Gaussian 09 GINC-KIMIK2023 CBGUSER 000266344 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.15889999999985 0 1 AuxInfo=1/0/N:20,21,15,22,14,18,13,12,16,19,11,17,9,10,8,7,6,4,3,2,5,1/E:(1,2)/CRV:4.3,6.3,9.3,10.3,12.3,14.2,15.2,21.1/rA:39OOOOO1NNN2NN2CCCCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s9;s6s7s8;s8s16;s5s10s18;s7;s7;s9s10;s11;s12;s13;s14;s15;s15;s2;s3;s9;s4;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2238.inp" -scrdir="/scratch/" chk=000266344.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 000266344 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 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 18 20 20 20 21 21 21 22 11 14 12 29 13 30 15 32 19 11 16 17 17 20 21 17 18 16 22 31 19 22 12 23 13 24 14 25 15 26 27 28 18 19 33 34 35 36 37 38 39 1.4375 1.4535 1.4148 0.9858 1.4336 0.9852 1.4276 0.9829 1.2011 1.4652 1.4061 1.4611 1.4334 1.4941 1.4966 1.3374 1.3997 1.3944 1.4318 1.0275 1.4582 1.2952 1.5528 1.1281 1.5567 1.1151 1.5471 1.1104 1.5358 1.1171 1.1049 1.1112 1.4167 1.4721 1.1011 1.1039 1.1033 1.1017 1.1019 1.1045 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 15 11 11 16 17 17 20 17 16 16 22 19 1 1 1 6 6 12 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 15 4 4 4 14 14 27 6 6 9 6 6 7 8 8 16 5 5 10 7 7 7 33 33 34 7 7 7 36 36 37 9 9 10 1 2 3 4 6 6 6 7 7 7 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 14 29 30 32 16 17 17 20 21 21 18 22 31 31 22 6 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 15 26 15 26 26 14 27 28 27 28 28 9 18 18 7 8 8 16 19 19 10 18 18 33 34 35 34 35 35 36 37 38 37 38 38 10 39 39 112.3081 111.9431 110.301 110.3467 131.6196 123.5348 104.6449 111.6432 110.7583 112.1682 106.6071 115.405 122.098 122.3999 124.3703 109.4247 106.5562 103.9927 115.0042 108.3281 112.9141 111.1177 110.9317 102.6937 105.2576 114.1044 112.8978 109.0444 108.096 109.3117 106.2821 111.5566 112.4211 106.1776 109.347 102.9619 115.7622 111.9007 109.8178 108.8453 110.489 103.1766 111.6936 111.9619 110.3444 130.9743 107.1645 121.8501 117.4241 111.4346 131.0722 110.101 128.0734 121.8241 119.4733 128.4825 112.0442 108.6207 109.2859 114.2024 108.0296 109.0011 107.5354 108.5429 114.1131 109.4866 108.4701 107.8361 108.2144 124.5028 113.9572 121.5394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 14 14 14 11 11 11 29 29 29 30 30 30 32 32 32 16 16 16 17 17 17 11 11 17 17 11 11 16 16 20 20 21 21 17 17 17 21 21 21 17 17 17 20 20 20 18 18 17 17 22 22 31 31 16 16 31 31 22 22 19 19 1 1 1 6 6 6 23 23 23 2 2 2 11 11 11 24 24 24 3 3 3 12 12 12 25 25 25 1 1 1 13 13 13 26 26 26 6 6 9 9 8 8 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 11 11 11 14 14 14 12 12 12 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 17 17 18 18 16 16 16 16 22 22 22 22 19 19 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 6 12 23 13 15 26 11 13 24 12 14 25 14 27 28 1 12 23 1 12 23 9 18 9 18 7 8 7 8 6 8 6 8 33 34 35 33 34 35 36 37 38 36 37 38 6 7 16 19 6 18 6 18 10 39 10 39 5 18 9 39 2 13 24 2 13 24 2 13 24 3 14 25 3 14 25 3 14 25 1 15 26 1 15 26 1 15 26 4 27 28 4 27 28 4 27 28 8 19 8 19 5 10 5 10 -105.2453 19.6735 139.1912 -17.2011 108.3552 -134.9311 -51.1011 65.6277 -173.497 -86.8599 157.9998 35.3372 -76.0724 46.9176 164.8649 81.627 -38.2324 -165.6106 -92.3966 147.744 20.3658 4.2008 -177.0214 179.0543 -2.1679 -5.5602 177.1249 179.0542 1.7394 -143.3774 33.3065 90.8529 -92.4631 173.7918 56.1512 -64.3294 -61.2192 -178.8598 60.6596 -172.8817 66.038 -55.4049 61.6433 -59.437 179.1201 -0.5454 -177.3835 -0.8813 179.5676 178.5835 -0.0417 -4.9202 176.4546 -0.4797 179.8164 -176.9643 3.3317 179.8961 -0.0889 0.5545 -179.763 106.4968 -13.6567 -137.9808 -132.0713 107.7751 -16.549 -7.052 -127.2055 108.4704 127.1046 -116.5903 6.2717 -112.6191 3.686 126.548 12.4626 128.7677 -108.3703 124.3614 2.8261 -124.0252 7.4206 -114.1146 119.0341 -114.8953 123.5695 -3.2818 97.4768 -24.7875 -149.1107 -142.6996 95.0361 -29.2872 -14.809 -137.0733 98.6035 1.9838 -178.4321 -179.1025 0.4816 -0.8915 179.0919 179.6046 -0.412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 71389 LenC2= 12425 LenP2D= 39805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.28D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00266 0.00414 0.00442 0.00513 0.00769 0.01099 0.01158 0.01184 0.01300 0.01336 0.01478 0.01497 0.01579 0.01623 0.01655 0.01838 0.01935 0.02053 0.03036 0.03507 0.03957 0.04051 0.04464 0.04664 0.05179 0.05391 0.05538 0.05885 0.06138 0.06284 0.06543 0.06761 0.07039 0.07076 0.07349 0.07386 0.07742 0.08197 0.09101 0.11245 0.11508 0.12834 0.13691 0.15215 0.15786 0.15924 0.15981 0.15998 0.16001 0.16010 0.16050 0.16087 0.16338 0.16751 0.17029 0.19027 0.19635 0.20801 0.21475 0.21860 0.22112 0.22332 0.23362 0.24685 0.24952 0.25025 0.25197 0.25453 0.26164 0.27208 0.28476 0.30225 0.30816 0.31882 0.32077 0.32521 0.32599 0.32755 0.33058 0.33126 0.33238 0.33266 0.33323 0.33419 0.33463 0.33507 0.33566 0.34150 0.34905 0.35036 0.36126 0.36639 0.36952 0.38877 0.39230 0.40162 0.40640 0.41422 0.42512 0.42630 0.43388 0.44738 0.46256 0.50211 0.50481 0.50716 0.55119 0.64756 0.93143 0.96973 RFO step: Lambda=-1.60814283D-07. 1 2 3 0.00116611 0.00000102 0.00000000 0.00000078 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.81386 2.83604 2.76863 1.87703 2.79712 1.86624 2.76172 1.87452 2.37873 2.75905 2.65705 2.73564 2.64151 2.80326 2.81397 2.52599 2.66316 2.61357 2.65239 1.97024 2.75420 2.48546 2.92980 2.08725 2.96101 2.08059 2.93761 2.08612 2.91031 2.08566 2.09309 2.08058 2.65840 2.78096 2.08684 2.07934 2.09574 2.08607 2.10041 2.08070 2.07394 1.91405 1.90760 1.92231 1.88640 2.31677 2.11846 1.82443 1.99760 2.05953 1.97639 1.84720 2.01667 2.15681 2.10962 2.11930 2.00275 1.79897 1.83248 2.05967 1.82681 1.93296 1.91899 1.92283 1.82584 1.84603 1.98799 1.96324 1.96581 1.92097 1.90016 1.84321 1.88403 1.94972 1.84201 1.91389 1.82425 2.03733 1.95131 1.88299 1.91023 1.94324 1.84502 1.94080 1.92522 1.89704 2.27510 1.87451 2.13309 2.10785 1.95723 2.21473 1.92097 2.24823 2.11367 2.10807 2.19422 1.98089 1.89344 1.91416 1.95528 1.91085 1.90804 1.88182 1.90331 1.94113 1.93303 1.89546 1.89158 1.89830 2.20236 1.99564 2.08518 -1.69259 0.57002 2.59501 -0.39390 1.81426 -2.45425 -0.82164 1.20625 -2.96301 -1.62140 2.61005 0.46759 -1.04061 1.11215 -3.11396 1.74408 -0.38217 -2.54022 -1.66744 2.48949 0.33145 -0.29857 2.87675 3.08043 -0.02744 0.14202 -2.91721 3.07989 0.02066 -2.69393 0.35223 1.19611 -2.04091 2.87818 0.79183 -1.29711 -0.97612 -3.06247 1.13177 -2.84354 1.34975 -0.76340 1.03787 -1.05202 3.11801 -0.00491 -3.05801 -0.01317 -3.12738 -3.12107 -0.01752 0.00641 3.10997 0.00098 3.14143 -3.12692 0.01353 -3.13005 0.01143 0.00125 -3.13916 1.56154 -0.51410 -2.67910 -2.49438 1.71317 -0.45183 -0.39041 -2.46605 1.65214 2.39971 -1.78633 0.30140 -1.81038 0.28677 2.37449 0.37005 2.46720 -1.72826 2.17707 0.04652 -2.13302 0.05074 -2.07981 2.02384 -1.99309 2.15955 -0.01999 1.08835 -1.06586 3.11128 -3.10226 1.02671 -1.07933 -0.88860 -3.04281 1.13433 0.02628 -3.14023 -3.08494 0.03174 -0.05729 3.08443 3.11434 -0.02713 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00010 0.00009 0.00001 -0.00002 0.00005 -0.00003 0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00001 0.00001 0.00001 -0.00006 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00003 0.00008 -0.00003 -0.00005 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00006 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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0.00012 0.00019 -0.00057 -0.00049 -0.00009 0.00003 0.00058 0.00070 -0.00027 -0.00007 0.00003 -0.00009 -0.00075 -0.00060 -0.00058 -0.00077 -0.00062 -0.00060 -0.00073 -0.00058 -0.00056 0.00036 0.00026 0.00023 0.00016 0.00006 0.00004 0.00025 0.00014 0.00012 0.00055 0.00049 0.00069 0.00051 0.00045 0.00065 0.00068 0.00061 0.00081 0.00244 0.00205 0.00210 0.00232 0.00194 0.00199 0.00222 0.00184 0.00189 -0.00038 -0.00018 -0.00044 -0.00024 0.00062 0.00040 0.00038 0.00017 0.00002 -0.00012 -0.00017 -0.00001 -0.00011 -0.00003 0.00000 -0.00008 0.00002 0.00010 0.00005 0.00009 -0.00002 -0.00003 0.00000 0.00000 -0.00008 0.00005 -0.00008 0.00005 -0.00010 0.00001 0.00003 -0.00010 0.00012 -0.00004 0.00005 -0.00001 0.00009 -0.00005 -0.00003 -0.00001 -0.00003 0.00007 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00004 0.00000 -0.00018 -0.00009 0.00014 -0.00009 -0.00008 -0.00018 -0.00006 -0.00012 0.00025 -0.00016 0.00003 0.00001 -0.00006 0.00004 -0.00003 0.00024 -0.00026 0.00000 -0.00001 0.00001 0.00004 -0.00007 -0.00002 0.00012 -0.00011 0.00016 -0.00008 0.00011 -0.00008 0.00016 -0.00007 -0.00017 0.00004 -0.00012 0.00028 0.00011 -0.00020 0.00011 -0.00014 -0.00014 0.00021 -0.00021 0.00024 0.00001 -0.00013 0.00002 0.00004 -0.00005 0.00027 0.00000 -0.00029 0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00001 0.00000 0.00003 -0.00005 0.00004 0.00001 -0.00002 -0.00006 -0.00009 0.00018 -0.00007 -0.00007 0.00011 0.00005 0.00000 -0.00005 0.00135 0.00129 0.00123 -0.00132 -0.00147 -0.00144 0.00001 -0.00017 -0.00021 -0.00106 -0.00099 -0.00110 -0.00195 -0.00160 -0.00177 0.00096 0.00112 0.00108 -0.00083 -0.00067 -0.00072 -0.00075 -0.00086 0.00085 0.00073 0.00018 0.00046 -0.00118 -0.00089 0.00064 0.00033 0.00075 0.00044 -0.00017 -0.00024 -0.00020 -0.00010 -0.00016 -0.00012 0.00018 0.00036 0.00016 0.00027 0.00045 0.00025 0.00066 0.00093 -0.00017 -0.00041 0.00004 0.00017 -0.00063 -0.00050 -0.00007 0.00005 0.00058 0.00070 -0.00011 -0.00013 0.00006 -0.00007 -0.00084 -0.00072 -0.00063 -0.00075 -0.00063 -0.00054 -0.00072 -0.00060 -0.00051 0.00021 0.00013 0.00005 0.00006 -0.00003 -0.00010 0.00012 0.00004 -0.00003 0.00082 0.00068 0.00094 0.00078 0.00064 0.00090 0.00100 0.00086 0.00112 0.00185 0.00152 0.00152 0.00178 0.00144 0.00144 0.00165 0.00132 0.00132 -0.00038 -0.00016 -0.00049 -0.00027 0.00048 0.00050 0.00021 0.00023 2.81388 2.83592 2.76847 1.87701 2.79701 1.86621 2.76171 1.87444 2.37875 2.75915 2.65710 2.73573 2.64149 2.80323 2.81397 2.52599 2.66308 2.61362 2.65231 1.97029 2.75410 2.48546 2.92983 2.08715 2.96113 2.08055 2.93766 2.08612 2.91039 2.08561 2.09306 2.08057 2.65837 2.78103 2.08685 2.07933 2.09576 2.08607 2.10044 2.08066 2.07394 1.91387 1.90751 1.92245 1.88632 2.31669 2.11828 1.82437 1.99748 2.05978 1.97623 1.84723 2.01668 2.15675 2.10966 2.11927 2.00298 1.79871 1.83247 2.05965 1.82682 1.93300 1.91892 1.92281 1.82596 1.84592 1.98814 1.96315 1.96592 1.92089 1.90032 1.84313 1.88386 1.94977 1.84189 1.91417 1.82436 2.03713 1.95142 1.88285 1.91009 1.94345 1.84481 1.94104 1.92523 1.89690 2.27511 1.87455 2.13304 2.10812 1.95723 2.21444 1.92098 2.24821 2.11368 2.10812 2.19416 1.98091 1.89344 1.91419 1.95523 1.91089 1.90805 1.88180 1.90325 1.94104 1.93320 1.89539 1.89151 1.89842 2.20241 1.99564 2.08513 -1.69124 0.57131 2.59623 -0.39522 1.81279 -2.45570 -0.82163 1.20608 -2.96322 -1.62247 2.60906 0.46650 -1.04257 1.11055 -3.11574 1.74504 -0.38105 -2.53914 -1.66827 2.48882 0.33074 -0.29932 2.87589 3.08127 -0.02671 0.14220 -2.91675 3.07872 0.01977 -2.69329 0.35257 1.19686 -2.04047 2.87801 0.79159 -1.29731 -0.97622 -3.06263 1.13165 -2.84336 1.35011 -0.76324 1.03814 -1.05158 3.11826 -0.00426 -3.05708 -0.01334 -3.12779 -3.12103 -0.01735 0.00579 3.10947 0.00091 3.14148 -3.12634 0.01423 -3.13016 0.01129 0.00130 -3.13923 1.56070 -0.51482 -2.67973 -2.49513 1.71254 -0.45237 -0.39113 -2.46665 1.65162 2.39992 -1.78620 0.30145 -1.81032 0.28674 2.37439 0.37018 2.46724 -1.72829 2.17789 0.04720 -2.13208 0.05152 -2.07917 2.02474 -1.99209 2.16040 -0.01888 1.09020 -1.06434 3.11280 -3.10049 1.02816 -1.07789 -0.88694 -3.04149 1.13565 0.02590 -3.14039 -3.08542 0.03147 -0.05681 3.08492 3.11455 -0.02690 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000019 0.004667 0.001166 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.486173e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 18 20 20 20 21 21 21 22 11 14 12 29 13 30 15 32 19 11 16 17 17 20 21 17 18 16 22 31 19 22 12 23 13 24 14 25 15 26 27 28 18 19 33 34 35 36 37 38 39 1.489 1.5008 1.4651 0.9933 1.4802 0.9876 1.4614 0.992 1.2588 1.46 1.4061 1.4476 1.3978 1.4834 1.4891 1.3367 1.4093 1.383 1.4036 1.0426 1.4575 1.3152 1.5504 1.1045 1.5669 1.101 1.5545 1.1039 1.5401 1.1037 1.1076 1.101 1.4068 1.4716 1.1043 1.1003 1.109 1.1039 1.1115 1.1011 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 13 15 11 11 16 17 17 20 17 16 16 22 19 1 1 1 6 6 12 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 15 4 4 4 14 14 27 6 6 9 6 6 7 8 8 16 5 5 10 7 7 7 33 33 34 7 7 7 36 36 37 9 9 10 1 2 3 4 6 6 6 7 7 7 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 14 29 30 32 16 17 17 20 21 21 18 22 31 31 22 6 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 15 26 15 26 26 14 27 28 27 28 28 9 18 18 7 8 8 16 19 19 10 18 18 33 34 35 34 35 35 36 37 38 37 38 38 10 39 39 109.6671 109.2973 110.14 108.083 132.741 121.3791 104.5319 114.4542 118.0021 113.239 105.8369 115.5467 123.5761 120.8722 121.4271 114.7489 103.0732 104.9931 118.0103 104.6688 110.7505 109.9501 110.1699 104.6129 105.7696 113.9033 112.4851 112.6325 110.0634 108.871 105.608 107.947 111.7108 105.5395 109.6576 104.5216 116.7302 111.8017 107.8873 109.448 111.3395 105.712 111.1994 110.3069 108.6923 130.3535 107.4013 122.2172 120.7708 112.1412 126.8944 110.0633 128.814 121.1043 120.7833 125.7198 113.4969 108.4863 109.6735 112.0294 109.4835 109.3225 107.8206 109.0519 111.2188 110.7542 108.602 108.3798 108.7648 126.186 114.3418 119.4721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 14 14 14 11 11 11 29 29 29 30 30 30 32 32 32 16 16 16 17 17 17 11 11 17 17 11 11 16 16 20 20 21 21 17 17 17 21 21 21 17 17 17 20 20 20 18 18 17 17 22 22 31 31 16 16 31 31 22 22 19 19 1 1 1 6 6 6 23 23 23 2 2 2 11 11 11 24 24 24 3 3 3 12 12 12 25 25 25 1 1 1 13 13 13 26 26 26 6 6 9 9 8 8 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 11 11 11 14 14 14 12 12 12 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 17 17 18 18 16 16 16 16 22 22 22 22 19 19 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 6 12 23 13 15 26 11 13 24 12 14 25 14 27 28 1 12 23 1 12 23 9 18 9 18 7 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.15889999999985 AuxInfo=1/0/N:20,21,15,22,14,18,13,12,16,19,11,17,9,10,8,7,6,4,3,2,5,1/E:(1,2)/CRV:4.3,6.3,9.3,10.3,12.3,14.2,15.2,21.1/rA:39OOOOO1NNN2NN2CCCCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s9;s6s7s8;s8s16;s5s10s18;s7;s7;s9s10;s11;s12;s13;s14;s15;s15;s2;s3;s9;s4;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.284027 0.000000 3.420510 3.484776 0.000000 3.214205 5.865521 3.901461 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4.553147 5.950524 2.482155 0.000000 5.405701 6.025717 3.774965 5.875824 3.553349 3.723951 5.911193 4.132106 1.403586 1.315248 4.673387 4.643294 4.727534 5.195720 4.760269 2.357359 4.534550 2.739467 2.419317 6.805492 6.694521 0.000000 2.070784 2.508798 4.429619 4.896604 6.531914 2.041664 2.410619 3.787155 4.242113 6.105286 1.104527 2.199339 3.372955 3.302959 4.342790 3.359367 2.527717 4.161951 5.587309 3.663093 2.840179 5.549219 0.000000 3.342821 2.042702 2.617452 5.524998 6.244337 2.744853 4.673278 4.641967 2.910081 4.984921 2.235888 1.101001 2.233144 3.383155 4.304264 2.950787 3.959595 4.134219 5.100182 5.779720 5.411692 4.082254 2.819702 0.000000 3.154537 2.460637 2.113428 4.536711 8.434697 4.407876 6.229109 6.692188 4.449902 6.851061 3.317643 2.177116 1.103930 2.214681 3.400418 4.823719 5.762807 6.213609 7.200259 7.592387 6.330507 5.672894 4.012613 2.809471 0.000000 2.073905 3.693347 3.257906 2.602561 8.599110 4.299270 5.666794 6.492148 4.975595 7.310875 3.258179 3.220922 2.215636 1.103684 2.152689 5.014598 5.429975 6.286286 7.426919 7.133389 5.226341 6.270495 3.907141 4.207197 2.372876 0.000000 2.762611 4.945583 2.698450 2.130888 6.061070 3.081603 5.074338 4.714875 2.766941 4.674106 3.228849 3.626543 2.911750 2.198252 1.107616 3.014767 4.196423 4.108047 4.916360 6.462863 4.988799 3.765950 4.257813 4.055418 3.878783 3.086232 0.000000 3.445487 5.295898 2.687547 2.054131 7.754565 4.599226 6.534288 6.461758 4.105788 6.117531 4.276584 4.229304 2.917592 2.181953 1.100997 4.633627 5.817387 5.837242 6.580357 7.986772 6.261672 5.030019 5.277523 4.794515 3.464615 2.522951 1.794619 0.000000 2.786069 0.993280 4.131304 5.414493 8.475766 3.973801 4.805166 6.057782 5.296380 7.534806 2.556388 2.023598 2.739479 3.174369 4.682764 4.976900 4.877730 6.108104 7.391859 5.972057 4.947976 6.652639 2.425083 2.875621 2.633475 3.279923 5.028727 5.269849 0.000000 4.353775 3.884437 0.987572 5.098784 7.482131 4.595953 6.922376 6.567747 3.367865 5.492145 4.143766 2.993119 2.042753 3.296194 3.662075 4.324432 6.033477 5.661339 6.236063 8.218016 7.297922 4.201343 5.088204 2.877999 2.227598 3.903621 3.658917 3.420192 4.447591 0.000000 3.719841 4.255993 1.720159 4.472059 5.204198 2.877236 5.350856 4.449870 1.042606 3.346521 3.190950 2.839890 2.609278 3.234789 3.125403 2.143543 4.193857 3.402917 3.947391 6.559570 5.892652 2.135154 4.225734 2.555578 3.556429 4.273401 2.430853 3.391824 4.810027 2.358998 0.000000 2.517167 5.558238 4.606175 0.991954 7.457666 3.937743 4.833149 5.402871 4.884181 6.648790 3.734625 4.644444 4.092041 2.611723 2.004923 4.564373 4.567654 5.404162 6.483940 6.218166 4.045827 5.964831 4.353368 5.455019 4.819357 2.843295 2.410683 2.878370 5.201861 5.545486 4.659078 0.000000 5.426339 6.193255 8.101229 7.553353 6.772807 4.502531 2.111609 3.940262 6.882109 7.678603 4.773777 6.037678 7.246285 6.887696 7.498916 5.535615 3.332896 5.248116 6.490084 1.104309 2.687978 7.784441 3.940028 6.308877 7.950386 7.431689 7.173686 8.576197 6.037916 8.821133 7.355497 6.674662 0.000000 5.527093 5.998128 7.500616 7.657209 5.250004 3.839915 2.123751 2.740144 5.848545 6.285913 4.506441 5.610959 6.913459 6.826300 7.328407 4.514715 2.599481 3.971837 5.051328 1.100337 3.425296 6.547236 3.899969 5.579082 7.717474 7.584206 6.783667 8.348071 6.130568 8.160473 6.482324 6.891554 1.800223 0.000000 5.668688 6.957371 8.064222 7.281174 5.478124 4.273981 2.159767 2.926631 6.364714 6.709790 5.040960 6.421988 7.478257 7.024736 7.275527 4.984772 2.847732 4.335622 5.390249 1.109019 2.813917 7.040858 4.542006 6.587399 8.357271 7.720261 6.745252 8.346738 6.913744 8.860146 7.023260 6.411045 1.805516 1.785378 0.000000 3.831876 5.465734 7.132232 5.666521 7.525750 4.042237 2.123473 4.461142 6.535858 7.881395 3.868201 5.281250 6.092352 5.314964 5.917576 5.342362 3.369359 5.528708 6.942725 2.725708 1.103899 7.674470 3.166624 5.942342 6.731500 5.620598 5.881989 6.997129 4.996719 7.946943 6.750764 4.739105 2.461441 3.703290 3.178054 0.000000 4.075920 6.323267 7.085409 5.153797 6.486387 3.799197 2.156587 3.667946 6.028982 7.019161 4.174629 5.723109 6.341618 5.413822 5.542991 4.812997 2.920036 4.743059 6.014718 2.768572 1.111490 6.978901 3.873672 6.277995 7.179388 5.895083 5.289570 6.633770 6.000381 7.997993 6.409867 4.189237 3.065825 3.786040 2.643198 1.799108 0.000000 2.342819 4.748712 5.622306 3.941786 6.761832 2.863511 2.142830 3.856212 5.149495 6.702807 2.707463 4.196995 4.703251 3.746167 4.162009 4.115718 2.678829 4.573764 5.984392 3.434858 1.101060 6.335506 2.508118 4.934909 5.461691 4.168091 4.125777 5.251639 4.347591 6.508662 5.273984 3.038069 3.694092 4.252323 3.815367 1.788135 1.798640 0.000000 5.998154 6.452863 3.726212 6.217172 4.447546 4.617970 6.914757 5.223993 2.108170 2.086795 5.378366 5.101121 4.934260 5.527763 5.017772 3.326639 5.559164 3.835990 3.416891 7.863595 7.635366 1.097484 6.323046 4.513077 5.763801 6.540951 4.117958 5.049046 7.115885 3.960203 2.393274 6.467525 8.820324 7.604509 8.124133 8.602643 7.942714 7.183884 0.000000 0.3371831 0.2501143 0.1872723 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 71389 LenC2= 12434 LenP2D= 39829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.34D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 247 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1115.46929659334 -1114.61157666774 0.857719925597 -1115.47555399877 -0.863977331030 -1115.87298148669 -0.397427487917 -1115.88400196580 -0.011020479109 -1115.89941012684 -0.015408161045 -1115.90098584014 -0.001575713301 -1115.90133546605 -0.000349625914 -1115.90145664693 -0.000121180872 -1115.90149427126 -0.000037624329 -1115.90150064091 -0.000006369651 -1115.90138877555 0.000111865358 -1115.90138891197 -0.000000136420 -1115.90138912317 -0.000000211206 -1115.90138922447 -0.000000101300 -1115.90138924891 -0.000000024434 -1115.90138925144 -0.000000002535 -1115.90138925159 -0.000000000144 -1115.90138925165 -0.000000000066 -1115.90138925162 0.000000000029 -1115.90138925 20 1.111607117556e+03 -6.575233457565e+03 2.364772972565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.45117474e+00 -1.53649575e+00 7.58686513e-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 8 8 8 8 8 7 7 7 7 7 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 -0.006595438 -0.017049996 -0.016916249 -0.013014013 -0.021743181 0.021908163 0.003904310 0.027346985 0.009663625 -0.010384000 0.006435104 -0.025705829 0.081344040 -0.005969255 -0.019093298 0.016811642 -0.002764821 0.000221516 0.018071012 0.014794237 -0.007306643 -0.002317271 -0.012141833 -0.001104251 0.011781934 -0.002346761 -0.003138230 0.008446264 0.010538296 0.000984130 0.013987512 -0.008491790 0.002117529 0.005218228 0.000257855 -0.002118599 0.000319300 -0.004603596 -0.003208682 -0.009468983 -0.000272265 -0.001083688 -0.007009855 0.015291582 0.007161604 0.002018983 0.002260611 0.002677415 -0.015334819 0.001927780 0.009900626 -0.004841517 0.000262786 0.000572726 -0.077458840 0.002627578 0.017311277 -0.002839871 -0.002390671 0.007238893 -0.011817938 -0.003962971 0.001477156 -0.021715194 -0.012185745 0.001751296 0.010363672 0.014408835 0.006756655 -0.002865383 0.000131975 -0.009933246 0.004128339 -0.004343422 -0.000673207 0.003752025 0.011788719 0.003661596 0.001717597 -0.001052331 0.005963079 0.004198446 -0.008143222 0.000569745 -0.001955603 -0.002471781 -0.002571809 0.000529761 0.002298889 0.002353260 -0.006313833 0.005234278 0.002058608 0.001010352 -0.004165066 -0.004373962 -0.001549626 -0.001738171 -0.000954867 -0.000822828 0.000609617 -0.000918972 0.000994164 0.002738787 -0.003877841 -0.000609488 -0.001985019 -0.000271811 0.006557650 0.001643475 -0.000672930 0.000516247 -0.000206785 0.000737350 0.001243020 -0.002568703 -0.001162133 0.081344040 0.013435965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1115.92906366429 -1115.92908394663 -0.000020282341 -1115.92908264590 0.000001300735 -1115.92908429000 -0.000001644106 -1115.92908434602 -0.000000056016 -1115.92908436942 -0.000000023397 -1115.92908437122 -0.000000001804 -1115.92908437140 -0.000000000177 -1115.92908437145 -0.000000000057 -1115.92908437 9 1.111048798254e+03 -6.565364653248e+03 2.359929194883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -18.842592 -18.817133 -18.811895 -18.778614 -18.713093 -14.085768 -14.067080 -14.039430 -13.998856 -13.989943 -10.034429 -10.020076 -10.013322 -10.003761 -10.001129 -9.997435 -9.985843 -9.982914 -9.971897 -9.937333 -9.936395 -9.926551 -1.015230 -0.997565 -0.977528 -0.966767 -0.946151 -0.926648 -0.910483 -0.870309 -0.839701 -0.813401 -0.755506 -0.732514 -0.708749 -0.662032 -0.658908 -0.636856 -0.620258 -0.602443 -0.585100 -0.575584 -0.558020 -0.540169 -0.534449 -0.517915 -0.498837 -0.485974 -0.482549 -0.464831 -0.453877 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-0.00692 -0.00941 0.00579 -0.00370 -0.02271 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85927 0.94834 0.92380 1.11813 1.12194 1.15017 0.29554 0.33358 0.38316 1.13237 0.85941 0.94861 0.91571 1.19243 1.11257 1.12848 0.39613 0.34633 0.38462 1.13227 0.85957 0.93396 0.92575 1.24999 1.04647 1.16167 0.48146 0.31926 0.38702 1.13236 0.85947 0.94852 0.90522 1.27006 1.12560 1.03961 0.46825 0.33507 0.33985 1.13255 0.85914 0.97788 0.86022 1.04463 1.29920 1.02207 0.21221 0.43805 0.36711 1.15920 0.83094 0.82257 0.72435 0.97610 0.98340 1.12682 0.10399 0.09232 0.39252 1.15921 0.83105 0.81608 0.74797 1.05638 0.93967 1.06515 0.20208 0.10758 0.25647 1.15980 0.83022 0.88769 0.78104 1.07904 0.92868 0.90455 0.17469 0.00749 0.26005 1.15912 0.83105 0.82521 0.74897 1.03613 0.97360 1.12084 0.19851 0.08515 0.42304 1.15981 0.83029 0.89248 0.73228 0.99296 1.05458 0.86524 -0.02468 0.21955 0.27935 1.17447 0.81398 0.74671 0.61253 0.76599 0.98197 0.78460 0.02297 0.23122 0.06798 1.17445 0.81400 0.74260 0.57391 0.84869 0.80198 0.89861 0.09119 0.04348 0.17301 1.17449 0.81398 0.74333 0.60718 0.91437 0.71205 0.90983 0.16994 0.01370 0.13107 1.17448 0.81395 0.75013 0.53900 0.88203 0.77659 0.88328 0.14364 0.08065 0.06299 1.17439 0.81421 0.74555 0.60502 0.96367 0.90762 0.72216 0.22168 0.11995 0.04394 1.17422 0.81411 0.75959 0.20404 0.91624 0.81578 0.87234 0.01034 -0.04930 0.17690 1.17434 0.81420 0.77357 0.24402 0.83473 0.84578 0.86913 0.14335 -0.08016 0.17824 1.17426 0.81398 0.75357 0.43022 0.89299 0.86686 0.86050 0.05880 0.05693 0.21855 1.17450 0.81399 0.78602 0.28071 0.87972 0.85360 0.76501 0.07546 0.17842 0.18287 1.17428 0.81433 0.73603 0.70246 0.84472 0.86701 0.96557 0.12044 0.15439 0.23322 1.17428 0.81426 0.73195 0.72010 0.90753 0.95655 0.81451 0.18465 0.21929 0.12027 1.17444 0.81427 0.77915 0.42878 0.87661 0.89386 0.79379 0.16253 0.14161 0.20372 0.50648 0.18326 0.51280 0.20129 0.51319 0.20174 0.51407 0.22712 0.51457 0.26779 0.51268 0.25000 0.48383 0.15675 0.47870 0.13566 0.46165 0.15658 0.48414 0.16482 0.51246 0.27723 0.50980 0.23595 0.50849 0.25427 0.51264 0.25755 0.50925 0.26082 0.51208 0.21752 0.51320 0.25128 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 O O O O O N N N N N 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 -0.266394 -0.416662 -0.497425 -0.424000 -0.213046 -0.212217 -0.181644 -0.013246 -0.401616 -0.001861 -0.202414 -0.161914 -0.189936 -0.106754 -0.318196 0.305743 0.202806 -0.126656 0.009693 -0.612454 -0.643397 -0.268742 0.310259 0.285909 0.285070 0.258814 0.217642 0.237321 0.359420 0.385644 0.381775 0.351039 0.210308 0.254242 0.237235 0.229805 0.229923 0.270402 0.235526 0.00000 -4.86548810e+00 -1.26671350e+00 7.34366487e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.3668 -3.2197 1.8666 12.9147 -158.2148 -119.5158 -133.1205 -20.0826 -16.3089 13.3749 -21.2644 17.4346 3.8299 -20.0826 -16.3089 13.3749 -194.5595 -8.1420 -35.4142 -27.1325 -43.7005 5.8174 38.0294 16.4225 -16.5685 -43.4780 -4543.5534 -2603.5156 -1365.2282 -275.9710 -299.6610 -190.6062 -175.6889 -137.4161 -111.2745 -1198.0593 -981.8141 -666.7850 -58.5170 -117.9754 -51.2201 0 -1115.9290844 9.149E-9 2.245E-5 -15.8095927,12.9621822,2.8474105,-14.9308895,-12.1252647,9.9439024 C01 [X(C12H17N5O5)] -4.8654881 -1.2667135 0.7343665 @ 0.000000050 0.000003917 0.000058632 0.000003417 -0.000001173 -0.000007214 0.000031264 0.000003152 -0.000018667 -0.000037422 -0.000007487 -0.000016651 -0.000019415 -0.000002086 0.000003940 -0.000023664 0.000075658 -0.000049490 0.000038147 0.000025897 -0.000004371 -0.000009085 0.000026296 -0.000040278 -0.000002901 0.000056428 0.000054068 -0.000013517 -0.000025873 -0.000007042 -0.000004636 -0.000050117 -0.000052130 -0.000007884 0.000004295 0.000018103 -0.000011639 0.000015203 0.000011658 -0.000010513 -0.000043856 0.000010391 0.000021366 0.000019738 -0.000017270 0.000016356 -0.000024065 0.000002128 -0.000007450 -0.000067397 0.000059258 -0.000002739 -0.000041584 0.000008101 0.000013833 0.000062241 -0.000003673 -0.000007944 -0.000002329 0.000025295 0.000000766 0.000007263 0.000004491 -0.000000549 -0.000016007 -0.000010171 0.000004860 0.000019694 0.000015478 -0.000008641 0.000002315 -0.000005089 0.000006398 -0.000008618 0.000002767 0.000000302 -0.000004167 -0.000011410 0.000008590 0.000001107 0.000003343 0.000013038 -0.000008613 -0.000011595 -0.000000853 0.000003595 -0.000007907 -0.000009171 0.000002132 -0.000002102 -0.000027029 -0.000020942 -0.000040558 0.000011910 0.000011023 0.000010078 0.000003561 0.000004167 0.000004225 0.000004492 0.000007347 0.000002561 0.000006368 0.000005164 -0.000002717 0.000003023 -0.000003389 0.000007035 0.000015437 -0.000012026 0.000007552 0.000006534 -0.000023883 0.000000976 -0.000004658 0.000006979 -0.000001747 294.15889999999985 AuxInfo=1/0/N:20,21,15,22,14,18,13,12,16,19,11,17,9,10,8,7,6,4,3,2,5,1/E:(1,2)/CRV:4.3,6.3,9.3,10.3,12.3,14.2,15.2,21.1/rA:39OOOOO1NNN2NN2CCCCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s9;s6s7s8;s8s16;s5s10s18;s7;s7;s9s10;s11;s12;s13;s14;s15;s15;s2;s3;s9;s4;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000266344 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H17N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.15889999999985 0 1 AuxInfo=1/0/N:20,21,15,22,14,18,13,12,16,19,11,17,9,10,8,7,6,4,3,2,5,1/E:(1,2)/CRV:4.3,6.3,9.3,10.3,12.3,14.2,15.2,21.1/rA:39OOOOO1NNN2NN2CCCCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s9;s6s7s8;s8s16;s5s10s18;s7;s7;s9s10;s11;s12;s13;s14;s15;s15;s2;s3;s9;s4;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3202.inp" -scrdir="/scratch/" chk=000266344-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 000266344 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 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000059 0.034431 0.010602 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.173370e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1978.4575491361 254 596 254 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.15889999999985 AuxInfo=1/0/N:20,21,15,22,14,18,13,12,16,19,11,17,9,10,8,7,6,4,3,2,5,1/E:(1,2)/CRV:4.3,6.3,9.3,10.3,12.3,14.2,15.2,21.1/rA:39OOOOO1NNN2NN2CCCCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s9;s6s7s8;s8s16;s5s10s18;s7;s7;s9s10;s11;s12;s13;s14;s15;s15;s2;s3;s9;s4;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.108306 0.000000 3.519633 3.675104 0.000000 2.915106 5.710391 4.208389 0.000000 7.047891 7.957429 6.912741 7.776322 0.000000 2.483777 3.725040 3.797045 4.388359 4.697664 0.000000 3.596934 4.881447 6.134521 5.640227 5.534654 2.473882 0.000000 4.588074 5.779034 5.813180 5.992505 3.091382 2.311063 2.446246 0.000000 4.035392 4.733867 2.751031 4.852773 4.163644 2.531420 4.914194 3.621946 0.000000 6.197039 6.919100 5.039288 6.688403 2.363594 4.171610 5.976094 3.813570 2.424828 0.000000 1.489027 2.469868 3.406262 4.130034 6.122639 1.460025 2.928511 3.667287 3.307674 5.371266 0.000000 2.380180 1.465099 2.535963 4.748282 6.755397 2.580980 4.349110 4.770623 3.309720 5.576371 1.550381 0.000000 2.432869 2.486927 1.480174 3.883373 7.393318 3.401853 5.395569 5.670737 3.442838 5.865205 2.485814 1.566901 0.000000 1.500769 3.348930 2.487202 2.450788 7.517988 3.316385 4.983248 5.522278 3.884288 6.216699 2.444115 2.486446 1.554517 0.000000 2.485787 4.764674 2.755804 1.461437 7.128342 3.668090 5.464819 5.535179 3.675383 5.740070 3.376423 3.648978 2.634764 1.540068 0.000000 3.550197 4.526360 3.594157 4.815851 3.682429 1.406052 3.589754 2.307663 1.383041 2.782793 2.625865 3.192427 3.763954 3.926622 3.899056 0.000000 3.424643 4.731114 5.240569 5.225488 4.343816 1.447637 1.397828 1.336695 3.622728 4.584207 2.535431 3.839920 4.798194 4.544745 4.811094 2.257012 0.000000 4.646571 5.672740 4.967616 5.778818 2.431697 2.266949 3.558728 1.409282 2.442607 2.449521 3.697224 4.456135 5.159714 5.220318 5.069214 1.406766 2.191118 0.000000 5.968088 6.860493 5.654226 6.737893 1.258768 3.669365 4.960709 2.598384 2.905993 1.457463 5.054570 5.596960 6.159626 6.334609 5.976561 2.506714 3.631571 1.471622 0.000000 5.067545 6.004686 7.475287 7.058749 5.679319 3.738349 1.483424 2.859580 5.992105 6.628049 4.304397 5.607301 6.782573 6.458333 6.920413 4.620021 2.423065 4.199896 5.407686 0.000000 3.309977 5.286759 6.434211 4.970821 6.562397 3.182856 1.489090 3.542805 5.607826 6.873404 3.292966 4.813975 5.555735 4.754373 5.162906 4.400431 2.475045 4.553147 5.950524 2.482155 0.000000 5.405701 6.025718 3.774965 5.875824 3.553349 3.723952 5.911193 4.132106 1.403586 1.315247 4.673388 4.643295 4.727534 5.195720 4.760270 2.357359 4.534550 2.739467 2.419317 6.805492 6.694521 0.000000 2.070784 2.508798 4.429619 4.896604 6.531914 2.041664 2.410619 3.787155 4.242113 6.105285 1.104526 2.199338 3.372955 3.302959 4.342791 3.359367 2.527718 4.161951 5.587309 3.663093 2.840179 5.549219 0.000000 3.342821 2.042702 2.617451 5.524998 6.244336 2.744852 4.673277 4.641966 2.910081 4.984921 2.235888 1.101002 2.233145 3.383156 4.304264 2.950787 3.959595 4.134218 5.100182 5.779720 5.411691 4.082254 2.819701 0.000000 3.154537 2.460638 2.113428 4.536711 8.434697 4.407876 6.229109 6.692188 4.449903 6.851061 3.317643 2.177116 1.103930 2.214681 3.400418 4.823719 5.762807 6.213610 7.200260 7.592388 6.330507 5.672895 4.012613 2.809472 0.000000 2.073905 3.693348 3.257906 2.602561 8.599110 4.299270 5.666793 6.492149 4.975596 7.310875 3.258179 3.220922 2.215637 1.103684 2.152689 5.014598 5.429975 6.286287 7.426920 7.133389 5.226341 6.270496 3.907140 4.207197 2.372877 0.000000 2.762610 4.945583 2.698450 2.130888 6.061070 3.081603 5.074337 4.714875 2.766941 4.674105 3.228849 3.626542 2.911750 2.198252 1.107616 3.014767 4.196423 4.108048 4.916360 6.462863 4.988798 3.765951 4.257813 4.055418 3.878783 3.086232 0.000000 3.445487 5.295899 2.687547 2.054131 7.754564 4.599226 6.534288 6.461759 4.105788 6.117530 4.276585 4.229304 2.917592 2.181954 1.100997 4.633627 5.817387 5.837242 6.580357 7.986772 6.261672 5.030019 5.277523 4.794516 3.464616 2.522952 1.794619 0.000000 2.786069 0.993280 4.131303 5.414492 8.475766 3.973800 4.805166 6.057782 5.296380 7.534805 2.556388 2.023598 2.739478 3.174369 4.682764 4.976899 4.877730 6.108104 7.391859 5.972057 4.947976 6.652639 2.425082 2.875621 2.633475 3.279923 5.028727 5.269850 0.000000 4.353775 3.884437 0.987572 5.098784 7.482130 4.595952 6.922375 6.567746 3.367865 5.492144 4.143766 2.993120 2.042753 3.296194 3.662075 4.324431 6.033477 5.661339 6.236063 8.218016 7.297921 4.201343 5.088203 2.877999 2.227599 3.903622 3.658916 3.420192 4.447591 0.000000 3.719840 4.255993 1.720159 4.472058 5.204198 2.877236 5.350855 4.449870 1.042606 3.346521 3.190950 2.839890 2.609278 3.234788 3.125402 2.143542 4.193857 3.402918 3.947391 6.559570 5.892652 2.135155 4.225734 2.555578 3.556429 4.273401 2.430853 3.391823 4.810026 2.358997 0.000000 2.517167 5.558239 4.606175 0.991954 7.457666 3.937743 4.833149 5.402871 4.884181 6.648789 3.734624 4.644444 4.092041 2.611723 2.004923 4.564374 4.567654 5.404162 6.483940 6.218166 4.045827 5.964832 4.353368 5.455019 4.819357 2.843295 2.410682 2.878370 5.201861 5.545486 4.659077 0.000000 5.426339 6.193255 8.101229 7.553353 6.772807 4.502530 2.111609 3.940262 6.882110 7.678603 4.773777 6.037678 7.246286 6.887696 7.498916 5.535615 3.332896 5.248116 6.490083 1.104309 2.687978 7.784441 3.940028 6.308877 7.950387 7.431689 7.173685 8.576197 6.037916 8.821133 7.355497 6.674662 0.000000 5.527093 5.998128 7.500616 7.657209 5.250004 3.839916 2.123752 2.740144 5.848545 6.285913 4.506441 5.610959 6.913459 6.826301 7.328407 4.514715 2.599481 3.971837 5.051328 1.100337 3.425296 6.547236 3.899970 5.579082 7.717475 7.584206 6.783667 8.348071 6.130569 8.160473 6.482323 6.891554 1.800223 0.000000 5.668687 6.957371 8.064222 7.281174 5.478124 4.273981 2.159768 2.926631 6.364714 6.709790 5.040960 6.421988 7.478257 7.024736 7.275527 4.984772 2.847732 4.335622 5.390248 1.109019 2.813916 7.040858 4.542006 6.587399 8.357271 7.720260 6.745252 8.346738 6.913744 8.860145 7.023259 6.411044 1.805516 1.785378 0.000000 3.831876 5.465735 7.132232 5.666522 7.525750 4.042238 2.123474 4.461143 6.535859 7.881395 3.868201 5.281250 6.092353 5.314964 5.917577 5.342364 3.369360 5.528709 6.942726 2.725709 1.103900 7.674470 3.166624 5.942342 6.731501 5.620598 5.881989 6.997130 4.996719 7.946944 6.750764 4.739105 2.461441 3.703291 3.178054 0.000000 4.075920 6.323267 7.085409 5.153797 6.486386 3.799197 2.156587 3.667946 6.028983 7.019160 4.174629 5.723108 6.341618 5.413822 5.542991 4.812997 2.920036 4.743059 6.014718 2.768572 1.111490 6.978901 3.873673 6.277995 7.179389 5.895083 5.289570 6.633770 6.000382 7.997992 6.409866 4.189237 3.065825 3.786040 2.643198 1.799109 0.000000 2.342819 4.748712 5.622306 3.941786 6.761832 2.863511 2.142830 3.856213 5.149496 6.702807 2.707463 4.196995 4.703251 3.746167 4.162010 4.115718 2.678830 4.573765 5.984392 3.434859 1.101060 6.335506 2.508118 4.934909 5.461691 4.168091 4.125777 5.251639 4.347591 6.508662 5.273983 3.038069 3.694092 4.252323 3.815367 1.788136 1.798640 0.000000 5.998154 6.452864 3.726213 6.217172 4.447546 4.617971 6.914757 5.223993 2.108170 2.086795 5.378367 5.101121 4.934260 5.527764 5.017773 3.326639 5.559164 3.835990 3.416892 7.863595 7.635366 1.097484 6.323046 4.513077 5.763802 6.540952 4.117959 5.049046 7.115885 3.960202 2.393275 6.467525 8.820325 7.604509 8.124134 8.602644 7.942714 7.183885 0.000000 C12H17N5O5 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 0 294.15889999999985 AuxInfo=1/0/N:20,21,15,22,14,18,13,12,16,19,11,17,9,10,8,7,6,4,3,2,5,1/E:(1,2)/CRV:4.3,6.3,9.3,10.3,12.3,14.2,15.2,21.1/rA:39OOOOO1NNN2NN2CCCCCC3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s9;s6s7s8;s8s16;s5s10s18;s7;s7;s9s10;s11;s12;s13;s14;s15;s15;s2;s3;s9;s4;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3371831 0.2501143 0.1872723 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= 13861 NPrTT= 71389 LenC2= 12434 LenP2D= 39829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.34D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 247 247 247 247 247 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1115.49920193273 -1115.48872650015 0.010475432574 -1115.45665812127 0.032068378884 -1113.37058972900 2.086068392267 -1113.37057693087 0.000012798138 -1112.83272396803 0.537852962836 -1114.27787774428 -1.445153776255 -1108.56122726184 5.716650482442 -1115.42563335189 -6.864406090051 -1115.49913389405 -0.073500542161 -1115.77220235812 -0.273068464067 -1115.91896069346 -0.146758335343 -1115.92324429698 -0.004283603514 -1115.92851808095 -0.005273783975 -1115.92907507077 -0.000556989816 -1115.92910911781 -0.000034047044 -1115.92911313314 -0.000004015332 -1115.92911345567 -0.000000322524 -1115.92911351783 -0.000000062156 -1115.92911353563 -0.000000017807 -1115.92911353844 -0.000000002807 -1115.92911353983 -0.000000001391 -1115.92911353990 -0.000000000070 -1115.92911353991 -0.000000000009 -1115.92911354 24 1.111048611203e+03 -6.565364373146e+03 2.359929099267e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712423. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 4.58D+02 1.10D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 3.57D+02 2.70D+00. 117 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.44D+00 8.24D-02. 117 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 6.52D-04 1.79D-03. 87 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 9.25D-08 3.11D-05. 13 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 1.16D-11 3.26D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.84D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 570 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.615 -8.119 215.025 7.164 3.425 123.409 436.173 -22.864 378.531 26.655 5.839 198.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4476.600S Sun Mar 4 03:36:14 2018 -18.84260 -18.81715 -18.81190 -18.77861 -18.71308 -14.08576 -14.06708 -14.03943 -13.99886 -13.98994 -10.03444 -10.02008 -10.01333 -10.00375 -10.00112 -9.99744 -9.98584 -9.98291 -9.97190 -9.93734 -9.93639 -9.92655 -1.01524 -0.99757 -0.97753 -0.96677 -0.94615 -0.92665 -0.91048 -0.87031 -0.83970 -0.81340 -0.75551 -0.73252 -0.70875 -0.66203 -0.65891 -0.63686 -0.62026 -0.60244 -0.58510 -0.57559 -0.55802 -0.54017 -0.53446 -0.51792 -0.49884 -0.48598 -0.48255 -0.46483 -0.45388 -0.44485 -0.43876 -0.43543 -0.42582 -0.41930 -0.41493 -0.41339 -0.40315 -0.39748 -0.38068 -0.36969 -0.36576 -0.36099 -0.35620 -0.34784 -0.33900 -0.33256 -0.32753 -0.32195 -0.31531 -0.29877 -0.28144 -0.27004 -0.26555 -0.25455 -0.23957 -0.23045 -0.22253 -0.21126 -0.18121 -0.17701 -0.06144 -0.04728 -0.04367 -0.01874 -0.00053 0.00339 0.03020 0.03537 0.04804 0.05804 0.06539 0.07313 0.08253 0.08471 0.09194 0.09578 0.09957 0.10066 0.10427 0.10688 0.12190 0.12764 0.13070 0.13987 0.14358 0.15088 0.15717 0.16071 0.16525 0.16985 0.17923 0.18313 0.19202 0.20112 0.20713 0.21147 0.21765 0.23052 0.23300 0.23753 0.24790 0.25369 0.25726 0.26010 0.26867 0.27576 0.27722 0.29326 0.29494 0.30501 0.31220 0.31475 0.32392 0.32654 0.33581 0.33648 0.34195 0.34564 0.35287 0.35829 0.36497 0.37143 0.37684 0.38748 0.39168 0.39843 0.41452 0.41699 0.42676 0.43451 0.44389 0.45134 0.47472 0.48684 0.49272 0.49939 0.52217 0.54310 0.55137 0.56209 0.56689 0.58587 0.59154 0.60275 0.61095 0.62653 0.63862 0.65377 0.65661 0.67954 0.68877 0.70412 0.71559 0.72081 0.73584 0.75095 0.76634 0.76913 0.78952 0.79782 0.81945 0.82817 0.83498 0.84016 0.85405 0.86501 0.87105 0.88179 0.90078 0.90963 0.92036 0.92582 0.93497 0.94412 0.96105 0.97230 0.98102 1.00008 1.01908 1.03214 1.04359 1.04645 1.05998 1.06969 1.07738 1.08715 1.09417 1.12312 1.13056 1.14485 1.15490 1.16155 1.17098 1.20333 1.21638 1.24795 1.26771 1.30251 1.33434 1.40015 1.42609 1.46556 1.50735 1.52965 1.58741 1.60325 1.67550 1.70370 1.75373 1.80799 22.34917 22.38316 22.43970 22.47825 22.49034 22.52247 22.54902 22.57060 22.57939 22.58553 22.61391 22.69986 31.48686 31.50232 31.51506 31.54579 31.57355 41.43998 41.47028 41.47510 41.51592 41.58973 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 O O O O O N N N N N 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 -0.266334 -0.416633 -0.497364 -0.423978 -0.213051 -0.212418 -0.181896 -0.013288 -0.401746 -0.001971 -0.202483 -0.161869 -0.190205 -0.106748 -0.318241 0.305913 0.203398 -0.126906 0.009781 -0.612426 -0.643486 -0.268638 0.310240 0.285946 0.285134 0.258813 0.217680 0.237340 0.359424 0.385653 0.381834 0.351036 0.210322 0.254223 0.237231 0.229852 0.229943 0.270369 0.235546 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 21 22 O O O O O N N N N N C C C C C C C C C C C C -0.266334 -0.057209 -0.111711 -0.072942 -0.213051 -0.212418 -0.181896 -0.013288 -0.019912 -0.001971 0.107757 0.124077 0.094929 0.152065 0.136780 0.305913 0.203398 -0.126906 0.009781 0.089350 0.086678 -0.033092 0.00000 -4.82557612e+00 9.09664162e-01 -1.30546522e+00 2.12615233e+02 -8.11917137e+00 2.15024639e+02 7.16421407e+00 3.42523670e+00 1.23408936e+02 -5.4029 -0.0009 -0.0008 0.0002 7.1961 12.1272 36.9068 42.2651 66.4715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.8315 42.0991 66.4576 76.1130 85.5070 96.5545 114.0398 129.4901 140.5425 151.1513 186.4760 191.4515 199.5016 216.3970 229.5622 254.6989 280.8952 298.8177 309.0293 320.3774 332.6530 336.6094 366.5050 377.4909 403.9386 420.1931 434.6853 457.1989 474.0630 490.5623 513.4459 522.7488 589.3643 593.0998 635.1158 646.6407 698.7478 718.4345 725.3319 746.2075 762.6672 772.7461 820.9967 863.3595 873.4274 875.3314 898.2471 904.3782 934.1826 947.5462 967.2618 973.2940 1001.8328 1017.2768 1021.8089 1027.6214 1049.6343 1061.5909 1092.4054 1093.7151 1125.8105 1144.9789 1160.7383 1168.8273 1187.1647 1199.7446 1209.2819 1227.3903 1249.8130 1267.4295 1282.1907 1293.9280 1302.8494 1313.1956 1322.8044 1342.3402 1359.1697 1361.4047 1371.9349 1372.7363 1383.1150 1414.9689 1429.1231 1442.4376 1455.7350 1458.5157 1474.6271 1480.3889 1490.2822 1512.6313 1549.9861 1573.5155 1611.3617 1627.4548 2940.8264 2965.2161 2997.0240 3040.3091 3041.3732 3051.4862 3057.5944 3058.7441 3089.4859 3103.0664 3108.9128 3117.1878 3121.8966 3158.1761 3532.9438 3549.9489 3608.5998 5.5362 7.9804 6.9341 3.0597 5.1515 4.4984 3.1024 3.2809 6.4781 4.6185 1.9445 1.6042 2.8045 2.2034 3.8288 3.3728 7.4365 4.0912 3.5676 1.8654 1.8091 5.1812 3.9608 1.2321 3.2502 2.8087 1.6875 3.0652 4.8947 7.3655 3.8369 5.8704 9.0114 6.6914 7.1733 11.8678 9.0743 7.0773 5.5666 4.4441 3.6874 11.7590 6.8045 1.8832 1.9741 5.3204 4.2731 1.3263 5.8689 4.0699 2.1442 4.2764 4.5269 3.7683 3.7721 4.8262 1.6927 2.5658 1.2428 2.1786 3.1744 1.4386 1.2392 3.0626 1.5658 2.2048 1.2671 1.5370 5.0222 1.3236 1.6777 1.5418 2.4412 1.3972 4.0945 1.1625 1.3359 1.4920 1.3126 1.4328 1.4811 1.6684 1.1405 1.2802 1.0869 1.0613 1.0748 1.0552 1.0942 7.9338 3.3902 4.2708 2.1566 8.4543 1.0461 1.0407 1.0666 1.0867 1.0858 1.0879 1.0879 1.0949 1.0881 1.0981 1.1006 1.0920 1.1001 1.0895 1.0662 1.0657 1.0669 0.0044 0.0083 0.0180 0.0104 0.0222 0.0247 0.0238 0.0324 0.0754 0.0622 0.0398 0.0346 0.0658 0.0608 0.1189 0.1289 0.3457 0.2152 0.2007 0.1128 0.1179 0.3459 0.3135 0.1034 0.3125 0.2922 0.1879 0.3775 0.6481 1.0443 0.5960 0.9452 1.8442 1.3868 1.7048 2.9238 2.6104 2.1522 1.7255 1.4580 1.2637 4.1371 2.7023 0.8270 0.8873 2.4018 2.0313 0.6391 3.0176 2.1529 1.1820 2.3868 2.6770 2.2976 2.3204 3.0028 1.0988 1.7037 0.8738 1.5354 2.3705 1.1112 0.9837 2.4651 1.3002 1.8698 1.0917 1.3642 4.6220 1.2527 1.6251 1.5209 2.4414 1.4196 4.2213 1.2342 1.4540 1.6293 1.4556 1.5908 1.6694 1.9681 1.3724 1.5693 1.3571 1.3302 1.3770 1.3625 1.4318 10.6954 4.7988 6.2302 3.2992 13.1931 5.3302 5.3914 5.6445 5.9184 5.9175 5.9684 5.9921 6.0356 6.1191 6.2296 6.2678 6.2519 6.3171 6.4023 7.8410 7.9126 8.1856 0.9603 3.6277 1.8775 2.4672 3.1247 1.8096 6.9196 4.1319 2.2757 3.6566 1.3174 0.6702 0.3864 7.0152 7.5374 7.9494 7.1890 4.4099 13.8461 33.0816 61.6799 14.5934 26.9468 130.7511 34.1149 40.8389 68.9490 5.1579 4.3109 15.5251 5.8328 19.6199 1.4503 6.5663 3.8944 5.2250 1.4112 25.8248 18.9913 21.7031 5.5260 9.5745 24.3045 21.9789 104.6922 41.2262 60.7381 65.1014 85.0004 70.8878 38.3672 17.5251 86.7470 46.8700 76.5449 17.5834 14.4336 6.9666 8.1271 13.9626 74.1180 38.9101 39.8182 42.8665 10.9856 19.9655 11.6510 31.7421 81.2108 7.4398 1.7482 6.6905 12.8773 10.1107 138.9748 19.7694 2.5176 5.5769 17.7346 6.0229 10.0809 38.5337 7.3947 4.0305 2.9879 20.6275 5.1773 33.1194 3.6082 275.5065 109.4344 139.7257 55.6831 481.7927 88.5812 84.7356 29.0685 1.7266 9.2500 25.2908 45.7948 32.2815 6.8034 15.3995 8.3251 24.6365 15.8884 858.1455 16.5569 6.5125 40.3870 8 8 8 8 8 7 7 7 7 7 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 -0.05 0.07 -0.12 0.06 -0.17 -0.09 -0.03 -0.03 0.11 0.15 0.25 -0.03 0.00 0.00 -0.06 -0.03 -0.02 0.03 -0.03 -0.02 0.11 -0.03 -0.01 0.06 0.00 -0.02 -0.06 0.01 -0.01 -0.11 0.00 -0.02 -0.06 0.03 -0.09 -0.01 0.00 -0.03 0.03 0.01 0.05 -0.01 0.09 0.15 0.02 -0.01 -0.02 -0.01 -0.04 -0.02 0.07 -0.02 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.00 0.23 -0.12 -0.05 0.06 0.01 -0.02 -0.11 0.02 -0.05 -0.12 0.04 -0.14 0.05 0.01 -0.04 0.03 0.00 0.02 0.00 0.09 0.16 -0.01 0.12 0.15 0.13 0.04 -0.13 -0.15 -0.08 -0.07 0.17 0.00 -0.03 0.00 0.11 0.26 -0.14 0.01 0.01 0.25 0.05 0.04 0.25 -0.07 -0.04 0.29 -0.08 -0.04 0.07 -0.19 -0.09 0.12 -0.14 -0.05 -0.03 0.02 -0.02 -0.14 0.01 0.01 -0.02 -0.13 0.05 0.02 -0.03 0.00 -0.08 0.39 -0.07 0.02 -0.09 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