 28 29 18 30 19 31 32 33 34 35 36 37 20 38 20 39 40 1.441 1.3891 1.3937 1.4833 1.4776 1.4775 1.512 1.4172 1.4414 1.554 1.1072 1.103 1.4265 1.4142 1.4822 1.1064 1.1213 1.0875 1.423 1.4229 1.3951 1.0944 1.3853 1.0928 1.4405 1.094 1.0933 1.4117 1.0963 1.4117 1.0956 1.1048 1.1204 1.1053 1.1049 1.1205 1.103 1.4144 1.0961 1.4145 1.096 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-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 5 5 8 7 7 16 4 4 5 3 3 3 7 7 21 1 1 3 3 3 8 2 2 2 4 4 23 1 1 6 6 6 14 5 5 12 1 1 13 10 10 13 11 11 12 9 9 18 9 9 19 2 2 2 32 32 33 2 2 2 35 35 36 14 14 20 15 15 20 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 8 11 11 16 17 17 5 6 6 7 21 22 21 22 22 3 10 10 8 9 9 4 23 24 23 24 24 6 25 25 14 15 15 12 26 26 13 27 27 13 28 28 12 29 29 18 30 30 19 31 31 32 33 34 33 34 34 35 36 37 36 37 37 20 38 38 20 39 39 19 40 40 108.6072 121.3149 130.0753 111.7802 113.2607 111.4158 123.9904 128.7091 106.9208 111.7487 110.9567 110.1532 107.5652 109.3412 106.9208 107.6878 118.0502 134.262 108.326 128.1518 123.5222 112.9915 107.643 112.0117 108.3876 108.7293 106.8304 108.4556 121.7011 129.731 120.4189 121.4531 118.1101 120.4307 118.3665 121.2012 119.8916 116.5357 123.5727 119.7834 120.5215 119.6946 120.5224 118.8381 120.6394 121.0149 118.9927 119.981 120.9218 119.3021 119.7303 109.6973 113.5129 109.6915 107.9353 107.9931 107.846 109.3973 113.0687 110.4813 108.09 107.6505 107.9808 120.2454 119.7527 120.0001 120.3402 119.6644 119.9908 119.3641 120.3156 120.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 11 5 5 11 11 5 5 8 8 16 16 16 17 17 17 7 7 7 17 17 17 7 7 7 16 16 16 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 21 21 21 22 22 22 1 1 3 3 3 3 9 9 3 3 8 8 6 6 15 15 6 6 14 14 5 5 26 26 1 1 27 27 10 10 28 28 9 9 30 30 9 9 31 31 14 14 38 38 15 15 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 5 5 5 5 8 8 8 8 11 11 11 11 7 7 7 7 7 7 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 10 3 10 6 25 6 25 13 27 13 27 4 23 24 4 23 24 32 33 34 32 33 34 35 36 37 35 36 37 7 21 22 7 21 22 1 10 1 10 8 9 8 9 2 23 24 2 23 24 2 23 24 12 26 12 26 1 25 1 25 14 15 14 15 18 30 18 30 19 31 19 31 13 28 13 28 12 29 12 29 11 29 11 29 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 -0.468 179.5199 179.0036 -1.0086 0.5258 177.0244 -178.8842 -2.3855 0.7851 -179.3068 -179.8695 0.0386 -165.7286 -46.0902 71.058 67.4195 -172.9422 -55.794 56.4287 -64.3988 174.8924 -175.7259 63.4465 -57.2622 -178.3042 61.1807 -59.9669 54.6521 -65.863 172.9894 -78.7715 41.2765 159.4768 93.2045 -146.7475 -28.5473 173.687 -6.298 0.2245 -179.7605 -172.9599 7.0002 0.0918 -179.9482 171.2452 52.0361 -63.7418 49.227 -69.982 174.24 -66.5363 174.2547 58.4767 0.6427 -179.8108 -179.3735 0.173 -0.3854 -176.5113 179.6523 3.5264 -135.1243 46.4487 44.8302 -133.5968 -178.75 2.4776 -0.2714 -179.0438 179.0516 1.5206 0.5895 -176.9415 -0.0752 179.6985 -179.6087 0.1651 -0.1854 179.9022 179.9133 0.0009 -0.1698 179.741 -179.9454 -0.0346 -0.2797 -179.7863 178.4806 -1.026 -0.3591 -179.5734 177.1614 -2.053 0.5177 -179.7523 -179.9768 -0.2469 -0.2019 -179.9319 179.0098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:16,17,20,18,19,12,13,14,15,10,4,11,7,8,9,3,6,5,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:40NNC3CC3C3CC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s2s4;s1s6;s6;s5;s1;s10;s11s12;s9;s9;s2;s2;s14;s15;s18s19;s4;s4;s7;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.846354 0.000000 2.286923 3.790869 0.000000 3.727200 2.478858 1.484361 0.000000 1.429382 4.591263 1.411407 2.573585 0.000000 2.258206 4.835831 1.423682 2.605669 2.283518 0.000000 4.453856 1.500675 2.489922 1.543091 3.310107 3.490145 0.000000 1.393468 5.966858 2.304009 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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 1.15922 0.83098 0.83716 0.69809 1.00594 1.00993 1.06954 0.09099 0.13134 0.35399 1.15955 0.83076 0.84366 0.76242 0.96343 0.89824 1.10353 0.12688 0.08270 0.31241 1.17424 0.81388 0.73953 0.41585 0.88811 0.90081 0.84739 -0.07728 -0.07742 0.18891 1.17421 0.81409 0.71859 0.69045 0.91974 0.88644 0.88968 0.22607 0.10166 0.14397 1.17431 0.81382 0.75512 0.39491 0.94757 0.80081 0.84997 -0.07559 -0.09181 0.18069 1.17427 0.81375 0.74601 0.47744 0.91537 0.89670 0.82651 -0.15647 -0.06877 0.22806 1.17440 0.81410 0.73389 0.64061 0.91545 0.81562 0.88009 0.22737 0.06172 0.13184 1.17423 0.81418 0.74408 0.51171 0.80988 0.93051 0.89517 0.06711 0.22466 0.26297 1.17431 0.81378 0.75403 0.46075 0.90984 0.78709 0.92623 -0.09053 0.17924 -0.23853 1.17432 0.81401 0.75224 0.52537 0.92384 0.92335 0.79440 0.02646 0.21374 0.23136 1.17433 0.81422 0.75952 0.45127 0.82738 0.94791 0.83424 0.03640 0.13879 0.21880 1.17434 0.81417 0.75157 0.49198 0.93621 0.89711 0.80028 0.07646 0.05983 0.22037 1.17433 0.81419 0.74921 0.51180 0.93840 0.89513 0.80492 0.12054 -0.00192 0.22216 1.17437 0.81394 0.75270 0.54530 0.91670 0.77822 0.93237 0.09550 0.22647 0.18952 1.17436 0.81393 0.75228 0.54712 0.91611 0.78006 0.93158 0.09149 0.23889 0.18822 1.17430 0.81430 0.73576 0.67844 0.94214 0.85170 0.88327 0.22838 0.14612 0.17498 1.17429 0.81431 0.73478 0.68958 0.80031 0.94710 0.93322 0.09989 0.22507 0.20900 1.17439 0.81411 0.75519 0.51039 0.91486 0.77254 0.93428 0.03162 0.23393 0.08901 1.17438 0.81410 0.75484 0.51314 0.91532 0.77163 0.93540 0.04725 0.21742 0.09710 1.17438 0.81414 0.75467 0.52033 0.92900 0.77841 0.91489 0.15931 0.23390 -0.02801 0.50903 0.26858 0.51455 0.24615 0.51529 0.25803 0.51422 0.27603 0.51935 0.19874 0.51571 0.23242 0.51477 0.24371 0.51807 0.24738 0.51589 0.25949 0.51874 0.23096 0.51881 0.22327 0.51533 0.25695 0.51651 0.28734 0.51483 0.26343 0.51490 0.26198 0.51553 0.28666 0.51585 0.25323 0.51998 0.25148 0.51999 0.24974 0.52001 0.24789 -0.2784 0.4873 1.1833 1.3096 -103.9293 -114.7590 -117.7838 -2.0146 -2.7896 1.6253 8.2281 -2.6016 -5.6265 -2.0146 -2.7896 1.6253 -49.9939 13.6256 -8.2114 -18.8057 26.2685 3.8802 12.5148 21.5059 22.8415 -9.1013 -4359.8699 -3528.8433 -523.8930 -11.9581 48.9114 -210.0379 -88.7916 122.0992 -84.6979 -1285.5575 -895.3269 -690.4816 29.7865 26.6472 -9.9388 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:16,17,20,18,19,12,13,14,15,10,4,11,7,8,9,3,6,5,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:40NNC3CC3C3CC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s2s4;s1s6;s6;s5;s1;s10;s11s12;s9;s9;s2;s2;s14;s15;s18s19;s4;s4;s7;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.868640 0.000000 2.307778 3.857845 0.000000 3.764188 2.532965 1.511967 0.000000 1.441001 4.622669 1.417186 2.586556 0.000000 2.274543 4.901487 1.441414 2.662616 2.296775 0.000000 4.467577 1.483343 2.538138 1.553990 3.331407 3.530611 0.000000 1.389117 5.992775 2.315091 3.788984 2.298595 1.414238 4.549391 0.000000 3.696236 5.269251 2.629499 3.305715 3.745369 1.482219 4.069976 2.551931 0.000000 2.458628 4.810575 2.620209 3.268718 1.426550 3.712857 3.781283 3.627861 5.136716 0.000000 1.393724 6.975968 3.632437 5.015132 2.471154 3.643225 5.617436 2.522883 5.015126 2.837109 0.000000 2.811650 6.107611 3.829763 4.648732 2.448934 4.669466 5.081435 4.184118 6.147318 1.395074 2.453792 0.000000 2.405362 7.084808 4.221269 5.374656 2.833242 4.633391 5.875374 3.741148 6.087775 2.453141 1.385263 1.440546 0.000000 4.412664 6.123934 3.785458 4.490013 4.738813 2.521486 4.917142 3.121951 1.423033 6.140657 5.591398 7.027842 6.782960 0.000000 4.732287 5.318721 3.250561 3.446567 4.527417 2.534280 4.411893 3.724440 1.422890 5.813757 6.072329 6.943452 7.046468 2.440839 0.000000 6.700278 1.477628 4.958764 3.833548 5.516774 5.958033 2.451578 6.913227 6.362392 5.529654 7.677199 6.674316 7.674072 7.019840 6.575399 0.000000 6.721992 1.477523 4.508210 3.089839 5.556936 5.314238 2.472738 6.590616 5.292049 5.960600 7.954701 7.318796 8.219540 6.107819 5.006779 2.441475 0.000000 5.801888 6.892975 5.015608 5.488537 6.081277 3.821650 5.868778 4.486610 2.467422 7.478759 6.973882 8.413743 8.182361 1.411709 2.821219 7.779408 6.599576 0.000000 6.048878 6.182952 4.623259 4.669760 5.917001 3.829369 5.447607 4.925686 2.466141 7.211469 7.366000 8.342828 8.402515 2.819169 1.411684 7.375034 5.589542 2.442042 0.000000 6.506569 6.921415 5.362468 5.568229 6.585048 4.339433 6.102233 5.242463 2.857395 7.949874 7.763572 9.002391 8.910908 2.450512 2.451752 7.943525 6.366199 1.414410 1.414524 0.000000 4.160664 2.680457 2.170119 1.107196 2.813362 3.488828 2.163162 4.452887 4.251390 3.060255 5.260297 4.436842 5.377738 5.515630 4.239412 3.988195 3.336208 6.509858 5.467204 6.494620 0.000000 4.449291 2.838933 2.156823 1.103024 3.455041 2.845047 2.183331 4.172550 2.987477 4.282000 5.778756 5.646371 6.280001 4.207770 2.713334 4.248370 2.828346 4.981011 3.798933 4.818269 1.775794 0.000000 4.154181 2.102186 2.707017 2.173393 3.012074 3.799032 1.106377 4.518843 4.632163 3.171861 5.112856 4.343454 5.194847 5.410858 5.198878 2.567131 3.400782 6.505071 6.325718 6.909885 2.542149 3.083033 0.000000 4.603656 2.168955 2.811107 2.188877 3.747121 3.362168 1.121291 4.410204 3.620804 4.460261 5.806323 5.685379 6.266274 4.197502 4.102627 2.837085 2.742689 5.067282 4.983841 5.414882 3.086538 2.500117 1.788786 0.000000 2.167982 7.001084 3.379839 4.824668 3.332184 2.269145 5.549617 1.087547 2.955716 4.585112 2.861665 4.940864 4.222774 3.130282 4.157339 7.888573 7.532224 4.386281 5.171477 5.273744 5.516036 5.105694 5.527899 5.290310 0.000000 3.446782 4.181421 2.936100 3.046877 2.171725 4.259938 3.440527 4.470218 5.564710 1.094438 3.931402 2.173925 3.456845 6.654284 6.056126 4.883955 5.380814 7.923090 7.425732 8.265456 2.550257 4.081749 2.845839 4.328454 5.492174 0.000000 2.120732 7.896237 4.424861 5.882686 3.435103 4.113997 6.488114 2.777547 5.322974 3.928502 1.092788 3.468931 2.188009 5.688902 6.450024 8.589105 8.811293 7.016037 7.647859 7.901629 6.219446 6.552924 6.030050 6.545246 2.681149 5.022402 0.000000 3.905391 6.557581 4.764769 5.384357 3.444652 5.713067 5.710375 5.277549 7.181765 2.166404 3.436569 1.094008 2.198505 8.087310 7.919511 7.000671 7.840265 9.468014 9.324334 10.028506 5.011004 6.411227 4.894751 6.414905 6.026653 2.517656 4.372151 0.000000 3.389562 8.103389 5.311003 6.461965 3.926519 5.655004 6.919882 4.648869 7.084942 3.445093 2.138994 2.208122 1.093309 7.702834 8.071297 8.616444 9.276469 9.096027 9.410872 9.875723 6.429621 7.371846 6.183488 7.301886 4.966287 4.366998 2.517354 2.539698 0.000000 4.139336 6.428488 3.981130 4.871418 4.674376 2.724085 5.118028 2.903534 2.176988 6.033755 5.163935 6.768631 6.385304 1.096315 3.433819 7.165413 6.615290 2.177526 3.915342 3.442983 5.902407 4.815973 5.408690 4.354796 2.751423 6.654398 5.155681 7.829411 7.232861 0.000000 4.722388 5.057396 3.050019 3.049867 4.298363 2.750085 4.277138 3.960687 2.179649 5.443989 6.045069 6.620461 6.871941 3.434822 1.095600 6.434879 4.758183 3.916025 2.174214 3.441209 3.606896 2.251889 5.074911 4.247398 4.548990 5.572091 6.542548 7.529257 7.909902 4.340602 0.000000 6.405331 2.122382 4.957212 4.037473 5.229244 6.046952 2.675195 6.815863 6.679253 5.019725 7.223976 6.022962 7.067022 7.346644 7.057906 1.104824 3.396660 8.253270 7.992120 8.550409 4.089684 4.694355 2.310111 3.192114 7.801418 4.364479 8.162668 6.243605 7.939865 7.360793 6.898642 0.000000 6.953953 2.181649 5.285847 4.301553 5.925855 6.067198 2.802766 7.015178 6.313297 6.115855 7.957324 7.229862 8.084880 6.753923 6.613713 1.120384 2.784934 7.416537 7.283053 7.663542 4.698954 4.617293 2.971495 2.733851 7.907076 5.621958 8.782656 7.641153 9.022483 6.838703 6.654109 1.799515 0.000000 7.697964 2.122663 5.882522 4.631129 6.451790 6.927309 3.405590 7.931656 7.274735 6.364154 8.666156 7.501984 8.590100 7.971235 7.340609 1.105294 2.671469 8.648772 8.065148 8.692981 4.620530 4.936319 3.582192 3.843224 8.924164 5.600757 9.608311 7.731496 9.517757 8.183746 7.121983 1.787944 1.798873 0.000000 7.725379 2.118582 5.522732 4.057052 6.497105 6.394777 3.418929 7.661446 6.373977 6.751707 8.919302 8.087704 9.086450 7.186445 6.001511 2.646357 1.104944 7.611239 6.497465 7.294641 4.099184 3.813055 4.210891 3.763387 8.619126 6.050427 9.812946 8.505396 10.123626 7.705468 5.686946 3.646248 3.076145 2.395879 0.000000 6.940026 2.176247 4.788111 3.555788 5.932873 5.333683 2.797739 6.627483 5.079919 6.515127 8.214413 7.854117 8.619240 5.664239 4.848036 2.797811 1.120513 6.002220 5.231851 5.801926 4.080256 3.180160 3.756211 2.596792 7.477266 6.074112 8.983061 8.461169 9.680200 6.165074 4.837578 3.813726 2.677559 3.137594 1.801483 0.000000 6.483435 2.130740 4.185413 2.752820 5.335973 4.945441 2.741182 6.282828 4.847275 5.835057 7.762599 7.226851 8.089169 5.817505 4.330005 3.399360 1.102969 6.274540 4.920603 5.879161 2.926059 2.195123 3.761606 3.087999 7.212222 5.295875 8.602001 7.799469 9.166185 6.459488 3.924255 4.230498 3.817838 3.652943 1.782273 1.798645 0.000000 6.501795 7.696539 5.922658 6.439906 6.900940 4.695134 6.671735 5.177773 3.456035 8.291787 7.577832 9.152691 8.824838 2.174888 3.917301 8.454368 7.416896 1.096097 3.437448 2.179982 7.491164 5.988644 7.245076 5.776505 4.924308 8.782956 7.510257 10.212830 9.683325 2.503557 5.012058 8.913783 7.976503 9.336638 8.409540 6.720841 7.187769 0.000000 6.889339 6.546415 5.326557 5.170211 6.642892 4.706266 6.011255 5.842703 3.454399 7.860762 8.209286 9.036825 9.184251 3.915130 2.173854 7.794412 5.765900 3.437249 1.096025 2.179924 5.827031 4.177332 6.964428 5.655296 6.128079 7.975272 8.534046 9.975653 10.202761 5.011336 2.497689 8.490264 7.766948 8.367853 6.551896 5.469828 4.980444 4.346399 0.000000 7.593746 7.742285 6.438912 6.559506 7.677339 5.435134 7.034422 6.313516 3.953105 9.035790 8.836173 10.097515 9.998833 3.444382 3.445306 8.722562 7.045783 2.183045 2.183192 1.095711 7.466318 5.746187 7.883310 6.313196 6.282215 9.325515 8.936054 11.121478 10.955273 4.349229 4.346352 9.399338 8.383079 9.410524 7.895961 6.402168 6.566900 2.515540 2.515556 0.000000 0.3511563 0.2638725 0.1636819 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= 233 233 234 234 234 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 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= 11454 LenP2D= 36522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.70D-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= 232 232 234 234 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.951627693492 -806.024793185892 -0.073165492400 -806.197205304190 -0.172412118298 -805.602415035408 0.594790268782 -806.220042316230 -0.617627280822 -806.281416839860 -0.061374523630 -806.283142936662 -0.001726096802 -806.283266615081 -0.000123678419 -806.283300290769 -0.000033675688 -806.283367188927 -0.000066898158 -806.283367109237 0.000000079691 -806.283367680336 -0.000000571100 -806.283367802251 -0.000000121915 -806.283367822460 -0.000000020209 -806.283367823444 -0.000000000984 -806.283367823566 -0.000000000122 -806.283367823573 -0.000000000007 -806.283367824 17 8.026831143700e+02 -4.776144732368e+03 1.715439076520e+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. -1.09544638e-01 1.91702705e-01 4.65543173e-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 -0.005709853 0.012637868 0.006200481 0.007261886 -0.001281914 0.018930830 -0.005660424 0.006063770 -0.005536407 0.003812092 -0.003540595 -0.006364223 0.001003426 -0.001941720 -0.000778428 -0.007041296 0.004026692 0.002541098 -0.003959526 -0.010452052 -0.012675615 -0.001455197 -0.013207177 -0.001975204 -0.007625837 -0.001875587 0.000730356 0.022504532 -0.003164543 -0.004018469 0.012238735 0.004478005 -0.000002026 -0.020867292 0.001790129 0.003364453 -0.011080747 -0.005940933 -0.000825915 -0.000964540 0.001847064 0.004891452 -0.000010129 -0.002832292 -0.005198737 -0.005834240 -0.000689168 -0.015153381 -0.010983111 -0.001482233 -0.013025359 0.004817643 0.003330188 0.008858396 0.005073394 -0.000086076 -0.009457517 0.009940389 0.002834756 -0.000101535 0.001117060 -0.002397137 0.004582999 -0.002582927 -0.000309295 0.003086915 0.002726086 -0.000813372 -0.002927388 0.004064271 0.000710768 0.002522134 -0.002961524 0.010386146 0.003433988 -0.000578442 -0.002639944 -0.001082828 0.001175682 0.001243875 0.000343321 -0.002432437 -0.003601607 -0.001098264 -0.002167944 0.003391037 0.001557988 -0.003005045 -0.000858751 0.003861358 -0.002770365 -0.000421162 -0.003591351 -0.002274959 0.000516961 0.001273718 0.005742508 0.003166058 0.009015008 0.001876021 -0.002068335 -0.000736325 0.000914464 -0.002490400 -0.000501798 0.003961708 0.001885343 0.010341875 0.001030008 0.000539581 -0.000330181 0.002644049 0.001298689 0.004382493 0.002566426 0.000354466 -0.004449355 0.005495458 0.001592898 -0.000088560 0.022504532 0.006022593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.291226993123 -806.291275016508 -0.000048023385 -806.291274929792 0.000000086716 -806.291275176675 -0.000000246884 -806.291275227682 -0.000000051007 -806.291275235765 -0.000000008083 -806.291275235920 -0.000000000155 -806.291275235943 -0.000000000023 -806.291275235997 -0.000000000053 -806.291275236 9 8.020768112272e+02 -4.749235069664e+03 1.702259162212e+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 -14.067718 -13.980494 -9.946046 -9.933609 -9.918864 -9.914994 -9.911285 -9.911260 -9.908175 -9.907333 -9.903896 -9.903855 -9.903757 -9.903023 -9.902709 -9.901421 -9.901180 -9.901172 -9.894766 -9.889473 -0.919062 -0.825798 -0.779085 -0.760792 -0.738244 -0.695146 -0.684065 -0.670571 -0.653443 -0.632002 -0.627459 -0.587136 -0.577181 -0.551640 -0.541760 -0.525035 -0.509862 -0.501890 -0.465012 -0.457774 -0.434611 -0.427249 -0.416080 -0.414749 -0.406215 -0.399062 -0.395470 -0.392927 -0.389732 -0.380499 -0.369623 -0.365044 -0.352476 -0.341169 -0.336401 -0.331865 -0.320015 -0.319359 -0.317142 -0.311305 -0.302845 -0.302307 -0.296872 -0.287159 -0.279401 -0.260543 -0.233602 -0.222999 -0.191807 -0.163171 -0.151864 -0.060771 -0.038371 -0.034903 -0.017084 0.039493 0.076567 0.084752 0.090366 0.093144 0.100180 0.104678 0.109401 0.113127 0.117351 0.121949 0.126767 0.130030 0.135062 0.140437 0.142156 0.148904 0.152761 0.156513 0.164154 0.166343 0.173418 0.179011 0.182178 0.194279 0.196415 0.203254 0.211634 0.214204 0.216200 0.222499 0.231745 0.233977 0.244266 0.250753 0.252824 0.258022 0.263013 0.269069 0.275273 0.284561 0.288832 0.291438 0.301653 0.303446 0.308765 0.312994 0.321648 0.326353 0.331682 0.340592 0.346090 0.349753 0.355289 0.358697 0.360717 0.364370 0.369537 0.371855 0.374748 0.381995 0.388322 0.389541 0.391553 0.396317 0.402420 0.406087 0.415040 0.419201 0.425141 0.435755 0.448529 0.449495 0.457356 0.460975 0.471073 0.474446 0.505636 0.507590 0.517822 0.532412 0.543058 0.546946 0.559124 0.583599 0.586399 0.596108 0.606170 0.613255 0.621659 0.628623 0.639266 0.653580 0.661456 0.671162 0.682598 0.700680 0.727870 0.739179 0.749186 0.783019 0.812752 0.844153 0.859647 0.874214 0.883393 0.901873 0.917238 0.921949 0.930336 0.939485 0.942830 0.951090 0.965362 0.980102 0.999152 1.001203 1.021252 1.043891 1.048254 1.066125 1.068695 1.079878 1.109099 1.113582 1.129237 1.137913 1.140359 1.151975 1.180454 1.184597 1.213337 1.227500 1.254720 1.257243 1.287894 1.289082 1.316027 1.359215 1.398340 1.420770 1.443852 1.488492 1.504512 1.522309 22.308268 22.411192 22.483964 22.530776 22.536252 22.559269 22.578503 22.598108 22.606694 22.628547 22.636084 22.668983 22.683658 22.695553 22.723859 22.756885 22.782169 22.820554 31.492902 31.536042 22.044675 22.050173 15.955965 15.953539 15.954475 15.954162 15.954427 15.955776 15.958390 15.956318 15.952907 15.955893 15.955505 15.956323 15.957778 15.954396 15.954549 15.957707 15.954049 15.956217 1.856807 1.745180 1.501264 1.520848 1.627624 1.623047 1.506739 1.604549 1.683102 1.642866 1.417312 1.489905 1.581924 1.477747 1.461409 1.587060 1.458507 1.314376 1.300824 1.100306 1.371841 1.291083 1.120997 1.159742 1.283763 1.270448 1.285577 1.254686 1.266671 1.179441 1.190146 1.335879 1.281387 1.265677 1.066724 1.289399 1.337251 1.148634 1.157266 1.225517 1.423966 1.450093 1.361868 1.102509 1.261864 1.226996 1.198832 1.134696 1.317965 1.344033 1.638837 1.445847 1.517801 1.368308 1.534873 1.595972 1.146725 1.369094 1.554974 1.204378 1.263677 1.554030 1.355483 1.387844 1.185108 1.186176 1.265260 1.207790 1.144382 1.239728 1.197452 1.103230 1.271938 1.157649 1.267476 1.381644 1.279717 1.252444 1.373604 1.260472 0.992582 1.355334 1.043356 1.309645 1.693709 1.175405 1.149877 1.378453 1.323309 1.367489 1.268938 1.431425 1.504074 1.298279 1.574094 1.593377 1.516160 1.597599 1.577278 1.577798 1.568049 1.491394 1.377587 1.611648 1.488336 1.662400 1.698340 1.443707 1.709216 1.910911 1.529518 1.949119 1.697994 1.732827 1.847706 1.900684 1.815145 1.860335 1.650856 1.947442 1.785148 1.859529 2.151507 1.737376 1.840623 1.885388 2.324165 1.924419 1.976798 2.087050 2.027566 1.949253 2.173486 2.294799 1.922779 1.887055 1.937797 2.215876 2.295052 1.968004 1.855137 2.437458 1.971484 3.086547 2.959816 2.220639 2.518469 2.364272 1.955325 2.733266 2.358101 2.308056 2.414868 2.448011 2.156951 2.339464 2.333633 2.793257 2.628543 2.639373 2.823278 2.841340 2.855108 2.621443 2.975131 2.940484 2.772942 2.921044 2.944232 2.970424 2.861141 2.815470 2.691952 2.668443 2.984738 2.758867 2.799833 2.823998 2.763347 2.688819 2.680875 2.606377 2.730587 2.616217 2.595177 2.633501 2.814245 2.899567 2.787715 2.790710 2.751491 2.708159 2.751243 2.925978 3.066494 3.287867 3.098111 3.503628 3.198738 3.578807 57.407896 57.404582 57.407997 57.404313 57.388151 57.405808 57.409441 57.400541 57.399996 57.405085 57.401608 57.400458 57.396325 57.391071 57.396010 57.391687 57.381965 57.390420 80.073051 80.072152 8.020768112272D+02 PT2933.600S Tue Nov 7 06:24:10 2017 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 -0.187169 -0.083573 0.185977 -0.564888 0.250193 0.147129 -0.395073 -0.434494 0.323796 -0.379103 -0.202861 -0.222324 -0.228767 -0.425089 -0.434053 -0.629388 -0.627539 -0.230316 -0.240604 -0.251019 0.222392 0.239296 0.226676 0.209752 0.281913 0.251862 0.241514 0.234547 0.224621 0.250298 0.257911 0.227717 0.196151 0.221745 0.223127 0.197805 0.230923 0.228545 0.230273 0.232101 0.00000 -9.91499 -9.91128 -9.91126 -9.90817 -9.90733 -9.90390 -9.90386 -9.90376 -9.90302 -9.90271 -9.90142 -9.90118 -9.90117 -9.89477 -9.88947 -0.91906 -0.82580 -0.77909 -0.76079 -0.73824 -0.69515 -0.68406 -0.67057 -0.65344 -0.63200 -0.62746 -0.58714 -0.57718 -0.55164 -0.54176 -0.52503 -0.50986 -0.50189 -0.46501 -0.45777 -0.43461 -0.42725 -0.41608 -0.41475 -0.40622 -0.39906 -0.39547 -0.39293 -0.38973 -0.38050 -0.36962 -0.36504 -0.35248 -0.34117 -0.33640 -0.33187 -0.32001 -0.31936 -0.31714 -0.31130 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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 1.15923 0.83097 0.83766 0.69695 1.00917 1.01503 1.06082 0.08427 0.15068 0.34127 1.15941 0.83093 0.83360 0.73026 1.00832 0.91813 1.07990 0.16023 0.08970 0.26472 1.17427 0.81392 0.73674 0.44441 0.88050 0.88774 0.84712 -0.06741 -0.07788 0.18076 1.17423 0.81410 0.71809 0.69949 0.92143 0.87445 0.88904 0.21146 0.10510 0.14832 1.17434 0.81383 0.75553 0.40362 0.94691 0.80044 0.84103 -0.08212 -0.06757 0.16153 1.17430 0.81379 0.74443 0.50451 0.90661 0.88796 0.82501 -0.14956 -0.06763 0.21135 1.17439 0.81413 0.73318 0.63289 0.92072 0.81133 0.87948 0.22960 0.05114 0.12666 1.17424 0.81419 0.74342 0.52141 0.81146 0.92136 0.89424 0.07115 0.20747 0.25358 1.17436 0.81381 0.75255 0.48607 0.89669 0.79580 0.90577 -0.07882 0.14968 -0.22799 1.17434 0.81404 0.75110 0.54219 0.91390 0.91255 0.79946 0.02634 0.21325 0.23445 1.17433 0.81425 0.75970 0.45127 0.82778 0.93860 0.83879 0.03945 0.14399 0.21630 1.17437 0.81420 0.75128 0.50575 0.92518 0.88732 0.80089 0.08101 0.07146 0.21141 1.17435 0.81422 0.74915 0.52056 0.93159 0.88520 0.80817 0.12047 0.00821 0.21267 1.17439 0.81399 0.75149 0.56174 0.90977 0.78888 0.91153 0.09911 0.21551 0.17916 1.17439 0.81397 0.75116 0.56409 0.90547 0.79218 0.91275 0.08511 0.24002 0.18573 1.17431 0.81432 0.73464 0.68067 0.94106 0.86166 0.86792 0.22635 0.15259 0.16275 1.17429 0.81434 0.73360 0.69299 0.81011 0.94584 0.91947 0.10818 0.22056 0.20136 1.17442 0.81414 0.75422 0.52700 0.90308 0.78771 0.91297 0.02459 0.23173 0.10396 1.17442 0.81412 0.75410 0.52753 0.90724 0.78269 0.91426 0.07067 0.19551 0.10207 1.17442 0.81417 0.75425 0.53485 0.92023 0.78900 0.89364 0.15440 0.21613 -0.00293 0.51067 0.27197 0.51707 0.25081 0.51726 0.25579 0.51019 0.29295 0.51312 0.21861 0.51394 0.23770 0.51421 0.24744 0.51496 0.25233 0.51361 0.26329 0.51593 0.24408 0.51665 0.23984 0.51393 0.26137 0.50892 0.30419 0.51342 0.26647 0.51344 0.26908 0.50803 0.30299 0.51581 0.25171 0.51638 0.25991 0.51649 0.25832 0.51614 0.25598 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 -0.186045 -0.075209 0.179833 -0.555702 0.252455 0.149227 -0.373527 -0.412519 0.332080 -0.381619 -0.204472 -0.222893 -0.224585 -0.405556 -0.424871 -0.616275 -0.620759 -0.233821 -0.242600 -0.248158 0.217367 0.232117 0.226957 0.196864 0.268269 0.248363 0.238355 0.232703 0.223103 0.239989 0.243515 0.224705 0.186884 0.220110 0.217480 0.188975 0.232480 0.223711 0.225191 0.227878 0.00000 -1.61831268e-01 1.92423483e-01 4.14543821e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4113 0.4891 1.0537 1.2323 -104.5126 -114.6307 -118.0347 -2.0472 -3.9881 4.2284 7.8801 -2.2380 -5.6421 -2.0472 -3.9881 4.2284 -53.3276 13.5042 -10.7350 -14.0738 27.5100 0.7552 8.9289 20.0381 26.8449 -6.1411 -4393.3222 -3705.9318 -558.2121 -37.2335 33.6880 -250.1295 -126.1105 119.3145 -130.8395 -1313.6638 -904.7103 -713.4150 27.2049 37.6311 -30.7023 0 -806.2912752 6.397E-9 3.986E-5 5.8586275,-1.6638999,-4.1947275,-1.5220667,-2.9650732,3.143739 C01 [X(C18H20N2)] -0.1618313 0.1924235 0.4145438 @ -0.000006675 0.000069741 -0.000031247 -0.000034911 0.000053615 0.000029112 0.000013830 -0.000078626 0.000004453 0.000062537 -0.000059615 -0.000022793 -0.000078295 0.000012197 -0.000010458 -0.000103852 0.000091888 0.000008342 -0.000030425 0.000025478 -0.000034443 0.000065499 -0.000111813 0.000003993 0.000044638 0.000031316 0.000007959 0.000155001 0.000031793 -0.000002596 0.000004503 -0.000005165 -0.000032622 -0.000110467 0.000003566 0.000020964 -0.000005166 -0.000034955 -0.000021611 0.000029280 -0.000017362 -0.000013100 0.000019474 0.000001335 0.000009922 -0.000119603 -0.000090782 -0.000016013 0.000027731 -0.000026940 -0.000145809 -0.000003135 0.000007330 0.000006827 0.000018144 -0.000013707 -0.000016268 -0.000005975 0.000001071 -0.000001966 -0.000027151 -0.000010129 0.000061793 -0.000015669 0.000017993 -0.000009995 -0.000009760 -0.000006407 -0.000010517 0.000028226 -0.000027524 0.000014147 -0.000027597 0.000024621 0.000028698 -0.000018731 -0.000006876 -0.000009334 0.000020238 0.000013980 0.000006252 0.000005432 -0.000003730 -0.000007809 0.000003789 0.000027197 0.000013890 -0.000018011 -0.000001351 0.000015398 -0.000007856 -0.000012003 -0.000014211 0.000016628 0.000016689 0.000002221 0.000056337 0.000020786 0.000049595 0.000012564 0.000025978 -0.000003876 -0.000013602 0.000008527 0.000018122 0.000031535 0.000021503 0.000069125 -0.000002162 0.000007988 0.000025235 0.000003345 -0.000002164 0.000012490 0.000001207 -0.000007128 -0.000009422 0.000019103 0.000001687 0.000005550 244.2059999999999 AuxInfo=1/0/N:16,17,20,18,19,12,13,14,15,10,4,11,7,8,9,3,6,5,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:40NNC3CC3C3CC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s2s4;s1s6;s6;s5;s1;s10;s11s12;s9;s9;s2;s2;s14;s15;s18s19;s4;s4;s7;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000202883 EM64L-G09RevD.01 7-Nov-2017 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:16,17,20,18,19,12,13,14,15,10,4,11,7,8,9,3,6,5,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:40NNC3CC3C3CC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s2s4;s1s6;s6;s5;s1;s10;s11s12;s9;s9;s2;s2;s14;s15;s18s19;s4;s4;s7;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12496.inp" -scrdir="/scratch/" chk=000202883-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202883 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| 0.000161 0.000050 0.097466 0.027287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.149031e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1438.6078038124 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:16,17,20,18,19,12,13,14,15,10,4,11,7,8,9,3,6,5,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:40NNC3CC3C3CC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s2s4;s1s6;s6;s5;s1;s10;s11s12;s9;s9;s2;s2;s14;s15;s18s19;s4;s4;s7;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.868640 0.000000 2.307779 3.857844 0.000000 3.764188 2.532965 1.511967 0.000000 1.441000 4.622669 1.417186 2.586556 0.000000 2.274544 4.901487 1.441414 2.662617 2.296775 0.000000 4.467576 1.483343 2.538137 1.553990 3.331407 3.530611 0.000000 1.389118 5.992775 2.315092 3.788985 2.298594 1.414238 4.549392 0.000000 3.696236 5.269251 2.629499 3.305715 3.745368 1.482218 4.069975 2.551931 0.000000 2.458628 4.810575 2.620209 3.268718 1.426550 3.712857 3.781283 3.627861 5.136716 0.000000 1.393724 6.975968 3.632438 5.015132 2.471155 3.643225 5.617436 2.522884 5.015126 2.837109 0.000000 2.811649 6.107610 3.829763 4.648732 2.448934 4.669466 5.081435 4.184118 6.147317 1.395075 2.453792 0.000000 2.405361 7.084807 4.221269 5.374655 2.833241 4.633391 5.875374 3.741147 6.087774 2.453141 1.385263 1.440546 0.000000 4.412665 6.123933 3.785458 4.490013 4.738813 2.521486 4.917142 3.121951 1.423033 6.140657 5.591398 7.027842 6.782960 0.000000 4.732288 5.318721 3.250561 3.446567 4.527417 2.534281 4.411893 3.724440 1.422891 5.813757 6.072329 6.943453 7.046468 2.440839 0.000000 6.700278 1.477628 4.958764 3.833549 5.516774 5.958033 2.451578 6.913227 6.362392 5.529655 7.677200 6.674316 7.674072 7.019840 6.575399 0.000000 6.721992 1.477523 4.508210 3.089839 5.556936 5.314238 2.472738 6.590617 5.292049 5.960600 7.954701 7.318796 8.219540 6.107818 5.006779 2.441475 0.000000 5.801889 6.892975 5.015608 5.488537 6.081277 3.821650 5.868778 4.486611 2.467423 7.478759 6.973882 8.413743 8.182361 1.411709 2.821219 7.779408 6.599576 0.000000 6.048878 6.182952 4.623259 4.669759 5.917000 3.829368 5.447607 4.925686 2.466142 7.211469 7.366000 8.342828 8.402514 2.819169 1.411684 7.375034 5.589542 2.442042 0.000000 6.506569 6.921415 5.362468 5.568229 6.585048 4.339433 6.102233 5.242463 2.857395 7.949874 7.763572 9.002391 8.910908 2.450512 2.451752 7.943525 6.366199 1.414410 1.414524 0.000000 4.160663 2.680457 2.170118 1.107196 2.813362 3.488828 2.163162 4.452887 4.251390 3.060255 5.260297 4.436842 5.377738 5.515630 4.239412 3.988195 3.336208 6.509857 5.467203 6.494620 0.000000 4.449291 2.838932 2.156823 1.103024 3.455041 2.845047 2.183331 4.172551 2.987477 4.281999 5.778757 5.646371 6.280001 4.207770 2.713334 4.248370 2.828346 4.981011 3.798933 4.818269 1.775794 0.000000 4.154180 2.102186 2.707017 2.173393 3.012074 3.799032 1.106377 4.518843 4.632162 3.171861 5.112856 4.343454 5.194846 5.410858 5.198877 2.567131 3.400782 6.505071 6.325717 6.909885 2.542150 3.083033 0.000000 4.603656 2.168955 2.811106 2.188877 3.747120 3.362168 1.121291 4.410203 3.620803 4.460260 5.806323 5.685378 6.266273 4.197501 4.102627 2.837085 2.742690 5.067282 4.983841 5.414882 3.086538 2.500117 1.788785 0.000000 2.167982 7.001083 3.379839 4.824668 3.332183 2.269145 5.549617 1.087547 2.955715 4.585112 2.861665 4.940864 4.222774 3.130282 4.157339 7.888574 7.532224 4.386281 5.171476 5.273745 5.516036 5.105694 5.527899 5.290310 0.000000 3.446782 4.181421 2.936100 3.046877 2.171725 4.259938 3.440526 4.470218 5.564709 1.094438 3.931403 2.173925 3.456845 6.654284 6.056126 4.883955 5.380814 7.923090 7.425731 8.265456 2.550258 4.081748 2.845838 4.328454 5.492174 0.000000 2.120732 7.896236 4.424861 5.882686 3.435102 4.113996 6.488113 2.777546 5.322973 3.928502 1.092787 3.468931 2.188009 5.688902 6.450025 8.589105 8.811293 7.016037 7.647859 7.901629 6.219445 6.552924 6.030049 6.545245 2.681149 5.022401 0.000000 3.905391 6.557581 4.764770 5.384357 3.444653 5.713068 5.710375 5.277550 7.181764 2.166405 3.436570 1.094008 2.198505 8.087311 7.919511 7.000671 7.840266 9.468014 9.324334 10.028506 5.011005 6.411227 4.894751 6.414905 6.026654 2.517657 4.372151 0.000000 3.389562 8.103389 5.311004 6.461965 3.926519 5.655005 6.919883 4.648869 7.084942 3.445093 2.138994 2.208122 1.093310 7.702834 8.071298 8.616445 9.276470 9.096028 9.410872 9.875724 6.429621 7.371846 6.183489 7.301886 4.966288 4.366998 2.517354 2.539699 0.000000 4.139337 6.428488 3.981131 4.871418 4.674376 2.724085 5.118029 2.903535 2.176988 6.033756 5.163936 6.768631 6.385304 1.096316 3.433820 7.165413 6.615290 2.177526 3.915342 3.442984 5.902408 4.815974 5.408689 4.354796 2.751424 6.654398 5.155681 7.829412 7.232862 0.000000 4.722389 5.057397 3.050019 3.049867 4.298363 2.750085 4.277138 3.960687 2.179649 5.443989 6.045069 6.620461 6.871940 3.434822 1.095600 6.434879 4.758183 3.916026 2.174214 3.441209 3.606896 2.251889 5.074911 4.247398 4.548990 5.572091 6.542548 7.529257 7.909902 4.340603 0.000000 6.405331 2.122382 4.957212 4.037474 5.229244 6.046952 2.675195 6.815863 6.679253 5.019725 7.223977 6.022962 7.067022 7.346644 7.057906 1.104825 3.396661 8.253270 7.992120 8.550409 4.089684 4.694354 2.310111 3.192114 7.801418 4.364479 8.162668 6.243605 7.939865 7.360793 6.898642 0.000000 6.953953 2.181649 5.285846 4.301553 5.925856 6.067198 2.802766 7.015178 6.313296 6.115855 7.957325 7.229862 8.084879 6.753923 6.613713 1.120384 2.784934 7.416537 7.283052 7.663542 4.698955 4.617292 2.971495 2.733851 7.907075 5.621958 8.782655 7.641153 9.022483 6.838703 6.654109 1.799516 0.000000 7.697963 2.122663 5.882521 4.631128 6.451790 6.927309 3.405590 7.931655 7.274734 6.364154 8.666156 7.501984 8.590100 7.971234 7.340609 1.105293 2.671469 8.648771 8.065148 8.692980 4.620530 4.936318 3.582192 3.843224 8.924163 5.600756 9.608310 7.731496 9.517757 8.183745 7.121983 1.787944 1.798873 0.000000 7.725379 2.118582 5.522732 4.057051 6.497105 6.394777 3.418929 7.661446 6.373977 6.751707 8.919302 8.087704 9.086449 7.186445 6.001510 2.646357 1.104944 7.611238 6.497465 7.294640 4.099184 3.813054 4.210890 3.763387 8.619126 6.050426 9.812945 8.505396 10.123626 7.705468 5.686946 3.646248 3.076145 2.395878 0.000000 6.940026 2.176248 4.788110 3.555788 5.932873 5.333683 2.797740 6.627484 5.079919 6.515127 8.214414 7.854118 8.619240 5.664238 4.848036 2.797812 1.120513 6.002220 5.231850 5.801925 4.080257 3.180160 3.756212 2.596793 7.477266 6.074112 8.983060 8.461169 9.680201 6.165074 4.837578 3.813727 2.677559 3.137594 1.801483 0.000000 6.483435 2.130741 4.185412 2.752819 5.335973 4.945442 2.741182 6.282828 4.847275 5.835057 7.762599 7.226851 8.089169 5.817505 4.330004 3.399361 1.102970 6.274540 4.920602 5.879161 2.926058 2.195123 3.761606 3.088000 7.212222 5.295875 8.602000 7.799469 9.166186 6.459488 3.924255 4.230499 3.817839 3.652943 1.782273 1.798645 0.000000 6.501795 7.696538 5.922658 6.439906 6.900939 4.695134 6.671734 5.177773 3.456035 8.291787 7.577833 9.152691 8.824837 2.174888 3.917300 8.454368 7.416896 1.096096 3.437448 2.179982 7.491163 5.988644 7.245076 5.776505 4.924308 8.782955 7.510257 10.212830 9.683325 2.503557 5.012058 8.913783 7.976502 9.336637 8.409540 6.720841 7.187768 0.000000 6.889339 6.546415 5.326556 5.170211 6.642891 4.706266 6.011255 5.842703 3.454399 7.860762 8.209285 9.036825 9.184250 3.915130 2.173853 7.794412 5.765900 3.437249 1.096024 2.179923 5.827031 4.177332 6.964428 5.655296 6.128078 7.975271 8.534046 9.975653 10.202761 5.011336 2.497688 8.490264 7.766948 8.367853 6.551896 5.469827 4.980444 4.346399 0.000000 7.593746 7.742285 6.438911 6.559506 7.677338 5.435133 7.034423 6.313515 3.953105 9.035790 8.836173 10.097515 9.998832 3.444381 3.445306 8.722562 7.045783 2.183045 2.183192 1.095711 7.466317 5.746188 7.883310 6.313196 6.282214 9.325514 8.936053 11.121478 10.955273 4.349228 4.346352 9.399339 8.383079 9.410524 7.895961 6.402168 6.566901 2.515539 2.515556 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:16,17,20,18,19,12,13,14,15,10,4,11,7,8,9,3,6,5,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:40NNC3CC3C3CC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s2s4;s1s6;s6;s5;s1;s10;s11s12;s9;s9;s2;s2;s14;s15;s18s19;s4;s4;s7;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3511563 0.2638725 0.1636819 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= 11454 LenP2D= 36522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.70D-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= 232 232 232 232 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.979280451755 -806.046328531606 -0.067048079851 -806.206965111171 -0.160636579565 -805.662155619024 0.544809492147 -806.234769750582 -0.572614131558 -806.289466169640 -0.054696419058 -806.291284888397 -0.001818718757 -806.291410469490 -0.000125581093 -806.291439373840 -0.000028904350 -806.291253749915 0.000185623925 -806.291253540615 0.000000209299 -806.291254299111 -0.000000758496 -806.291254396052 -0.000000096941 -806.291254417858 -0.000000021805 -806.291254419603 -0.000000001745 -806.291254419816 -0.000000000213 -806.291254419787 0.000000000030 -806.291254419777 0.000000000010 -806.291254420 18 8.020769875501e+02 -4.749235471049e+03 1.702259425267e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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. 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208065. 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. Solving linear equations simultaneously, MaxMat= 0. 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= 8.07D+02 1.65D+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= 1.39D+02 2.80D+00. 120 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 7.09D-01 7.49D-02. 120 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 2.04D-04 1.29D-03. 77 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 5.14D-08 1.71D-05. 8 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 4.08D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.49D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 568 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.866 3.458 193.467 1.641 -26.818 140.254 608.463 17.604 338.900 4.505 -87.824 270.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3648.300S Tue Nov 7 06:39:42 2017 -14.06771 -13.98049 -9.94605 -9.93359 -9.91887 -9.91499 -9.91129 -9.91126 -9.90817 -9.90733 -9.90388 -9.90386 -9.90376 -9.90302 -9.90271 -9.90142 -9.90118 -9.90117 -9.89474 -9.88946 -0.91906 -0.82579 -0.77909 -0.76079 -0.73824 -0.69514 -0.68406 -0.67057 -0.65344 -0.63200 -0.62746 -0.58713 -0.57718 -0.55164 -0.54176 -0.52503 -0.50986 -0.50189 -0.46501 -0.45778 -0.43461 -0.42725 -0.41608 -0.41475 -0.40621 -0.39906 -0.39547 -0.39292 -0.38973 -0.38050 -0.36962 -0.36504 -0.35248 -0.34116 -0.33640 -0.33186 -0.32001 -0.31936 -0.31714 -0.31130 -0.30284 -0.30231 -0.29687 -0.28716 -0.27940 -0.26054 -0.23360 -0.22300 -0.19180 -0.16317 -0.15186 -0.06077 -0.03837 -0.03489 -0.01709 0.03951 0.07658 0.08476 0.09037 0.09316 0.10019 0.10469 0.10940 0.11313 0.11735 0.12195 0.12677 0.13004 0.13506 0.14047 0.14216 0.14893 0.15278 0.15652 0.16416 0.16635 0.17342 0.17902 0.18219 0.19430 0.19642 0.20327 0.21163 0.21422 0.21621 0.22252 0.23177 0.23399 0.24428 0.25076 0.25283 0.25803 0.26302 0.26909 0.27531 0.28458 0.28885 0.29145 0.30171 0.30343 0.30881 0.31300 0.32165 0.32639 0.33168 0.34059 0.34609 0.34977 0.35532 0.35871 0.36072 0.36439 0.36958 0.37184 0.37476 0.38201 0.38831 0.38956 0.39156 0.39636 0.40245 0.40613 0.41504 0.41925 0.42514 0.43575 0.44855 0.44951 0.45739 0.46101 0.47107 0.47451 0.50564 0.50759 0.51784 0.53248 0.54305 0.54697 0.55915 0.58365 0.58639 0.59616 0.60620 0.61324 0.62167 0.62863 0.63926 0.65356 0.66145 0.67117 0.68256 0.70069 0.72791 0.73919 0.74918 0.78302 0.81276 0.84416 0.85964 0.87423 0.88340 0.90188 0.91724 0.92195 0.93034 0.93948 0.94281 0.95108 0.96538 0.98010 0.99916 1.00120 1.02128 1.04389 1.04829 1.06614 1.06871 1.07990 1.10910 1.11357 1.12925 1.13791 1.14036 1.15199 1.18052 1.18464 1.21333 1.22757 1.25474 1.25727 1.28791 1.28908 1.31606 1.35924 1.39837 1.42084 1.44385 1.48853 1.50453 1.52234 22.30827 22.41119 22.48397 22.53078 22.53626 22.55927 22.57851 22.59811 22.60670 22.62855 22.63608 22.66899 22.68366 22.69556 22.72387 22.75689 22.78217 22.82057 31.49291 31.53605 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 -0.186158 -0.075251 0.179644 -0.555683 0.252602 0.149482 -0.373323 -0.412433 0.332019 -0.381552 -0.204477 -0.222937 -0.224599 -0.405572 -0.424933 -0.616240 -0.620749 -0.233757 -0.242655 -0.248185 0.217347 0.232072 0.226896 0.196818 0.268234 0.248399 0.238330 0.232728 0.223122 0.239991 0.243472 0.224682 0.186868 0.220104 0.217473 0.188963 0.232474 0.223684 0.225222 0.227879 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 -0.186158 -0.075251 0.179644 -0.106263 0.252602 0.149482 0.050391 -0.144199 0.332019 -0.133153 0.033853 0.009791 -0.001477 -0.165582 -0.181461 0.015414 0.018161 -0.010073 -0.017433 -0.020307 0.00000 1.35874046e-01 -2.64163105e-01 3.83096610e-01 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