Gaussian 09 GINC-KIMIK2034 CBGUSER 000037358 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.19929999999988 0 1 AuxInfo=1/0/N:17,18,19,14,13,11,12,15,5,3,10,16,8,6,4,7,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38NC3CC3CC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s2;s2;s6s8;s7;s4;s7;s6;s11s12;s9;s1s10;s8;s13;s15s18;s3;s3;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18429.inp" -scrdir="/scratch/" chk=000037358.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000037358 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 16 37 38 4 7 8 4 5 20 21 11 6 22 23 9 13 10 12 9 17 15 16 24 25 14 26 14 27 18 28 29 19 30 31 32 33 34 19 35 36 1.459 1.0193 1.0192 1.4048 1.4032 1.4781 1.5072 1.5294 1.0976 1.0973 1.402 1.5185 1.0986 1.0988 1.4126 1.413 1.4967 1.3946 1.4871 1.3475 1.4126 1.5321 1.0909 1.1003 1.3949 1.0871 1.3925 1.087 1.3932 1.0887 1.0861 1.3945 1.0888 1.0956 1.0961 1.0867 1.0861 1.386 1.0857 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 37 4 4 7 4 4 4 5 5 20 2 2 3 3 3 3 6 6 22 5 5 9 2 2 10 2 2 9 6 6 8 7 7 7 16 16 24 4 4 14 7 7 14 6 6 18 11 11 12 9 9 19 1 1 1 10 10 31 8 8 33 13 13 19 15 15 18 1 1 1 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 37 38 38 7 8 8 5 20 21 20 21 21 3 11 11 6 22 23 22 23 23 9 13 13 10 12 12 9 17 17 8 15 15 16 24 25 24 25 25 14 26 26 14 27 27 18 28 28 12 29 29 19 30 30 10 31 32 31 32 32 33 34 34 19 35 35 18 36 36 109.5961 109.3488 106.28 119.6945 119.4429 120.8618 111.8586 109.3132 110.03 108.4215 111.2835 105.7188 120.1361 119.4082 120.455 119.0583 109.1901 106.3492 107.4908 107.3414 106.7989 126.1185 115.2775 118.5733 121.9492 120.3416 117.6952 123.8504 116.5234 119.4523 123.1116 118.6773 118.1621 112.2796 113.6847 108.4218 110.3119 108.4651 103.146 120.503 120.4716 119.0251 120.012 120.9723 119.0138 121.7692 119.8848 118.3455 120.0398 119.945 120.0147 121.6118 120.6803 117.7025 111.2228 108.963 108.7378 110.499 110.222 107.0846 122.3494 122.1459 115.4419 119.6097 120.1218 120.266 119.75 120.044 120.2037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 37 37 37 38 38 38 7 7 8 8 4 4 8 8 4 4 7 7 5 5 20 20 21 21 4 4 4 20 20 20 21 21 21 2 2 3 3 3 3 22 22 23 23 5 5 13 13 5 5 9 9 2 2 2 12 12 12 2 2 10 10 2 2 17 17 2 2 9 9 6 6 8 8 7 7 7 24 24 24 25 25 25 4 4 26 26 7 7 27 27 6 6 28 28 9 9 30 30 13 13 35 35 1 1 1 1 1 1 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 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 16 16 4 4 4 4 7 7 7 7 8 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 9 9 9 9 13 13 13 13 10 10 10 10 10 10 12 12 12 12 9 9 9 9 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 10 31 32 10 31 32 3 11 3 11 10 12 10 12 9 17 9 17 2 11 2 11 2 11 6 22 23 6 22 23 6 22 23 14 26 14 26 9 13 9 13 9 13 8 15 8 15 18 28 18 28 16 24 25 16 24 25 14 27 14 27 6 15 6 15 33 34 33 34 19 30 19 30 1 31 32 1 31 32 1 31 32 12 29 12 29 11 29 11 29 19 35 19 35 18 36 18 36 15 36 15 36 -60.6475 61.4026 177.7994 -176.7764 -54.7264 61.6705 -179.3316 0.3584 0.347 -179.963 178.2701 -0.3373 -1.4038 179.9887 -60.1111 115.0567 119.5636 -65.2686 68.1247 -111.5621 -171.7843 8.529 -56.1061 124.2072 -69.3532 54.5264 169.4249 170.0354 -66.085 48.8135 54.1737 178.0533 -67.0481 -0.1474 -179.9192 179.5416 -0.2302 17.8846 -164.1698 -106.821 71.1245 138.6059 -43.4485 -0.0418 177.3622 -177.9264 -0.5224 -178.424 1.3245 -0.3137 179.4348 -88.6409 37.4709 151.542 90.0018 -143.8864 -29.8153 0.1005 179.5893 -178.565 0.9237 41.232 -136.1847 -133.8024 48.7809 0.0435 -176.9421 175.4353 -1.5503 1.0222 -178.1103 178.5559 -0.5765 -178.9716 59.8737 -58.2882 53.1092 -68.0455 173.7925 -59.1797 179.6656 61.5037 -0.0895 -179.8223 179.6855 -0.0472 0.1136 179.8462 -179.3852 0.3474 0.68 -179.8948 -179.0722 0.353 -0.6692 179.8735 178.4881 -0.9692 -0.1867 179.2698 -179.6111 -0.1546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10762 LenP2D= 35356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.84D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00341 0.00546 0.00734 0.01113 0.01293 0.01463 0.01551 0.01598 0.01687 0.01776 0.01982 0.02031 0.02048 0.02078 0.02113 0.02137 0.02163 0.02177 0.02198 0.02209 0.02221 0.02230 0.02499 0.02828 0.02872 0.03474 0.03615 0.04279 0.04563 0.05217 0.05358 0.05470 0.05640 0.06441 0.09031 0.09117 0.09187 0.09478 0.10126 0.12028 0.12630 0.12908 0.15169 0.15750 0.15966 0.15997 0.15999 0.16000 0.16000 0.16001 0.16007 0.16009 0.16093 0.16292 0.20636 0.21788 0.21942 0.22022 0.22063 0.22523 0.22623 0.23597 0.23978 0.24753 0.24940 0.25399 0.27431 0.28597 0.29086 0.29913 0.30719 0.32968 0.33212 0.33501 0.33760 0.33837 0.33937 0.33962 0.34028 0.34201 0.34652 0.34942 0.34970 0.35024 0.35142 0.35158 0.35204 0.35271 0.35291 0.35311 0.35845 0.37346 0.39147 0.40634 0.41589 0.43148 0.43357 0.44241 0.44500 0.45135 0.45532 0.45943 0.46403 0.46561 0.47312 0.48934 0.57384 RFO step: Lambda=-4.97699713D-08. 1 2 0.00106499 0.00000089 0.00000079 0.00000033 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.79090 1.93819 1.93623 2.69250 2.70045 2.84799 2.86912 2.92857 2.08949 2.09263 2.67163 2.89527 2.09739 2.09441 2.70246 2.68582 2.87716 2.68260 2.84267 2.57872 2.69556 2.93373 2.08867 2.08751 2.66828 2.07253 2.66504 2.07265 2.66205 2.07453 2.07079 2.66009 2.07100 2.10829 2.09084 2.07019 2.07141 2.67172 2.07055 2.07039 1.98371 1.99632 1.94992 2.09684 2.05233 2.13388 1.95194 1.91406 1.92914 1.88974 1.90699 1.86973 2.07608 2.09386 2.11280 2.05220 1.88741 1.89353 1.89352 1.87831 1.84880 2.18900 2.02705 2.06692 2.14706 2.06808 2.06638 2.07794 2.10086 2.10430 2.16864 2.06998 2.04452 1.95257 1.94372 1.92576 1.88810 1.87895 1.87163 2.10009 2.08409 2.09899 2.12048 2.07149 2.09121 2.13593 2.06527 2.08194 2.08683 2.09947 2.09689 2.13129 2.06310 2.08853 1.92236 1.99192 1.88754 1.89589 1.89944 1.86410 2.11626 2.12266 2.04347 2.08065 2.09820 2.10433 2.08157 2.09728 2.10427 -1.08633 1.05143 3.12310 2.92872 -1.21671 0.85496 -3.08972 0.02031 0.06994 -3.10322 3.06111 -0.01742 -0.09942 3.10524 -1.17475 1.98114 1.98533 -1.14197 1.23045 -1.87922 -2.95607 0.21744 -0.89845 2.27506 -1.20398 0.94641 2.94415 2.96837 -1.16442 0.83331 0.93759 3.08798 -1.19747 -0.00728 3.12891 3.10208 -0.04493 0.21693 -2.90175 -1.93036 1.23414 2.35977 -0.75891 0.03592 -3.11551 -3.12906 0.00269 3.11971 -0.01186 -0.00066 -3.13222 -1.38860 0.72682 2.80324 1.68999 -2.47778 -0.40136 0.00174 -3.14036 -3.07975 0.06134 0.80192 -2.32997 -2.35400 0.79730 0.00299 -3.09457 -3.12410 0.06154 0.00040 -3.11676 3.13286 0.01570 -3.11229 0.97755 -1.04582 1.02362 -1.16973 3.09009 -0.99369 3.09614 1.07277 -0.00834 3.13372 3.13871 -0.00241 0.01115 -3.13091 -3.12993 0.01119 -0.00451 3.13876 3.12697 -0.01295 -0.00557 -3.13521 3.11124 -0.01840 0.00750 3.13709 -3.13578 -0.00619 0.00007 0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00005 0.00005 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00005 -0.00003 0.00003 0.00002 0.00004 -0.00004 0.00000 0.00007 0.00001 -0.00008 0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00026 -0.00030 -0.00016 0.00001 0.00004 -0.00005 0.00003 0.00001 -0.00001 -0.00004 -0.00001 0.00002 -0.00006 0.00001 0.00005 0.00006 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0.00009 -0.00011 0.00009 0.00013 0.00015 0.00020 0.00007 0.00002 0.00026 0.00021 0.00053 0.00062 0.00037 0.00083 0.00092 0.00068 0.00051 0.00060 0.00036 -0.00006 -0.00009 -0.00019 -0.00022 0.00013 0.00016 -0.00003 0.00000 -0.00005 0.00000 0.00002 0.00007 0.00008 0.00004 0.00013 0.00009 -0.00009 -0.00006 -0.00014 -0.00010 0.00016 0.00004 0.00004 0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00015 -0.00014 0.00000 -0.00002 0.00002 -0.00016 0.00001 0.00007 0.00004 0.00004 0.00001 0.00002 -0.00001 -0.00002 -0.00008 -0.00005 0.00005 0.00008 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00002 0.00005 -0.00007 0.00002 0.00002 0.00002 -0.00003 -0.00002 0.00008 0.00006 0.00007 -0.00023 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00005 0.00010 -0.00006 -0.00011 0.00008 -0.00004 -0.00001 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00094 -0.00103 -0.00089 -0.00059 -0.00068 -0.00054 0.00005 -0.00005 0.00017 0.00006 0.00018 -0.00015 0.00006 -0.00027 0.00002 -0.00014 0.00014 -0.00002 -0.00001 0.00010 -0.00006 0.00005 0.00001 0.00011 -0.00051 -0.00050 -0.00049 -0.00044 -0.00043 -0.00042 -0.00050 -0.00049 -0.00048 0.00018 -0.00010 0.00007 -0.00021 0.00062 0.00037 0.00068 0.00042 0.00063 0.00037 -0.00020 -0.00028 0.00006 -0.00001 0.00017 0.00026 -0.00007 0.00002 -0.00066 -0.00052 -0.00040 -0.00034 -0.00020 -0.00008 0.00023 0.00009 -0.00008 -0.00022 -0.00017 -0.00010 -0.00002 0.00006 -0.00006 0.00009 -0.00022 -0.00007 0.00004 0.00007 -0.00003 0.00000 -0.00005 0.00003 0.00003 -0.00019 -0.00011 -0.00011 -0.00013 -0.00006 -0.00006 -0.00009 -0.00016 0.00018 0.00012 -0.00012 -0.00005 0.00003 0.00010 0.00011 0.00003 0.00002 -0.00006 0.00000 0.00002 -0.00002 -0.00001 -0.00008 -0.00009 0.00000 -0.00002 0.00037 0.00008 0.00009 0.00002 -0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00008 0.00004 -0.00002 0.00005 -0.00004 0.00005 0.00002 0.00002 -0.00002 -0.00001 0.00006 -0.00004 -0.00007 0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00009 -0.00004 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00027 -0.00045 -0.00030 0.00001 0.00001 -0.00003 -0.00013 0.00002 0.00006 0.00000 0.00002 0.00004 -0.00004 0.00000 0.00004 -0.00002 -0.00008 0.00005 0.00000 0.00009 -0.00004 -0.00008 0.00010 -0.00001 -0.00003 -0.00002 0.00004 0.00003 -0.00007 0.00005 -0.00001 -0.00001 0.00002 -0.00022 -0.00002 0.00010 0.00002 -0.00014 0.00028 -0.00001 -0.00005 0.00006 0.00002 -0.00008 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00008 0.00007 0.00000 -0.00013 -0.00008 -0.00001 0.00005 0.00019 -0.00012 -0.00006 0.00017 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00230 -0.00240 -0.00230 -0.00118 -0.00128 -0.00118 0.00019 0.00002 0.00057 0.00041 -0.00011 -0.00015 -0.00051 -0.00055 -0.00024 -0.00034 0.00015 0.00006 -0.00031 -0.00014 -0.00038 -0.00021 -0.00029 -0.00012 -0.00078 -0.00086 -0.00092 -0.00072 -0.00080 -0.00086 -0.00077 -0.00085 -0.00092 0.00013 -0.00002 -0.00004 -0.00019 0.00113 0.00087 0.00125 0.00099 0.00126 0.00099 -0.00061 -0.00049 -0.00034 -0.00022 0.00038 0.00039 0.00014 0.00015 -0.00076 -0.00091 -0.00050 -0.00071 -0.00086 -0.00046 0.00013 0.00016 0.00009 0.00012 -0.00002 -0.00014 0.00007 -0.00005 0.00003 0.00022 -0.00007 0.00013 0.00012 0.00009 0.00023 0.00021 0.00048 0.00065 0.00041 0.00064 0.00081 0.00057 0.00038 0.00054 0.00030 -0.00015 -0.00025 0.00000 -0.00010 0.00002 0.00012 -0.00001 0.00009 0.00006 0.00003 0.00005 0.00002 0.00008 0.00006 0.00010 0.00009 -0.00017 -0.00015 -0.00014 -0.00012 2.79127 1.93827 1.93632 2.69251 2.70040 2.84800 2.86911 2.92859 2.08948 2.09263 2.67161 2.89519 2.09743 2.09439 2.70251 2.68578 2.87721 2.68262 2.84270 2.57870 2.69555 2.93378 2.08863 2.08744 2.66828 2.07253 2.66499 2.07266 2.66205 2.07453 2.07079 2.66007 2.07101 2.10820 2.09080 2.07018 2.07139 2.67170 2.07055 2.07038 1.98344 1.99588 1.94962 2.09684 2.05234 2.13385 1.95181 1.91408 1.92920 1.88973 1.90701 1.86977 2.07604 2.09386 2.11284 2.05218 1.88734 1.89358 1.89352 1.87839 1.84876 2.18892 2.02715 2.06691 2.14704 2.06806 2.06642 2.07797 2.10079 2.10434 2.16863 2.06997 2.04454 1.95235 1.94370 1.92586 1.88812 1.87880 1.87191 2.10008 2.08404 2.09905 2.12049 2.07142 2.09128 2.13594 2.06526 2.08194 2.08683 2.09949 2.09687 2.13131 2.06302 2.08860 1.92236 1.99179 1.88746 1.89588 1.89949 1.86428 2.11614 2.12261 2.04364 2.08067 2.09820 2.10432 2.08156 2.09730 2.10426 -1.08863 1.04902 3.12080 2.92754 -1.21800 0.85378 -3.08953 0.02033 0.07051 -3.10281 3.06101 -0.01757 -0.09993 3.10468 -1.17499 1.98081 1.98548 -1.14192 1.23015 -1.87936 -2.95645 0.21722 -0.89874 2.27494 -1.20476 0.94556 2.94323 2.96765 -1.16522 0.83245 0.93682 3.08713 -1.19839 -0.00714 3.12889 3.10204 -0.04511 0.21807 -2.90087 -1.92911 1.23513 2.36102 -0.75792 0.03530 -3.11600 -3.12941 0.00247 3.12009 -0.01147 -0.00052 -3.13207 -1.38936 0.72591 2.80273 1.68928 -2.47864 -0.40182 0.00188 -3.14020 -3.07965 0.06145 0.80190 -2.33012 -2.35393 0.79725 0.00302 -3.09435 -3.12416 0.06166 0.00052 -3.11667 3.13309 0.01590 -3.11181 0.97820 -1.04542 1.02427 -1.16892 3.09065 -0.99331 3.09669 1.07307 -0.00850 3.13347 3.13870 -0.00251 0.01117 -3.13080 -3.12993 0.01129 -0.00445 3.13879 3.12701 -0.01293 -0.00549 -3.13515 3.11135 -0.01831 0.00733 3.13694 -3.13592 -0.00631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000010 0.005212 0.001065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.247140e-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 1 1 1 2 2 2 3 3 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 16 37 38 4 7 8 4 5 20 21 11 6 22 23 9 13 10 12 9 17 15 16 24 25 14 26 14 27 18 28 29 19 30 31 32 33 34 19 35 36 1.4769 1.0256 1.0246 1.4248 1.429 1.5071 1.5183 1.5497 1.1057 1.1074 1.4138 1.5321 1.1099 1.1083 1.4301 1.4213 1.5225 1.4196 1.5043 1.3646 1.4264 1.5525 1.1053 1.1047 1.412 1.0967 1.4103 1.0968 1.4087 1.0978 1.0958 1.4077 1.0959 1.1157 1.1064 1.0955 1.0961 1.4138 1.0957 1.0956 -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 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 16 16 37 4 4 7 4 4 4 5 5 20 2 2 3 3 3 3 6 6 22 5 5 9 2 2 10 2 2 9 6 6 8 7 7 7 16 16 24 4 4 14 7 7 14 6 6 18 11 11 12 9 9 19 1 1 1 10 10 31 8 8 33 13 13 19 15 15 18 1 1 1 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 37 38 38 7 8 8 5 20 21 20 21 21 3 11 11 6 22 23 22 23 23 9 13 13 10 12 12 9 17 17 8 15 15 16 24 25 24 25 25 14 26 26 14 27 27 18 28 28 12 29 29 19 30 30 10 31 32 31 32 32 33 34 34 19 35 35 18 36 36 113.6581 114.3809 111.7222 120.1398 117.5896 122.2621 111.8378 109.6676 110.5315 108.274 109.2623 107.1279 118.9505 119.9695 121.0548 117.5821 108.1409 108.4915 108.4906 107.6191 105.9283 125.4206 116.1412 118.4257 123.0177 118.4921 118.3948 119.0571 120.3705 120.5672 124.2538 118.6013 117.1426 111.8738 111.3668 110.3377 108.1804 107.6556 107.2363 120.3264 119.4097 120.2632 121.4943 118.6879 119.8177 122.3797 118.3315 119.2863 119.5665 120.2906 120.143 122.1141 118.2072 119.664 110.1432 114.1284 108.1483 108.6264 108.8302 106.8048 121.2527 121.6196 117.0823 119.2126 120.2181 120.5692 119.2652 120.1652 120.566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 37 37 37 38 38 38 7 7 8 8 4 4 8 8 4 4 7 7 5 5 20 20 21 21 4 4 4 20 20 20 21 21 21 2 2 3 3 3 3 22 22 23 23 5 5 13 13 5 5 9 9 2 2 2 12 12 12 2 2 10 10 2 2 17 17 2 2 9 9 6 6 8 8 7 7 7 24 24 24 25 25 25 4 4 26 26 7 7 27 27 6 6 28 28 9 9 30 30 13 13 35 1 1 1 1 1 1 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 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 16 16 16 16 16 16 4 4 4 4 7 7 7 7 8 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 9 9 9 9 13 13 13 13 10 10 10 10 10 10 12 12 12 12 9 9 9 9 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 10 31 32 10 31 32 3 11 3 11 10 12 10 12 9 17 9 17 2 11 2 11 2 11 6 22 23 6 22 23 6 22 23 14 26 14 26 9 13 9 13 9 13 8 15 8 15 18 28 18 28 16 24 25 16 24 25 14 27 14 27 6 15 6 15 33 34 33 34 19 30 19 30 1 31 32 1 31 32 1 31 32 12 29 12 29 11 29 11 29 19 35 19 35 18 36 18 36 15 36 15 -62.2422 60.2422 178.9402 167.8031 -69.7125 48.9855 -177.028 1.1635 4.0073 -177.8012 175.389 -0.998 -5.6962 177.9169 -67.308 113.5111 113.7508 -65.4301 70.4997 -107.6715 -169.3706 12.4582 -51.4776 130.3512 -68.9829 54.2255 168.6872 170.0752 -66.7164 47.7453 53.72 176.9284 -68.6099 -0.4169 179.2731 177.7358 -2.5742 12.4294 -166.2578 -110.6016 70.7111 135.2048 -43.4824 2.0578 -178.5056 -179.2822 0.1543 178.746 -0.6795 -0.0375 -179.4631 -79.5609 41.6436 160.6135 96.8294 -141.9661 -22.9962 0.0998 -179.9293 -176.4566 3.5144 45.9464 -133.4976 -134.8743 45.6817 0.171 -177.3058 -178.9975 3.5257 0.0229 -178.5772 179.4995 0.8994 -178.3209 56.0094 -59.9213 58.6494 -67.0204 177.0489 -56.9342 177.396 61.4653 -0.478 179.5491 179.8346 -0.1382 0.639 -179.3881 -179.3316 0.6413 -0.2582 179.8379 179.162 -0.7418 -0.3192 -179.6345 178.2611 -1.0542 0.4295 179.742 -179.667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 AuxInfo=1/0/N:17,18,19,14,13,11,12,15,5,3,10,16,8,6,4,7,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38NC3CC3CC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s2;s2;s6s8;s7;s4;s7;s6;s11s12;s9;s1s10;s8;s13;s15s18;s3;s3;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.651801 0.000000 7.046810 2.524105 0.000000 5.948789 1.404786 1.507207 0.000000 7.064118 3.153527 1.529383 2.515381 0.000000 6.281480 3.197074 2.626966 3.226051 1.518533 0.000000 3.799893 1.403232 3.810873 2.428064 4.434889 4.417986 0.000000 4.608866 1.478088 2.888108 2.489879 3.120073 2.549845 2.506331 0.000000 5.155902 2.616276 3.123871 3.240041 2.613433 1.412553 3.688133 1.487085 0.000000 2.468648 2.536134 5.059826 3.815610 5.497338 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15941 0.83098 0.84670 0.78782 1.18304 0.92786 0.94983 0.49826 0.17989 0.15004 1.17427 0.81358 0.74898 0.49083 0.89538 0.92433 0.81832 -0.00561 -0.05802 0.20478 1.17419 0.81410 0.71786 0.70469 0.87521 0.91395 0.91514 0.12826 0.19797 0.19081 1.17436 0.81375 0.75526 0.39028 0.89950 0.91390 0.78851 -0.06985 -0.20998 0.14094 1.17422 0.81413 0.72464 0.64260 0.89977 0.88199 0.91182 0.16765 0.15591 0.18752 1.17438 0.81376 0.75457 0.43097 0.89258 0.89582 0.79924 -0.06033 -0.07481 0.09461 1.17434 0.81375 0.75537 0.39188 0.90393 0.91393 0.79206 -0.11796 -0.16038 0.14255 1.17433 0.81374 0.75185 0.47153 0.89570 0.80659 0.91002 -0.21906 0.12921 -0.04341 1.17432 0.81369 0.75013 0.48801 0.88079 0.91368 0.82150 -0.06416 -0.09153 0.14174 1.17418 0.81407 0.72088 0.69700 0.93770 0.87400 0.89939 0.19998 0.12374 0.14282 1.17434 0.81399 0.75085 0.54722 0.90292 0.93450 0.79936 0.10019 0.23049 0.23735 1.17433 0.81397 0.75111 0.54545 0.91488 0.92708 0.80023 0.17552 0.12953 0.23044 1.17435 0.81397 0.75129 0.54146 0.89624 0.92520 0.80985 0.08418 0.16329 0.22737 1.17437 0.81409 0.75466 0.51220 0.91394 0.92652 0.78784 0.12757 0.00192 0.22410 1.17436 0.81393 0.75297 0.53942 0.90060 0.92007 0.80699 0.09943 0.17694 0.23923 1.17430 0.81422 0.73399 0.61701 0.94049 0.79274 0.91031 0.25835 0.04023 0.17799 1.17438 0.81398 0.75024 0.64848 0.93658 0.79435 0.90694 0.34829 0.26596 0.15040 1.17437 0.81409 0.75476 0.51853 0.91187 0.91286 0.80723 0.16921 -0.01019 0.20134 1.17436 0.81409 0.75320 0.51633 0.89968 0.92852 0.80672 0.07123 0.12129 0.17298 0.51853 0.26444 0.51406 0.25284 0.51459 0.24023 0.51718 0.26244 0.51921 0.25133 0.51505 0.25638 0.52144 0.23528 0.52060 0.22844 0.52069 0.23982 0.52145 0.25009 0.52006 0.23069 0.52363 0.26147 0.52095 0.24550 0.51806 0.23511 0.51869 0.23629 0.52114 0.24530 0.52107 0.24580 0.51112 0.23795 0.51162 0.22518 1.8748 -0.6316 0.4815 2.0361 -112.3189 -104.9887 -111.8710 7.5487 1.2155 -2.6192 -2.5927 4.7375 -2.1448 7.5487 1.2155 -2.6192 29.2186 -35.7944 -5.9641 48.8844 -30.9045 25.7005 -1.2414 5.7146 7.9086 2.4885 -3493.8685 -2332.7484 -599.8737 162.7399 49.3022 235.7004 12.6479 0.1456 10.4777 -1100.7081 -715.4193 -472.5955 -42.1129 -5.7026 -10.4562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:17,18,19,14,13,11,12,15,5,3,10,16,8,6,4,7,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38NC3CC3CC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s2;s2;s6s8;s7;s4;s7;s6;s11s12;s9;s1s10;s8;s13;s15s18;s3;s3;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.673832 0.000000 7.037423 2.535645 0.000000 5.985866 1.424808 1.518275 0.000000 7.017348 3.190523 1.549732 2.541124 0.000000 6.142652 3.196243 2.635863 3.229849 1.532109 0.000000 3.839691 1.429016 3.853593 2.473224 4.476900 4.405093 0.000000 4.659632 1.507091 2.859249 2.508066 3.165069 2.594161 2.571503 0.000000 5.049892 2.595445 3.097671 3.230860 2.632912 1.430081 3.670448 1.504278 0.000000 2.484038 2.594470 5.127023 3.889600 5.556013 5.102971 1.522529 3.065738 4.061044 0.000000 6.538713 2.457904 2.553125 1.413765 3.545305 4.451109 2.848694 3.815347 4.563091 4.368384 0.000000 4.679873 2.447997 4.339208 2.821741 5.089556 5.348701 1.419570 3.851067 4.875429 2.527626 2.438803 0.000000 6.812890 4.552923 3.897440 4.589010 2.507223 1.421274 5.656130 3.865020 2.449531 6.197547 5.715222 6.587400 0.000000 5.987755 2.838518 3.848743 2.451192 4.726859 5.381838 2.468969 4.344066 5.248591 3.840763 1.411992 1.410280 6.626517 0.000000 4.754587 3.739462 4.515391 4.595160 3.906263 2.456194 4.524440 2.501072 1.426429 4.453593 5.889604 5.832424 2.789485 6.419620 0.000000 1.476881 3.343325 5.673612 4.579662 5.685962 4.980193 2.547442 3.573213 4.019315 1.552460 5.110525 3.430604 5.790521 4.644583 4.087948 0.000000 4.894920 2.492594 3.801513 3.511243 4.314346 3.708996 3.228585 1.364600 2.492552 3.355479 4.743141 4.537542 4.869760 5.163839 3.004090 4.117666 0.000000 6.603149 5.290506 5.100023 5.632834 3.834737 2.479689 6.242900 4.358459 2.857226 6.462032 6.817035 7.319470 1.408697 7.582031 2.434373 5.843720 5.155713 0.000000 5.618261 4.957134 5.351154 5.635325 4.387232 2.860048 5.757305 3.819776 2.480134 5.688587 6.892259 6.988591 2.434613 7.492269 1.407659 5.064678 4.373033 1.413814 0.000000 8.013609 3.441969 1.105710 2.158189 2.167688 3.542008 4.627859 3.938384 4.178588 6.011058 2.636509 4.838488 4.647819 4.043874 5.587977 6.613144 4.801399 5.947065 6.342873 0.000000 7.208999 2.785731 1.107372 2.170430 2.181793 2.853871 4.165842 2.662571 3.032773 5.283403 3.334213 4.851576 4.112632 4.534321 4.358334 5.956382 3.256351 5.171306 5.270511 1.780469 0.000000 7.040531 3.475065 2.169012 2.722617 1.109893 2.158200 4.539532 3.790000 3.269476 5.671330 3.362547 4.923661 2.854857 4.446957 4.466774 5.653101 5.065649 4.183314 4.846198 2.523085 3.085070 0.000000 8.051475 4.222753 2.172451 3.475246 1.108314 2.145618 5.550685 4.050636 3.389958 6.627314 4.388340 6.137708 2.647037 5.666320 4.523977 6.753938 5.054449 4.011550 4.785664 2.403398 2.556058 1.770704 0.000000 2.701587 2.821865 5.258232 4.212628 5.726514 5.127579 2.183108 2.802369 3.891119 1.105278 4.924669 3.377175 6.220064 4.595661 4.120646 2.168531 2.658774 6.367659 5.436235 6.208012 5.183788 6.040984 6.730596 0.000000 2.679396 3.472761 5.984790 4.634701 6.527368 6.173297 2.169670 4.102337 5.161125 1.104665 4.849854 2.629681 7.276942 4.033633 5.534689 2.161178 4.256112 7.544406 6.754730 6.780777 6.162579 6.576993 7.607443 1.779185 0.000000 7.607465 3.448453 2.757689 2.173554 3.739487 4.925017 3.945414 4.680653 5.285665 5.464923 1.096735 3.435789 6.099420 2.181155 6.666481 6.164973 5.606136 7.323494 7.570046 2.382700 3.605132 3.468579 4.369317 6.005807 5.924834 0.000000 4.554365 3.438773 5.435815 3.918523 6.143044 6.319521 2.170939 4.736804 5.763673 2.697514 3.433097 1.096801 7.504638 2.174886 6.579321 3.528882 5.300857 8.142347 7.727753 5.916449 5.929649 5.920357 7.203790 3.637436 2.354696 4.343333 0.000000 7.754027 5.259787 4.171061 5.031182 2.649095 2.169352 6.389786 4.755942 3.438899 7.073308 6.013244 7.169579 1.097794 7.020409 3.887243 6.669334 5.808757 2.168537 3.427734 4.697255 4.508727 2.790814 2.440807 7.178191 8.127845 6.216202 8.110731 0.000000 6.749982 3.934284 4.731634 3.445052 5.604513 6.369605 3.458160 5.439639 6.318552 4.704624 2.180685 2.177563 7.566934 1.095815 7.487803 5.467993 6.232378 8.560089 8.525902 4.736706 5.461091 5.209180 6.480890 5.520052 4.708002 2.517431 2.505956 7.877346 0.000000 4.160530 3.934724 5.161587 5.028411 4.795867 3.441721 4.475749 2.657044 2.171071 4.076830 6.290384 5.861846 3.885181 6.646642 1.095928 3.763972 2.740408 3.428112 2.170152 6.261952 4.906489 5.362216 5.478192 3.547598 5.089801 7.167437 6.492222 4.982967 7.718743 0.000000 2.184712 3.051297 5.099329 4.240643 4.885366 4.011409 2.752201 2.981605 3.081421 2.182023 4.995552 3.824953 4.721370 4.831472 3.076771 1.115658 3.714046 4.728907 3.985508 6.096413 5.372498 4.902833 5.908369 2.536247 3.079608 5.997424 4.193141 5.626573 5.752531 2.920856 0.000000 2.103164 3.713271 5.911893 4.725793 5.878204 5.347591 2.782885 4.262244 4.628284 2.177870 4.992094 3.233474 6.110768 4.363432 4.837464 1.106424 4.995196 6.274606 5.686804 6.748564 6.375712 5.635865 6.964137 3.078677 2.487937 5.990002 3.177201 6.868597 5.039298 4.683545 1.783991 0.000000 5.045920 2.719367 4.235079 3.714998 5.036739 4.649289 3.136344 2.147883 3.501334 3.230877 4.739465 4.303886 5.887686 4.984923 4.055054 4.337084 1.095495 6.233630 5.441423 5.118414 3.683704 5.732417 5.801902 2.466677 3.912307 5.622371 4.967040 6.788260 5.987175 3.677799 4.205627 5.188872 0.000000 5.354938 3.504780 4.471396 4.446054 4.782371 3.961187 4.270438 2.152228 2.729217 4.216844 5.746330 5.611911 4.903500 6.239174 2.825420 4.778511 1.096143 4.966940 4.063478 5.469811 3.785394 5.635738 5.369486 3.395518 5.116716 6.556051 6.351954 5.881925 7.313958 2.445364 4.265794 5.736248 1.869500 0.000000 7.412566 6.359356 6.046023 6.644802 4.683634 3.466321 7.284605 5.454059 3.952836 7.470083 7.780588 8.323748 2.176839 8.556157 3.433114 6.738798 6.225558 1.095690 2.185197 6.815606 6.143430 4.933719 4.700340 7.393914 8.537563 8.227063 9.125297 2.497216 9.501585 4.341367 5.626104 7.112832 7.309339 5.971829 0.000000 5.777470 5.858319 6.422690 6.647828 5.482620 3.955580 6.528393 4.676289 3.467719 6.242393 7.896947 7.796403 3.433503 8.411643 2.175264 5.493303 5.042781 2.185090 1.095601 7.426718 6.293518 5.918876 5.854852 5.915304 7.256819 8.615864 8.453427 4.340162 9.444335 2.500648 4.476252 6.161980 6.074151 4.592442 2.528212 0.000000 1.025644 4.846690 7.174720 6.236083 7.182785 6.194760 4.178054 4.551707 4.960046 2.757304 6.946114 5.202631 6.854977 6.511608 4.490662 2.109218 4.531085 6.530707 5.392411 8.200585 7.191295 7.356741 8.168707 2.543105 3.046474 8.026572 5.170304 7.865777 7.347772 3.705679 2.542927 2.991604 4.684014 4.826204 7.348382 5.449380 0.000000 1.024608 5.420487 7.668738 6.666599 7.476954 6.534322 4.637715 5.386679 5.548730 3.403059 7.191686 5.388873 7.026396 6.640228 5.117579 2.116676 5.730476 6.699540 5.759641 8.640894 7.910129 7.408737 8.489533 3.696353 3.580196 8.227504 5.224277 7.927669 7.354564 4.595385 2.607483 2.392939 5.982609 6.122362 7.395736 5.805643 1.696951 0.000000 0.4819877 0.3483625 0.2384734 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= 222 222 222 222 223 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10764 LenP2D= 35311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.30D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -750.668941531272 -750.790890105159 -0.121948573887 -750.990614412746 -0.199724307586 -750.990658143264 -0.000043730518 -750.999260748174 -0.008602604911 -751.000562058667 -0.001301310493 -751.000576901588 -0.000014842921 -751.000581752578 -0.000004850990 -751.000432864165 0.000148888413 -751.000433246384 -0.000000382219 -751.000433170836 0.000000075548 -751.000433387667 -0.000000216831 -751.000433397477 -0.000000009810 -751.000433397787 -0.000000000310 -751.000433397902 -0.000000000115 -751.000433397914 -0.000000000012 -751.000433398 16 7.480618853070e+02 -4.495222013742e+03 1.620580563388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.37606341e-01 -2.48485009e-01 1.89437805e-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 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 -0.004488642 0.013123478 -0.001722882 0.007277234 -0.003940859 0.010180775 -0.006678497 0.001176148 0.000443961 0.001559788 -0.011361540 -0.000596957 0.005306214 -0.002385819 -0.005198860 0.002879816 -0.006275143 0.006622530 -0.000495376 0.014151100 -0.006076000 0.004660791 -0.006291783 -0.009091038 -0.009381328 0.001697404 0.005178133 -0.014443937 0.010497739 0.000323418 0.000974938 -0.006812769 0.000857194 -0.008299476 -0.003770214 0.004342108 -0.000407188 -0.003941853 -0.000077676 -0.008802059 -0.006051187 0.006023558 -0.000341761 0.006090784 -0.004131715 0.002375208 -0.004256260 0.000457011 0.002938326 0.008780102 -0.017210236 0.012011084 -0.007054682 0.008787591 -0.000059931 0.014792148 -0.006031474 -0.001029217 -0.005132470 0.001782374 0.004545564 0.002954827 -0.005764200 -0.002989629 -0.002612851 0.005696192 0.005957461 -0.003679014 0.002451795 0.009301730 0.001241655 -0.003611912 -0.005185102 0.003122961 0.003951476 0.002004700 -0.006600108 -0.000188905 -0.003764499 0.005742591 -0.000204239 0.000399435 -0.006301961 0.001543050 -0.005470700 -0.003256902 0.002638595 -0.005649437 0.001677716 -0.002899606 0.010851431 -0.013541329 0.001861754 -0.004591082 -0.003052163 0.003815910 -0.005967530 0.000058086 -0.001173960 0.006416289 0.002351396 -0.003370585 0.006251707 0.000086777 0.003239524 0.002844877 0.006186844 -0.000390006 0.001423176 0.004000484 -0.012047630 -0.001934381 0.008586666 0.009590932 0.017210236 0.006119815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -751.015090332374 -751.015104453162 -0.000014120788 -751.015104300109 0.000000153054 -751.015104547420 -0.000000247311 -751.015104573316 -0.000000025896 -751.015104578201 -0.000000004885 -751.015104578496 -0.000000000295 -751.015104578530 -0.000000000035 -751.015104578527 0.000000000003 -751.015104579 9 7.469767784865e+02 -4.473594554552e+03 1.610504169610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.965236 -9.918540 -9.916852 -9.916556 -9.911939 -9.908527 -9.907595 -9.906950 -9.905187 -9.903848 -9.903312 -9.902474 -9.901761 -9.899063 -9.897282 -9.896758 -9.894903 -9.891945 -9.885637 -0.794626 -0.788640 -0.772861 -0.725838 -0.723772 -0.694338 -0.676565 -0.661275 -0.634518 -0.629476 -0.580136 -0.566453 -0.546895 -0.532377 -0.522694 -0.503752 -0.487121 -0.452416 -0.442109 -0.431584 -0.423446 -0.411706 -0.408054 -0.401038 -0.393760 -0.385521 -0.377294 -0.374886 -0.364508 -0.350727 -0.347274 -0.340528 -0.335606 -0.329220 -0.322421 -0.314649 -0.302558 -0.295485 -0.294216 -0.288779 -0.284993 -0.276772 -0.251257 -0.218783 -0.210029 -0.208473 -0.201522 -0.167454 -0.059774 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0.972345 0.992533 0.996699 1.000197 1.014133 1.025096 1.032487 1.053834 1.095789 1.101532 1.116572 1.133775 1.134446 1.145701 1.160879 1.191267 1.206625 1.217429 1.222658 1.231916 1.257206 1.260659 1.301979 1.306295 1.340964 1.345855 1.355357 1.429861 1.482889 1.499529 1.505463 22.305495 22.438855 22.537486 22.574880 22.583674 22.599393 22.606614 22.619901 22.635070 22.671710 22.682127 22.686616 22.704462 22.726832 22.738405 22.746018 22.794841 22.830988 31.474636 22.050072 15.954141 15.953938 15.954692 15.959764 15.954656 15.952536 15.953981 15.955566 15.955268 15.954484 15.956832 15.954296 15.955494 15.956140 15.954597 15.954444 15.954474 15.955902 1.539858 1.661842 1.503730 1.510879 1.462918 1.541550 1.616765 1.601118 1.581310 1.593926 1.473764 1.461535 1.491406 1.457518 1.390128 1.356997 1.377309 1.082858 1.173196 1.123031 1.268866 1.205257 1.230661 1.248258 1.225966 1.219521 1.269091 1.181134 1.223414 1.363087 1.206927 1.246934 1.201005 1.229577 1.173678 1.123336 1.290562 1.168601 1.319665 1.322267 1.426229 1.412569 1.211838 1.166931 1.226779 1.233227 1.237894 1.612202 1.374086 1.365071 1.465433 1.458257 1.496824 1.139694 1.459452 1.322968 1.500697 1.245111 1.197186 1.156404 1.181095 1.215242 1.079486 1.130314 1.167192 1.134024 1.211003 1.097760 1.014132 1.340706 1.200480 1.380810 1.238883 1.076146 1.355465 1.183367 1.275389 1.320021 1.490939 1.429123 1.555386 1.205329 1.073818 1.414223 1.158057 1.324633 1.402794 1.183425 1.399374 1.476712 1.364757 1.336537 1.389197 1.274877 1.384777 1.656224 1.633690 1.687742 2.045060 1.782948 1.745807 1.667467 1.850132 1.676912 1.903294 1.916531 2.019789 1.593797 2.070170 1.641583 2.063320 2.050315 2.001015 1.746826 2.164973 1.870388 1.947433 2.256692 1.998763 1.753218 1.910470 2.001903 1.878350 2.143449 1.687559 1.796318 2.185722 2.136902 2.053020 2.164601 2.247006 1.970242 2.301928 2.000056 2.141525 2.078662 2.748765 2.143209 3.043269 3.264682 1.999528 2.042210 2.058053 2.253986 2.508312 2.169912 2.137579 2.226755 2.197530 2.381109 2.242443 2.468315 2.568248 2.982868 2.941640 2.875258 2.998701 3.045438 3.133407 2.914101 2.639954 3.025028 2.853340 2.910560 2.974459 2.933528 3.042758 2.778243 2.909942 2.656636 2.751943 2.770833 2.655732 2.659843 2.660762 2.680437 2.852871 2.982508 2.861612 2.650021 2.858509 2.939760 2.855834 3.091222 2.831366 3.124027 2.921472 2.935903 2.980348 2.944503 57.411379 57.407131 57.408410 57.407741 57.406323 57.405947 57.407759 57.406254 57.406083 57.386937 57.399849 57.395010 57.391035 57.401928 57.402232 57.385873 57.384387 57.393956 80.073436 7.469767784865D+02 PT3180.200S Sun May 7 02:02:42 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 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 -0.513828 -0.006839 -0.632199 0.403325 -0.560254 0.279230 0.390528 0.309506 0.171804 -0.583747 -0.491205 -0.462551 -0.387193 -0.237212 -0.423935 -0.459622 -0.789606 -0.254070 -0.258409 0.217034 0.233100 0.245180 0.220381 0.229460 0.228570 0.243280 0.250959 0.239489 0.228457 0.249257 0.214899 0.233554 0.246825 0.245015 0.233560 0.233125 0.250932 0.263201 0.00000 -9.90853 -9.90759 -9.90695 -9.90519 -9.90385 -9.90331 -9.90247 -9.90176 -9.89906 -9.89728 -9.89676 -9.89490 -9.89194 -9.88564 -0.79463 -0.78864 -0.77286 -0.72584 -0.72377 -0.69434 -0.67656 -0.66128 -0.63452 -0.62948 -0.58014 -0.56645 -0.54689 -0.53238 -0.52269 -0.50375 -0.48712 -0.45242 -0.44211 -0.43158 -0.42345 -0.41171 -0.40805 -0.40104 -0.39376 -0.38552 -0.37729 -0.37489 -0.36451 -0.35073 -0.34727 -0.34053 -0.33561 -0.32922 -0.32242 -0.31465 -0.30256 -0.29549 -0.29422 -0.28878 -0.28499 -0.27677 -0.25126 -0.21878 -0.21003 -0.20847 -0.20152 -0.16745 -0.05977 -0.03866 -0.02873 -0.02724 -0.00342 0.06609 0.09055 0.09326 0.09707 0.10466 0.10908 0.10930 0.12338 0.12732 0.13016 0.13067 0.13989 0.14347 0.14858 0.15223 0.15368 0.16100 0.16371 0.16960 0.17093 0.17216 0.18836 0.19343 0.19544 0.20432 0.20662 0.21034 0.21432 0.21933 0.22826 0.23394 0.25220 0.25822 0.26354 0.26795 0.28158 0.28932 0.29212 0.29614 0.29926 0.31205 0.31643 0.32610 0.33248 0.34026 0.34296 0.35078 0.35165 0.35671 0.36722 0.37476 0.37862 0.38130 0.38726 0.39515 0.39665 0.39947 0.40226 0.41337 0.41965 0.42262 0.43116 0.43433 0.44168 0.44468 0.45666 0.46079 0.47225 0.47896 0.48452 0.50052 0.50782 0.51093 0.51669 0.52999 0.53759 0.54513 0.55367 0.56129 0.57192 0.58585 0.60006 0.61196 0.62365 0.63291 0.63504 0.64227 0.65241 0.66435 0.67811 0.69833 0.71588 0.74613 0.75135 0.76228 0.77897 0.79370 0.82217 0.84444 0.89544 0.90994 0.91666 0.92282 0.93554 0.94806 0.96123 0.97234 0.99253 0.99670 1.00020 1.01413 1.02510 1.03249 1.05383 1.09579 1.10153 1.11657 1.13377 1.13445 1.14570 1.16088 1.19127 1.20663 1.21743 1.22266 1.23192 1.25721 1.26066 1.30198 1.30629 1.34096 1.34586 1.35536 1.42986 1.48289 1.49953 1.50546 22.30550 22.43885 22.53749 22.57488 22.58367 22.59939 22.60661 22.61990 22.63507 22.67171 22.68213 22.68662 22.70446 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15931 0.83121 0.83244 0.76611 1.21879 0.91062 0.94582 0.56043 0.18342 0.15883 1.17434 0.81363 0.74629 0.52958 0.87777 0.91155 0.81359 -0.02091 -0.05663 0.19496 1.17423 0.81412 0.71658 0.71970 0.86618 0.91110 0.90672 0.12683 0.20507 0.18408 1.17440 0.81381 0.75431 0.41303 0.89068 0.90336 0.78741 -0.06017 -0.20631 0.14174 1.17427 0.81414 0.72302 0.66105 0.89391 0.87266 0.90401 0.16917 0.15405 0.18404 1.17442 0.81380 0.75410 0.44923 0.87842 0.88700 0.80304 -0.05286 -0.07115 0.07796 1.17441 0.81380 0.75283 0.44410 0.88549 0.90346 0.78489 -0.12113 -0.15263 0.14093 1.17440 0.81379 0.75067 0.49607 0.88164 0.79358 0.90486 -0.19345 0.14296 -0.04628 1.17437 0.81371 0.74864 0.50869 0.86724 0.90389 0.82154 -0.03695 -0.07508 0.11839 1.17425 0.81410 0.72044 0.70881 0.92417 0.85936 0.89645 0.21014 0.11871 0.14740 1.17438 0.81403 0.75009 0.56034 0.89348 0.92831 0.79539 0.09738 0.21844 0.23483 1.17438 0.81401 0.75100 0.56182 0.90311 0.91842 0.79345 0.17681 0.12107 0.23450 1.17438 0.81400 0.75069 0.55370 0.88342 0.91710 0.81518 0.08975 0.15044 0.22358 1.17441 0.81413 0.75398 0.52812 0.90420 0.91641 0.78676 0.12453 0.01201 0.22462 1.17440 0.81395 0.75317 0.55297 0.88679 0.91009 0.81252 0.09784 0.16393 0.23646 1.17437 0.81425 0.73148 0.63095 0.92569 0.77902 0.90717 0.22631 0.04198 0.18272 1.17440 0.81405 0.74841 0.65712 0.93340 0.78384 0.90308 0.32928 0.26866 0.15086 1.17441 0.81413 0.75430 0.53684 0.89516 0.89890 0.81163 0.17172 0.00212 0.19313 1.17440 0.81413 0.75274 0.53415 0.88399 0.91684 0.80961 0.08736 0.12788 0.16015 0.51488 0.27152 0.51003 0.25931 0.51007 0.25217 0.51282 0.26815 0.51376 0.27013 0.51264 0.25960 0.51683 0.24547 0.51657 0.24395 0.51673 0.25016 0.51650 0.26019 0.51635 0.23884 0.51586 0.26286 0.51626 0.26303 0.51289 0.24859 0.51296 0.24874 0.51628 0.25589 0.51627 0.25549 0.50319 0.23652 0.50318 0.22099 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 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 -0.566973 0.015827 -0.624609 0.387751 -0.550318 0.286058 0.373841 0.281763 0.155556 -0.573837 -0.466674 -0.448583 -0.372250 -0.239170 -0.402115 -0.413929 -0.763109 -0.252334 -0.261248 0.213603 0.230662 0.237754 0.219033 0.216109 0.227758 0.237700 0.239487 0.233118 0.223305 0.244813 0.221274 0.220718 0.238529 0.238304 0.227825 0.228235 0.260297 0.275833 0.00000 6.31713315e-01 -8.76405170e-02 1.92528732e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6057 -0.2228 0.4894 1.6933 -111.6911 -102.3359 -111.9898 5.3393 0.9765 -3.0672 -3.0188 6.3364 -3.3176 5.3393 0.9765 -3.0672 25.9930 -16.9929 -4.8671 37.4526 -22.0594 28.3213 1.9663 7.6248 8.7179 2.5189 -3403.2214 -2265.0079 -665.2603 100.5887 36.0158 135.0881 4.4677 -10.3672 1.0105 -1051.0040 -703.2476 -488.2793 -42.9984 -11.9396 -24.2405 0 -751.0151046 4.885E-9 2.178E-5 -2.2444087,4.7109598,-2.466551,3.9696656,0.7260279,-2.2803979 C01 [X(C18H19N1)] 0.6317133 -0.0876405 0.1925287 @ -0.000048834 0.000066069 -0.000032833 -0.000025575 0.000026945 0.000022993 -0.000009883 -0.000013682 -0.000033596 -0.000000691 -0.000023643 0.000006459 0.000014372 0.000033108 0.000008523 0.000019554 -0.000037532 0.000002724 0.000028366 -0.000017789 0.000022561 0.000004928 0.000023152 -0.000052932 -0.000014166 0.000006323 0.000005380 -0.000039014 0.000010370 -0.000073706 0.000007527 0.000007021 0.000009305 -0.000006797 -0.000043361 0.000009826 -0.000002511 0.000015903 -0.000012330 0.000010689 0.000024588 0.000001882 0.000017857 0.000006158 0.000011497 0.000038793 -0.000096126 0.000073778 -0.000008689 0.000005541 -0.000013006 -0.000009532 0.000006317 -0.000013831 -0.000004820 -0.000007307 -0.000002484 0.000006742 0.000005984 -0.000004090 -0.000000096 0.000001903 0.000008050 -0.000003713 0.000001482 0.000000889 -0.000006688 0.000002886 0.000007226 0.000008622 -0.000016044 0.000020037 0.000021996 -0.000001170 0.000026510 0.000005728 0.000001339 -0.000001991 0.000004565 0.000001760 0.000002056 0.000004126 0.000003660 -0.000007946 0.000003695 -0.000000784 -0.000000781 -0.000009274 -0.000004552 -0.000005297 -0.000027007 0.000023217 -0.000019771 0.000001289 0.000003199 -0.000011133 -0.000006625 -0.000009002 0.000020683 -0.000002126 -0.000008222 0.000015415 -0.000001630 0.000002704 -0.000010208 -0.000002838 -0.000001744 -0.000000970 0.000021506 0.000003744 0.000006408 0.000010153 -0.000002414 0.000014703 230.19929999999988 AuxInfo=1/0/N:17,18,19,14,13,11,12,15,5,3,10,16,8,6,4,7,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38NC3CC3CC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s2;s2;s6s8;s7;s4;s7;s6;s11s12;s9;s1s10;s8;s13;s15s18;s3;s3;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000037358 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:17,18,19,14,13,11,12,15,5,3,10,16,8,6,4,7,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38NC3CC3CC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s2;s2;s6s8;s7;s4;s7;s6;s11s12;s9;s1s10;s8;s13;s15s18;s3;s3;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19082.inp" -scrdir="/scratch/" chk=000037358-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 000037358 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000101 0.000025 0.015306 0.004493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.408934e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.0985314380 228 532 228 67 67 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 38 38 38 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 0 230.19929999999988 AuxInfo=1/0/N:17,18,19,14,13,11,12,15,5,3,10,16,8,6,4,7,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38NC3CC3CC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s2;s2;s6s8;s7;s4;s7;s6;s11s12;s9;s1s10;s8;s13;s15s18;s3;s3;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.673832 0.000000 7.037422 2.535645 0.000000 5.985866 1.424807 1.518275 0.000000 7.017347 3.190522 1.549732 2.541124 0.000000 6.142652 3.196242 2.635863 3.229849 1.532108 0.000000 3.839691 1.429016 3.853593 2.473223 4.476899 4.405093 0.000000 4.659632 1.507091 2.859248 2.508066 3.165069 2.594161 2.571503 0.000000 5.049891 2.595444 3.097671 3.230860 2.632912 1.430081 3.670448 1.504277 0.000000 2.484037 2.594470 5.127024 3.889600 5.556014 5.102972 1.522530 3.065738 4.061044 0.000000 6.538713 2.457903 2.553125 1.413764 3.545305 4.451108 2.848693 3.815346 4.563091 4.368384 0.000000 4.679873 2.447998 4.339208 2.821741 5.089556 5.348701 1.419570 3.851067 4.875429 2.527627 2.438803 0.000000 6.812890 4.552922 3.897440 4.589010 2.507222 1.421274 5.656130 3.865020 2.449531 6.197547 5.715221 6.587400 0.000000 5.987754 2.838517 3.848742 2.451191 4.726858 5.381837 2.468968 4.344065 5.248590 3.840764 1.411992 1.410280 6.626516 0.000000 4.754586 3.739461 4.515390 4.595160 3.906262 2.456193 4.524440 2.501072 1.426429 4.453592 5.889603 5.832424 2.789485 6.419619 0.000000 1.476881 3.343325 5.673612 4.579662 5.685962 4.980193 2.547443 3.573213 4.019315 1.552460 5.110525 3.430604 5.790521 4.644583 4.087948 0.000000 4.894920 2.492594 3.801513 3.511243 4.314346 3.708996 3.228585 1.364600 2.492552 3.355480 4.743140 4.537542 4.869760 5.163839 3.004090 4.117667 0.000000 6.603149 5.290506 5.100023 5.632835 3.834737 2.479689 6.242900 4.358460 2.857226 6.462032 6.817035 7.319471 1.408697 7.582031 2.434373 5.843720 5.155713 0.000000 5.618260 4.957134 5.351154 5.635325 4.387232 2.860048 5.757305 3.819776 2.480134 5.688586 6.892259 6.988590 2.434613 7.492268 1.407659 5.064678 4.373032 1.413814 0.000000 8.013609 3.441968 1.105709 2.158189 2.167688 3.542008 4.627859 3.938384 4.178588 6.011058 2.636509 4.838489 4.647818 4.043873 5.587976 6.613144 4.801399 5.947065 6.342873 0.000000 7.208999 2.785731 1.107371 2.170430 2.181793 2.853871 4.165842 2.662571 3.032772 5.283403 3.334212 4.851577 4.112632 4.534320 4.358334 5.956382 3.256351 5.171306 5.270510 1.780469 0.000000 7.040531 3.475064 2.169013 2.722618 1.109893 2.158200 4.539531 3.790000 3.269476 5.671330 3.362547 4.923661 2.854857 4.446957 4.466774 5.653102 5.065649 4.183314 4.846198 2.523086 3.085070 0.000000 8.051475 4.222753 2.172451 3.475246 1.108314 2.145618 5.550685 4.050637 3.389958 6.627315 4.388340 6.137708 2.647036 5.666320 4.523976 6.753938 5.054449 4.011551 4.785664 2.403398 2.556058 1.770704 0.000000 2.701586 2.821865 5.258232 4.212627 5.726514 5.127579 2.183108 2.802369 3.891119 1.105278 4.924669 3.377175 6.220063 4.595661 4.120646 2.168532 2.658774 6.367659 5.436234 6.208012 5.183788 6.040984 6.730596 0.000000 2.679395 3.472761 5.984790 4.634701 6.527367 6.173297 2.169669 4.102337 5.161124 1.104664 4.849854 2.629681 7.276942 4.033633 5.534689 2.161177 4.256112 7.544406 6.754729 6.780777 6.162578 6.576993 7.607443 1.779185 0.000000 7.607465 3.448454 2.757689 2.173554 3.739488 4.925018 3.945414 4.680653 5.285665 5.464923 1.096736 3.435789 6.099421 2.181155 6.666481 6.164974 5.606136 7.323494 7.570046 2.382701 3.605133 3.468579 4.369318 6.005807 5.924834 0.000000 4.554365 3.438773 5.435815 3.918523 6.143044 6.319521 2.170939 4.736804 5.763673 2.697515 3.433097 1.096800 7.504638 2.174886 6.579321 3.528882 5.300858 8.142347 7.727753 5.916449 5.929648 5.920357 7.203791 3.637436 2.354696 4.343333 0.000000 7.754027 5.259787 4.171061 5.031182 2.649094 2.169352 6.389785 4.755942 3.438899 7.073308 6.013243 7.169579 1.097793 7.020408 3.887243 6.669334 5.808757 2.168537 3.427734 4.697255 4.508726 2.790814 2.440807 7.178190 8.127844 6.216203 8.110731 0.000000 6.749982 3.934284 4.731634 3.445052 5.604514 6.369605 3.458160 5.439639 6.318552 4.704624 2.180685 2.177563 7.566934 1.095816 7.487803 5.467993 6.232379 8.560089 8.525902 4.736707 5.461091 5.209181 6.480891 5.520052 4.708002 2.517432 2.505955 7.877346 0.000000 4.160530 3.934724 5.161587 5.028411 4.795867 3.441721 4.475749 2.657044 2.171071 4.076830 6.290384 5.861846 3.885180 6.646642 1.095928 3.763972 2.740408 3.428111 2.170151 6.261952 4.906488 5.362216 5.478192 3.547598 5.089801 7.167438 6.492222 4.982967 7.718744 0.000000 2.184712 3.051297 5.099329 4.240643 4.885366 4.011409 2.752201 2.981605 3.081421 2.182023 4.995552 3.824953 4.721369 4.831471 3.076771 1.115659 3.714046 4.728907 3.985507 6.096413 5.372497 4.902832 5.908369 2.536247 3.079608 5.997424 4.193141 5.626572 5.752531 2.920856 0.000000 2.103164 3.713272 5.911893 4.725793 5.878203 5.347591 2.782885 4.262244 4.628283 2.177870 4.992094 3.233474 6.110768 4.363432 4.837463 1.106424 4.995196 6.274606 5.686803 6.748565 6.375712 5.635865 6.964137 3.078677 2.487936 5.990002 3.177202 6.868596 5.039298 4.683545 1.783990 0.000000 5.045919 2.719367 4.235078 3.714998 5.036739 4.649288 3.136344 2.147883 3.501333 3.230877 4.739464 4.303887 5.887685 4.984923 4.055053 4.337083 1.095495 6.233629 5.441422 5.118414 3.683704 5.732417 5.801902 2.466676 3.912307 5.622371 4.967040 6.788259 5.987176 3.677799 4.205626 5.188871 0.000000 5.354938 3.504781 4.471397 4.446055 4.782372 3.961187 4.270438 2.152229 2.729217 4.216844 5.746330 5.611912 4.903499 6.239174 2.825420 4.778511 1.096143 4.966940 4.063477 5.469812 3.785394 5.635739 5.369486 3.395518 5.116716 6.556052 6.351955 5.881925 7.313959 2.445364 4.265794 5.736248 1.869500 0.000000 7.412566 6.359356 6.046023 6.644802 4.683633 3.466321 7.284605 5.454059 3.952836 7.470083 7.780588 8.323748 2.176839 8.556156 3.433113 6.738798 6.225558 1.095690 2.185197 6.815605 6.143429 4.933719 4.700340 7.393913 8.537563 8.227063 9.125297 2.497215 9.501584 4.341366 5.626103 7.112831 7.309338 5.971829 0.000000 5.777470 5.858318 6.422690 6.647828 5.482620 3.955581 6.528393 4.676290 3.467719 6.242393 7.896946 7.796403 3.433503 8.411642 2.175264 5.493303 5.042780 2.185089 1.095601 7.426718 6.293518 5.918875 5.854852 5.915304 7.256818 8.615865 8.453427 4.340161 9.444335 2.500647 4.476252 6.161979 6.074151 4.592442 2.528212 0.000000 1.025644 4.846690 7.174720 6.236083 7.182785 6.194760 4.178054 4.551707 4.960046 2.757303 6.946114 5.202631 6.854977 6.511608 4.490662 2.109218 4.531085 6.530707 5.392410 8.200584 7.191295 7.356741 8.168707 2.543105 3.046474 8.026572 5.170304 7.865777 7.347772 3.705679 2.542927 2.991603 4.684014 4.826204 7.348381 5.449380 0.000000 1.024608 5.420487 7.668738 6.666599 7.476953 6.534321 4.637715 5.386679 5.548729 3.403058 7.191685 5.388873 7.026395 6.640228 5.117579 2.116676 5.730476 6.699539 5.759639 8.640894 7.910128 7.408737 8.489533 3.696353 3.580196 8.227504 5.224277 7.927668 7.354563 4.595385 2.607483 2.392939 5.982608 6.122361 7.395735 5.805642 1.696951 0.000000 C18H19N 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 0 230.19929999999988 AuxInfo=1/0/N:17,18,19,14,13,11,12,15,5,3,10,16,8,6,4,7,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38NC3CC3CC3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s2;s2;s6s8;s7;s4;s7;s6;s11s12;s9;s1s10;s8;s13;s15s18;s3;s3;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4819877 0.3483625 0.2384734 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= 11628 NPrTT= 59109 LenC2= 10764 LenP2D= 35311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.30D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -750.710126791590 -750.823856929156 -0.113730137566 -751.003391857404 -0.179534928247 -751.002157822903 0.001234034501 -751.013864746898 -0.011706923995 -751.015286214473 -0.001421467575 -751.015299463467 -0.000013248994 -751.015301874026 -0.000002410559 -751.015115197666 0.000186676360 -751.015115391176 -0.000000193510 -751.015115474816 -0.000000083640 -751.015115653174 -0.000000178358 -751.015115660512 -0.000000007337 -751.015115661683 -0.000000001171 -751.015115661740 -0.000000000057 -751.015115661764 -0.000000000024 -751.015115662 16 7.469767186353e+02 -4.473594438404e+03 1.610504072669e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790175. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 3.98D+02 8.73D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 9.10D+01 1.41D+00. 114 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 3.20D-01 4.08D-02. 114 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 7.62D-05 5.12D-04. 65 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 1.81D-08 1.47D-05. 5 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 2.25D-12 9.33D-08. 3 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 1.59D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 529 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.958 -10.839 214.166 6.806 19.032 145.361 389.180 -11.962 408.303 17.957 66.258 286.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3560.600S Sun May 7 02:17:55 2017 -13.96524 -9.91854 -9.91685 -9.91656 -9.91194 -9.90853 -9.90760 -9.90695 -9.90519 -9.90385 -9.90331 -9.90247 -9.90176 -9.89907 -9.89728 -9.89676 -9.89490 -9.89195 -9.88564 -0.79463 -0.78864 -0.77286 -0.72584 -0.72377 -0.69434 -0.67657 -0.66128 -0.63452 -0.62948 -0.58014 -0.56645 -0.54690 -0.53238 -0.52270 -0.50375 -0.48712 -0.45242 -0.44211 -0.43159 -0.42345 -0.41171 -0.40805 -0.40104 -0.39376 -0.38552 -0.37729 -0.37489 -0.36451 -0.35073 -0.34727 -0.34053 -0.33561 -0.32922 -0.32242 -0.31465 -0.30256 -0.29549 -0.29422 -0.28878 -0.28499 -0.27677 -0.25126 -0.21878 -0.21003 -0.20847 -0.20152 -0.16745 -0.05977 -0.03866 -0.02873 -0.02724 -0.00342 0.06609 0.09055 0.09326 0.09707 0.10466 0.10908 0.10929 0.12337 0.12732 0.13016 0.13067 0.13989 0.14347 0.14858 0.15223 0.15368 0.16100 0.16371 0.16960 0.17093 0.17216 0.18837 0.19343 0.19544 0.20432 0.20661 0.21034 0.21431 0.21933 0.22825 0.23393 0.25220 0.25822 0.26354 0.26795 0.28157 0.28931 0.29212 0.29614 0.29925 0.31205 0.31642 0.32609 0.33248 0.34026 0.34295 0.35077 0.35165 0.35671 0.36722 0.37476 0.37862 0.38129 0.38726 0.39515 0.39665 0.39947 0.40225 0.41336 0.41965 0.42262 0.43116 0.43433 0.44168 0.44467 0.45666 0.46079 0.47225 0.47896 0.48452 0.50052 0.50782 0.51092 0.51668 0.53000 0.53759 0.54513 0.55367 0.56129 0.57192 0.58585 0.60007 0.61196 0.62365 0.63291 0.63504 0.64227 0.65241 0.66436 0.67811 0.69833 0.71588 0.74613 0.75136 0.76228 0.77897 0.79370 0.82217 0.84444 0.89544 0.90994 0.91666 0.92282 0.93554 0.94806 0.96123 0.97233 0.99253 0.99670 1.00019 1.01413 1.02509 1.03248 1.05383 1.09578 1.10153 1.11657 1.13376 1.13444 1.14570 1.16087 1.19127 1.20662 1.21743 1.22266 1.23191 1.25721 1.26066 1.30197 1.30629 1.34096 1.34586 1.35535 1.42986 1.48289 1.49953 1.50546 22.30549 22.43885 22.53748 22.57488 22.58367 22.59939 22.60661 22.61990 22.63507 22.67171 22.68213 22.68662 22.70446 22.72683 22.73840 22.74602 22.79484 22.83099 31.47464 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 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 -0.566971 0.015703 -0.624614 0.387721 -0.550328 0.286003 0.373884 0.281837 0.155580 -0.573822 -0.466677 -0.448565 -0.372253 -0.239171 -0.402115 -0.413898 -0.763112 -0.252312 -0.261255 0.213599 0.230659 0.237762 0.219038 0.216099 0.227759 0.237704 0.239487 0.233122 0.223306 0.244814 0.221266 0.220711 0.238538 0.238310 0.227820 0.228243 0.260295 0.275832 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C C C C C C C C C C C C C C -0.030844 0.015703 -0.180356 0.387721 -0.093528 0.286003 0.373884 0.281837 0.155580 -0.129964 -0.228973 -0.209079 -0.139131 -0.015865 -0.157301 0.028080 -0.286263 -0.024491 -0.033012 0.00000 -6.34178886e-01 -7.41855229e-02 -1.89998569e-01 2.25958088e+02 -1.08394575e+01 2.14166258e+02 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