Gaussian 09 GINC-KIMIK2025 CBGUSER 000271935 EM64L-G09RevD.01 15-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 270.13419999999985 0 1 AuxInfo=1/0/N:20,16,15,18,14,10,13,11,19,12,17,8,9,7,4,3,2,6,5,1/CRV:2.3,4.3,9.3,11.3,18.1,19.1/rA:37OOOOO1O1NNNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s2s10;s1s7s10;s3s11;s1s13;s4s14;s7;s5s7s9;s16;s6s9s18;s18;s10;s11;s12;s13;s14;s15;s15;s8;s8;s2;s3;s16;s9;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29664.inp" -scrdir="/scratch/" chk=000271935.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 000271935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 16 16 14 14 14 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 15.9949146 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 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 0 2 2 2 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 18 18 20 20 20 12 14 11 30 13 31 15 34 17 19 12 16 17 10 28 29 17 19 33 11 12 21 13 22 23 14 24 15 25 26 27 18 32 19 20 35 36 37 1.4427 1.4461 1.4224 0.9962 1.4217 1.0064 1.4277 0.9815 1.2208 1.2099 1.4936 1.4131 1.4323 1.4899 1.0173 1.0206 1.4097 1.4426 1.0326 1.5488 1.5549 1.1266 1.5477 1.115 1.1192 1.5375 1.1178 1.5393 1.1142 1.1083 1.1071 1.356 1.0987 1.4723 1.4897 1.0988 1.105 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 13 15 12 12 16 10 10 28 17 17 19 8 8 8 11 11 12 2 2 2 10 10 13 1 1 1 7 7 10 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 26 7 7 18 5 5 7 16 16 19 6 6 9 18 18 18 35 35 36 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 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 14 30 31 34 16 17 17 28 29 29 19 33 33 11 12 21 12 21 21 10 13 22 13 22 22 7 10 23 10 23 23 11 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 18 32 32 7 9 9 19 20 20 9 18 18 35 36 37 36 37 37 118.3607 109.9869 110.6147 110.3108 118.604 119.6218 120.8557 110.3353 110.6814 106.7593 125.5003 116.641 117.8539 110.549 104.9584 112.5719 111.4789 107.2876 110.061 108.4693 109.7368 103.4985 110.804 112.052 111.9713 100.3837 115.0056 107.8611 111.4569 110.1385 111.4232 109.1517 112.6969 102.8334 109.6295 110.5661 111.7881 110.4706 102.6695 108.1008 112.928 111.3111 110.9388 109.5459 103.6439 110.7566 112.0796 111.0056 109.5883 122.2089 115.7511 122.0225 122.7667 121.3028 115.8667 121.2752 122.1461 116.5787 117.0065 128.7577 114.2358 112.0259 111.4956 111.6469 106.7444 107.99 106.6428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 30 30 30 31 31 31 34 34 34 16 16 16 17 17 17 12 12 17 17 12 12 16 16 28 28 28 29 29 29 19 19 33 33 17 17 33 33 8 8 8 12 12 12 21 21 21 8 8 8 11 11 11 21 21 21 2 2 2 10 10 10 22 22 22 3 3 3 11 11 11 24 24 24 1 1 1 13 13 13 25 25 25 7 7 32 32 16 16 20 20 16 16 16 19 19 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 18 18 18 18 18 18 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 10 10 10 10 10 10 17 17 17 17 19 19 19 19 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 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 7 10 23 13 15 25 10 13 22 11 14 24 14 26 27 1 10 23 1 10 23 18 32 18 32 5 9 5 9 11 12 21 11 12 21 5 7 5 7 6 18 6 18 2 13 22 2 13 22 2 13 22 1 7 23 1 7 23 1 7 23 3 14 24 3 14 24 3 14 24 1 15 25 1 15 25 1 15 25 4 26 27 4 26 27 4 26 27 19 20 19 20 6 9 6 9 35 36 37 35 36 37 164.0974 44.3733 -80.6382 -52.2102 -172.8827 69.8051 -80.3015 40.8741 160.5379 -74.5972 47.4572 167.9826 74.4968 -165.7253 -48.2777 106.7158 -131.0237 -6.8197 -62.4137 59.8467 -175.9493 -171.7315 9.7664 -2.7411 178.7569 -11.8916 170.9819 179.2287 2.1022 143.2654 -96.4093 23.2977 25.3217 145.6469 -94.646 -178.4756 -1.3035 2.3489 179.521 -179.1272 0.9244 0.0392 -179.9092 -73.9153 165.5692 39.7141 169.7425 49.2269 -76.6281 49.1769 -71.3387 162.8063 -161.1549 85.4533 -38.0235 -41.448 -154.8398 81.6833 77.4771 -35.9147 -159.3916 -53.9175 -177.8029 58.5054 65.8419 -58.0435 178.2648 -168.2579 67.8567 -55.835 -63.9994 50.3372 175.8947 57.7851 172.1216 -62.3208 -179.2432 -64.9066 60.6509 -101.7484 143.7869 20.8781 139.2855 24.8207 -98.088 13.5275 -100.9373 136.1539 2.3516 -177.5512 -179.2398 0.8575 178.6749 -1.384 -1.4173 178.5239 -55.1356 -174.6959 66.1298 124.9574 5.397 -113.7772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61197 LenC2= 10677 LenP2D= 34377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.44D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00281 0.00454 0.00485 0.00721 0.00906 0.01044 0.01184 0.01210 0.01250 0.01349 0.01379 0.01511 0.01585 0.01946 0.02147 0.02685 0.02913 0.03032 0.03271 0.03969 0.04288 0.04441 0.04669 0.04802 0.04999 0.05077 0.05332 0.05382 0.05464 0.05920 0.06290 0.06623 0.06796 0.07151 0.07269 0.07353 0.08338 0.08469 0.11276 0.11488 0.12632 0.13536 0.15001 0.15353 0.15813 0.15997 0.16005 0.16022 0.16071 0.16103 0.16196 0.16604 0.16943 0.18073 0.18138 0.19352 0.21484 0.21786 0.22640 0.23165 0.23485 0.23808 0.24897 0.25269 0.25505 0.26740 0.26941 0.27658 0.28583 0.29189 0.30418 0.31238 0.31676 0.31829 0.32099 0.32187 0.32586 0.32814 0.33017 0.33198 0.33584 0.33796 0.33890 0.33925 0.34325 0.35305 0.35934 0.37459 0.39591 0.41307 0.41758 0.42126 0.42424 0.42679 0.43756 0.44251 0.44771 0.47142 0.48409 0.50972 0.52307 0.53449 0.85320 0.97112 RFO step: Lambda=-2.18214112D-07. 1 2 0.00100507 0.00000081 0.00000073 0.00000021 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 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 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 2.76998 2.81120 2.76925 1.88299 2.77178 1.90354 2.76746 1.87446 2.39568 2.38687 2.80082 2.65102 2.67259 2.79001 1.93963 1.94221 2.63869 2.70219 1.93851 2.92584 2.96100 2.09502 2.91509 2.08936 2.09486 2.90567 2.08705 2.89584 2.10115 2.08395 2.09372 2.59648 2.06600 2.78178 2.84936 2.08483 2.08801 2.08797 2.02192 1.85119 1.92565 1.86959 2.10173 2.05845 2.11950 1.98237 1.94167 1.92879 2.23767 2.01523 2.03028 1.90708 1.88591 1.97043 1.95249 1.85540 1.89365 1.91240 1.93514 1.83528 1.92517 1.92109 1.93291 1.81548 2.04150 1.92838 1.93747 1.87690 1.85921 1.91642 1.97823 1.83558 1.90258 1.90738 1.92209 1.90459 1.82254 1.90009 2.00298 1.91630 1.91325 1.93781 1.84341 1.95228 1.91728 1.90838 1.90348 2.15995 2.00229 2.12092 2.16840 2.12617 1.98857 2.06883 2.15481 2.05952 2.09584 2.19604 1.99129 1.94662 1.93118 1.93174 1.89738 1.89843 1.85577 2.85879 0.71557 -1.41478 -0.93102 -3.08052 1.16027 -1.40449 0.72462 2.81450 -1.28268 0.84963 2.95021 0.98140 3.05885 -1.15571 1.98751 -2.08560 -0.05819 -1.06549 1.14458 -3.11119 -3.08829 0.06087 -0.03844 3.11072 -0.06834 3.08287 -3.12039 0.03082 2.77408 -1.38092 0.71340 0.58461 2.71281 -1.47607 -3.13895 -0.00671 0.00768 3.13992 3.13568 -0.01126 -0.01099 3.12526 -1.23071 2.91742 0.77936 2.96490 0.82984 -1.30822 0.90070 -1.23436 2.91076 -2.75146 1.45275 -0.58554 -0.65148 -2.73047 1.51443 1.38980 -0.68918 -2.72747 -1.02734 3.07915 0.97764 1.09429 -1.08241 3.09927 -3.05780 1.04869 -1.05281 -1.02856 1.00933 -3.10981 1.11144 -3.13385 -0.96981 -3.07931 -1.04142 1.12262 -1.03835 -3.07087 1.12402 -3.12259 1.12808 -0.96023 0.99493 -1.03759 -3.12589 0.01798 -3.13076 -3.13167 0.00277 -3.14152 0.00577 0.00682 -3.12907 0.00842 -2.10602 2.12457 -3.14029 1.02846 -1.02413 -0.00007 0.00006 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00005 -0.00003 -0.00001 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00006 0.00006 -0.00002 0.00008 -0.00011 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00002 0.00001 -0.00005 0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00006 0.00006 0.00000 -0.00001 0.00006 -0.00005 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00005 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00003 0.00002 -0.00003 -0.00001 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00005 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00005 -0.00003 -0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00005 -0.00002 -0.00004 0.00001 -0.00004 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00007 -0.00005 0.00001 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-0.00001 0.00014 -0.00013 0.00002 -0.00005 0.00003 0.00017 -0.00002 -0.00004 0.00023 -0.00007 -0.00029 -0.00042 -0.00010 -0.00033 0.00007 -0.00019 -0.00004 0.00121 0.00118 0.00100 0.00048 0.00060 0.00066 -0.00018 -0.00033 -0.00043 0.00047 0.00046 0.00011 -0.00010 -0.00011 -0.00047 -0.00038 -0.00050 0.00020 0.00008 0.00038 0.00032 -0.00020 -0.00026 -0.00201 -0.00200 -0.00225 -0.00258 -0.00257 -0.00283 0.00003 0.00009 0.00016 0.00021 0.00019 0.00015 0.00007 0.00003 0.00017 0.00014 0.00040 0.00012 0.00008 0.00035 0.00029 0.00025 0.00052 -0.00023 -0.00011 0.00021 0.00000 0.00011 0.00043 -0.00003 0.00008 0.00041 -0.00023 -0.00045 -0.00036 -0.00008 -0.00030 -0.00021 -0.00020 -0.00043 -0.00034 0.00010 0.00031 0.00030 0.00019 0.00039 0.00038 0.00003 0.00024 0.00023 -0.00088 -0.00076 -0.00069 -0.00095 -0.00083 -0.00076 -0.00102 -0.00090 -0.00084 0.00007 0.00018 0.00019 0.00031 -0.00027 -0.00022 -0.00038 -0.00033 -0.00124 -0.00164 -0.00124 -0.00113 -0.00153 -0.00113 -0.00035 0.00029 0.00008 -0.00002 0.00004 0.00000 -0.00007 0.00003 0.00008 0.00008 0.00003 -0.00007 -0.00006 -0.00024 -0.00006 -0.00006 -0.00008 -0.00003 0.00000 -0.00002 0.00029 -0.00001 -0.00012 0.00004 -0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00006 -0.00001 -0.00004 -0.00003 -0.00007 -0.00002 0.00011 -0.00008 0.00028 0.00022 -0.00019 0.00021 -0.00023 0.00007 0.00016 0.00021 0.00019 0.00000 -0.00002 0.00002 0.00027 0.00001 -0.00009 -0.00013 0.00011 -0.00019 0.00021 -0.00001 0.00009 -0.00012 0.00005 -0.00021 0.00012 0.00008 0.00034 -0.00034 -0.00010 -0.00012 -0.00011 0.00022 0.00002 0.00005 -0.00012 -0.00008 -0.00003 0.00017 -0.00016 0.00020 -0.00002 -0.00017 0.00013 -0.00006 -0.00002 -0.00020 0.00019 -0.00006 -0.00006 -0.00001 0.00007 -0.00006 0.00007 -0.00001 -0.00001 0.00012 -0.00011 0.00002 -0.00005 0.00002 0.00018 -0.00006 -0.00005 0.00034 -0.00010 -0.00032 -0.00021 0.00009 -0.00010 0.00011 -0.00021 -0.00004 0.00115 0.00114 0.00094 0.00061 0.00075 0.00080 -0.00076 -0.00096 -0.00108 0.00029 0.00026 -0.00012 -0.00029 -0.00032 -0.00070 -0.00040 -0.00043 0.00018 0.00015 0.00031 0.00037 -0.00028 -0.00022 -0.00194 -0.00193 -0.00221 -0.00250 -0.00249 -0.00277 0.00002 -0.00003 0.00024 0.00019 0.00032 0.00031 0.00010 0.00009 0.00044 0.00038 0.00069 0.00033 0.00027 0.00058 0.00056 0.00050 0.00081 -0.00058 -0.00053 -0.00016 -0.00032 -0.00026 0.00010 -0.00037 -0.00032 0.00005 -0.00019 -0.00043 -0.00029 -0.00001 -0.00025 -0.00011 -0.00017 -0.00041 -0.00027 -0.00002 0.00030 0.00021 0.00003 0.00035 0.00026 -0.00014 0.00018 0.00009 -0.00091 -0.00079 -0.00071 -0.00110 -0.00098 -0.00090 -0.00108 -0.00096 -0.00088 0.00012 0.00039 0.00016 0.00042 -0.00035 -0.00033 -0.00060 -0.00059 -0.00165 -0.00216 -0.00169 -0.00138 -0.00189 -0.00142 2.76963 2.81149 2.76933 1.88297 2.77181 1.90354 2.76740 1.87449 2.39576 2.38695 2.80085 2.65094 2.67252 2.78976 1.93957 1.94215 2.63860 2.70216 1.93851 2.92582 2.96130 2.09501 2.91497 2.08940 2.09486 2.90572 2.08703 2.89582 2.10117 2.08393 2.09373 2.59654 2.06599 2.78175 2.84933 2.08476 2.08799 2.08807 2.02184 1.85147 1.92587 1.86940 2.10194 2.05822 2.11957 1.98253 1.94187 1.92898 2.23766 2.01521 2.03030 1.90735 1.88592 1.97034 1.95236 1.85552 1.89346 1.91261 1.93514 1.83537 1.92505 1.92113 1.93271 1.81560 2.04158 1.92872 1.93713 1.87680 1.85909 1.91631 1.97845 1.83560 1.90263 1.90726 1.92201 1.90456 1.82271 1.89993 2.00318 1.91628 1.91308 1.93794 1.84335 1.95226 1.91708 1.90856 1.90342 2.15989 2.00229 2.12099 2.16834 2.12624 1.98856 2.06882 2.15493 2.05942 2.09586 2.19599 1.99132 1.94680 1.93112 1.93170 1.89772 1.89833 1.85545 2.85858 0.71566 -1.41489 -0.93091 -3.08073 1.16024 -1.40334 0.72575 2.81544 -1.28207 0.85038 2.95101 0.98064 3.05789 -1.15679 1.98780 -2.08534 -0.05831 -1.06578 1.14427 -3.11189 -3.08869 0.06043 -0.03826 3.11087 -0.06802 3.08324 -3.12067 0.03060 2.77213 -1.38285 0.71118 0.58212 2.71032 -1.47883 -3.13893 -0.00675 0.00792 3.14011 3.13600 -0.01095 -0.01089 3.12535 -1.23027 2.91780 0.78005 2.96523 0.83012 -1.30764 0.90126 -1.23386 2.91158 -2.75204 1.45222 -0.58571 -0.65180 -2.73073 1.51453 1.38943 -0.68949 -2.72742 -1.02752 3.07872 0.97735 1.09428 -1.08266 3.09916 -3.05797 1.04828 -1.05309 -1.02857 1.00963 -3.10960 1.11147 -3.13351 -0.96956 -3.07945 -1.04124 1.12271 -1.03926 -3.07166 1.12330 -3.12369 1.12710 -0.96113 0.99385 -1.03855 -3.12677 0.01810 -3.13037 -3.13152 0.00320 3.14132 0.00544 0.00622 -3.12966 0.00677 -2.10817 2.12288 3.14152 1.02658 -1.02555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000022 0.004321 0.001005 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.946643e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 18 18 20 20 20 12 14 11 30 13 31 15 34 17 19 12 16 17 10 28 29 17 19 33 11 12 21 13 22 23 14 24 15 25 26 27 18 32 19 20 35 36 37 1.4658 1.4876 1.4654 0.9964 1.4668 1.0073 1.4645 0.9919 1.2677 1.2631 1.4821 1.4029 1.4143 1.4764 1.0264 1.0278 1.3963 1.4299 1.0258 1.5483 1.5669 1.1086 1.5426 1.1056 1.1086 1.5376 1.1044 1.5324 1.1119 1.1028 1.1079 1.374 1.0933 1.4721 1.5078 1.1032 1.1049 1.1049 -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 = 0.0001|-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 = 0.0001|-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 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 12 11 13 15 12 12 16 10 10 28 17 17 19 8 8 8 11 11 12 2 2 2 10 10 13 1 1 1 7 7 10 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 26 7 7 18 5 5 7 16 16 19 6 6 9 18 18 18 35 35 36 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 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 14 30 31 34 16 17 17 28 29 29 19 33 33 11 12 21 12 21 21 10 13 22 13 22 22 7 10 23 10 23 23 11 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 18 32 32 7 9 9 19 20 20 9 18 18 35 36 37 36 37 37 115.8477 106.0652 110.3317 107.1197 120.4203 117.9406 121.4383 113.5817 111.2492 110.5113 128.2088 115.4639 116.3266 109.2674 108.0549 112.8972 111.8695 106.3069 108.4981 109.5723 110.8755 105.1536 110.3043 110.0703 110.7477 104.0196 116.9692 110.4879 111.0091 107.5385 106.5248 109.8026 113.3443 105.1709 109.0098 109.2849 110.1275 109.1247 104.4239 108.867 114.7624 109.796 109.621 111.0286 105.6198 111.8574 109.8519 109.3419 109.0612 123.756 114.7229 121.5196 124.2404 121.8205 113.9367 118.5355 123.4613 118.002 120.0829 125.8236 114.0927 111.5332 110.6485 110.6808 108.7121 108.772 106.3278 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 14 14 14 12 12 12 30 30 30 31 31 31 34 34 34 16 16 16 17 17 17 12 12 17 17 12 12 16 16 28 28 28 29 29 29 19 19 33 33 17 17 33 33 8 8 8 12 12 12 21 21 21 8 8 8 11 11 11 21 21 21 2 2 2 10 10 10 22 22 22 3 3 3 11 11 11 24 24 24 1 1 1 13 13 13 25 25 25 7 7 32 32 16 16 20 20 16 16 16 19 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 18 18 18 18 18 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 10 10 10 10 10 10 17 17 17 17 19 19 19 19 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 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 7 10 23 13 15 25 10 13 22 11 14 24 14 26 27 1 10 23 1 10 23 18 32 18 32 5 9 5 9 11 12 21 11 12 21 5 7 5 7 6 18 6 18 2 13 22 2 13 22 2 13 22 1 7 23 1 7 23 1 7 23 3 14 24 3 14 24 3 14 24 1 15 25 1 15 25 1 15 25 4 26 27 4 26 27 4 26 27 19 20 19 20 6 9 6 9 35 36 37 35 36 163.7966 40.9993 -81.0612 -53.3433 -176.5008 66.4788 -80.4712 41.5175 161.2588 -73.4922 48.6804 169.0347 56.2303 175.2593 -66.2175 113.8761 -119.4961 -3.334 -61.048 65.5798 -178.2581 -176.9463 3.4873 -2.2025 178.2311 -3.9155 176.6355 -178.7852 1.7658 158.9428 -79.1206 40.8747 33.4958 155.4323 -84.5724 -179.8486 -0.3846 0.4402 179.9041 179.6611 -0.6451 -0.6298 179.0641 -70.5143 167.1557 44.6538 169.8765 47.5465 -74.9553 51.6063 -70.7237 166.7745 -157.6468 83.2364 -33.5492 -37.3273 -156.4441 86.7703 79.6298 -39.487 -156.2726 -58.8621 176.4222 56.0149 62.698 -62.0178 177.575 -175.1988 60.0854 -60.3219 -58.9319 57.8306 -178.1788 63.6808 -179.5567 -55.5661 -176.4315 -59.669 64.3216 -59.493 -175.9477 64.4014 -178.9113 64.634 -55.0169 57.0053 -59.4493 -179.1003 1.0304 -179.3792 -179.4316 0.1588 180.0039 0.3307 0.3909 -179.2824 0.4823 -120.6658 121.729 180.0749 58.9267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.13419999999985 AuxInfo=1/0/N:20,16,15,18,14,10,13,11,19,12,17,8,9,7,4,3,2,6,5,1/CRV:2.3,4.3,9.3,11.3,18.1,19.1/rA:37OOOOO1O1NNNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s2s10;s1s7s10;s3s11;s1s13;s4s14;s7;s5s7s9;s16;s6s9s18;s18;s10;s11;s12;s13;s14;s15;s15;s8;s8;s2;s3;s16;s9;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.197783 0.000000 2.952154 2.774928 0.000000 3.165719 6.063427 4.298144 0.000000 2.928762 4.420445 3.051622 5.575774 0.000000 5.859237 8.574545 7.478201 8.234876 4.559528 0.000000 2.255923 4.858848 4.234906 5.317413 2.331216 4.079593 0.000000 3.720569 3.014272 4.404638 6.525900 4.055499 6.798068 3.141092 0.000000 4.029039 6.437708 5.247684 6.649569 2.294746 2.264951 2.408430 5.111396 0.000000 2.528940 2.411990 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13232 0.85934 0.93966 0.91155 1.02563 1.11262 1.30525 0.21926 0.32315 0.43968 1.13227 0.85952 0.94026 0.90070 1.28646 1.14034 1.03920 0.49391 0.39510 0.24199 1.13227 0.85952 0.93893 0.90812 1.10460 1.32332 1.03720 0.31427 0.53178 0.29873 1.13229 0.85955 0.94359 0.89219 1.12199 1.15699 1.18416 0.35673 0.38223 0.39550 1.13237 0.85932 0.96007 0.85100 1.14348 1.07990 1.21139 0.29445 0.38635 0.34672 1.13243 0.85924 0.97159 0.83475 1.13203 1.03430 1.24932 0.26224 0.35788 0.36850 1.15921 0.83101 0.82572 0.70767 0.97445 1.15159 0.95254 0.10922 0.41906 0.05944 1.15939 0.83097 0.83940 0.82033 0.97965 0.98785 1.09249 0.20760 0.27657 0.41755 1.15924 0.83101 0.83235 0.74561 0.97036 1.13886 0.99095 0.07159 0.44997 0.24140 1.17434 0.81404 0.72770 0.58224 0.88047 0.81772 0.89727 0.08842 0.07983 0.14034 1.17440 0.81402 0.73859 0.56299 0.85511 0.79473 0.91431 0.07300 0.05261 0.23474 1.17456 0.81388 0.75657 0.57748 0.76275 0.81418 0.92460 -0.00103 0.05107 0.16621 1.17438 0.81404 0.73979 0.56445 0.94679 0.89392 0.73097 0.25490 0.09091 0.01262 1.17443 0.81396 0.74951 0.54113 0.70082 0.91793 0.94427 -0.03348 0.02721 0.20165 1.17437 0.81417 0.74508 0.63675 0.98851 0.77144 0.84245 0.28017 0.07103 0.08329 1.17440 0.81404 0.76305 0.47504 0.87994 0.78272 0.92541 0.00628 0.19854 0.15945 1.17441 0.81435 0.79367 0.12117 0.86904 0.79746 0.85219 0.02695 0.13197 0.14924 1.17427 0.81408 0.74771 0.40062 0.91849 0.82813 0.88658 -0.12485 0.22510 -0.08910 1.17450 0.81393 0.79360 0.22702 0.83271 0.76204 0.92064 0.09686 0.15716 0.14059 1.17413 0.81434 0.72069 0.73874 0.90229 0.92995 0.92198 0.18235 0.21289 0.21044 0.50221 0.17347 0.51222 0.23215 0.50831 0.24092 0.50889 0.23300 0.51122 0.25078 0.51291 0.24229 0.51159 0.26716 0.50948 0.22126 0.50146 0.19560 0.47321 0.16536 0.46092 0.15259 0.51033 0.23285 0.47713 0.16264 0.49330 0.16174 0.51021 0.25916 0.50338 0.22352 0.50959 0.25481 1.4489 0.9165 -3.2694 3.6916 -142.2489 -121.1787 -115.2348 -0.5236 -6.0995 2.9278 -16.0281 5.0421 10.9860 -0.5236 -6.0995 2.9278 39.5161 25.7610 34.3466 72.4057 21.8260 -37.9596 32.1550 -9.0300 14.2158 9.1123 -5703.2051 -1614.7197 -935.4669 97.7092 -325.0980 -23.4619 47.1910 -28.4154 70.5065 -1355.8361 -1026.4354 -405.5621 37.6381 -72.7785 18.0306 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 0 270.13419999999985 AuxInfo=1/0/N:20,16,15,18,14,10,13,11,19,12,17,8,9,7,4,3,2,6,5,1/CRV:2.3,4.3,9.3,11.3,18.1,19.1/rA:37OOOOO1O1NNNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s2s10;s1s7s10;s3s11;s1s13;s4s14;s7;s5s7s9;s16;s6s9s18;s18;s10;s11;s12;s13;s14;s15;s15;s8;s8;s2;s3;s16;s9;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.302071 0.000000 2.937312 2.896091 0.000000 2.800399 6.268019 4.404579 0.000000 2.864877 4.569204 2.877471 5.088423 0.000000 6.072191 8.580567 7.487715 7.979629 4.661141 0.000000 2.323344 4.910279 4.172670 4.913187 2.371702 4.119668 0.000000 3.781684 2.991263 4.378253 6.383013 4.212457 6.699375 3.155889 0.000000 4.089313 6.439207 5.159270 6.236611 2.328865 2.334681 2.356346 5.036620 0.000000 2.585923 2.462679 2.968915 5.219688 3.030648 6.371248 2.513380 1.476408 4.366850 0.000000 2.944992 1.465422 2.462532 4.975421 3.908348 7.792823 3.844384 2.466892 5.668842 1.548285 0.000000 1.465812 3.854013 3.414000 4.193066 2.835254 5.600230 1.482132 2.463514 3.719763 1.566896 2.580638 0.000000 2.464974 2.477523 1.466761 3.864589 3.658273 7.927891 4.105167 3.817865 5.687140 2.536606 1.542600 2.912333 0.000000 1.487624 3.813653 2.510578 2.470538 3.798201 7.523448 3.698035 4.208700 5.444754 2.983470 2.507805 2.502601 1.537615 0.000000 2.386840 5.057695 3.061995 1.464478 4.376282 8.028741 4.660992 5.701925 6.001173 4.402691 3.913452 3.760738 2.585810 1.532412 0.000000 3.371751 6.057405 5.558666 5.653011 3.635208 3.633451 1.402858 3.772477 2.713931 3.596001 4.972128 2.504058 5.362792 4.772758 5.693433 0.000000 2.848290 5.141991 3.870563 5.243827 1.267740 3.655459 1.414272 3.979884 1.396334 3.084632 4.301846 2.482175 4.300965 4.129206 4.828800 2.457199 0.000000 4.513133 7.205387 6.539494 6.612102 4.172473 2.436966 2.449075 4.913106 2.435203 4.778478 6.214469 3.789737 6.545951 5.973844 6.738654 1.373998 2.905048 0.000000 4.869892 7.429483 6.410883 6.931933 3.679864 1.263077 2.859613 5.529380 1.429938 5.159204 6.577033 4.340231 6.742964 6.325352 6.928809 2.446881 2.542533 1.472056 0.000000 5.785947 8.486485 7.995713 7.672834 5.679913 2.935372 3.845302 5.942209 3.819657 6.046527 7.477735 5.039409 7.893003 7.221714 7.976460 2.538893 4.412700 1.507814 2.554340 0.000000 2.998587 2.595865 2.667776 5.643101 2.326579 5.989239 2.603252 2.163919 3.871050 1.108636 2.142470 2.187812 2.818551 3.493347 4.716117 3.826191 2.641424 4.793838 4.859126 6.169078 0.000000 3.351611 2.053529 3.424598 5.097952 4.852293 8.423285 4.356252 2.606414 6.420171 2.189645 1.105640 2.952286 2.193275 2.759176 4.201869 5.284073 5.074271 6.608031 7.177457 7.737887 3.061884 0.000000 2.124849 4.323648 4.340156 4.443596 3.913847 6.037355 2.101391 2.467359 4.456376 2.161518 3.011364 1.108555 3.550604 2.949688 4.245924 2.531978 3.385730 3.905796 4.784794 4.903231 3.044853 2.978838 0.000000 3.426997 2.696000 2.054016 4.196529 4.665046 9.019011 5.201307 4.624685 6.763874 3.492290 2.173633 3.957772 1.104417 2.180071 2.846992 6.434090 5.385506 7.637385 7.840991 8.966198 3.783893 2.524664 4.470712 0.000000 2.125808 4.060462 3.457073 2.705057 4.729721 8.121800 4.165077 4.234375 6.175131 3.308218 2.708552 2.814386 2.181412 1.111881 2.174596 5.029013 4.880672 6.318607 6.892279 7.424826 4.079740 2.491129 2.836204 2.548147 0.000000 3.364483 5.255454 3.475167 2.056819 5.301857 9.120892 5.665129 6.315629 7.058075 5.065360 4.264540 4.631854 2.879553 2.170753 1.102780 6.709387 5.849337 7.801333 8.014048 9.026083 5.417759 4.424470 5.034478 2.700833 2.503605 0.000000 2.649464 5.208014 2.698578 2.140187 3.852753 7.672782 4.659467 5.987741 5.588457 4.572733 4.218688 4.012964 2.799565 2.168062 1.107947 5.796078 4.495618 6.700853 6.652311 8.025831 4.623079 4.752078 4.722805 3.143403 3.089432 1.800476 0.000000 4.286728 3.765092 4.961217 7.008880 4.218060 6.076025 3.060656 1.026407 4.632970 2.108502 3.367086 2.864388 4.621015 4.962220 6.396210 3.463792 3.803627 4.406054 4.984821 5.368245 2.418660 3.622908 2.914374 5.500853 5.080223 7.104202 6.580412 0.000000 4.525163 2.566479 4.621429 6.996671 4.902431 7.622073 4.140437 1.027773 5.924057 2.082305 2.507457 3.344035 4.022163 4.678536 6.187318 4.797631 4.845415 5.913140 6.479550 6.916052 2.641030 2.525653 3.343615 4.640634 4.640506 6.661879 6.493012 1.687927 0.000000 4.391582 0.996435 2.371705 6.315183 4.159752 8.411936 4.984216 3.564721 6.195942 2.772977 1.987086 4.101787 2.485073 3.951326 5.008862 6.242894 4.936766 7.292065 7.318463 8.657902 2.517751 2.848296 4.778818 2.718109 4.438352 5.229492 4.949134 4.191327 3.277243 0.000000 2.525694 3.376864 1.007310 4.360021 1.879188 6.495742 3.387165 4.168083 4.165197 2.720628 2.773482 2.928059 2.047628 2.647645 3.217864 4.785545 2.908697 5.663246 5.441811 7.144042 2.241082 3.778061 3.975604 2.905094 3.670592 3.897828 2.734369 4.585294 4.598819 2.883653 0.000000 3.570098 6.155305 5.981115 5.696096 4.476896 4.573067 2.108593 3.661628 3.804122 3.741486 4.998059 2.626971 5.517271 4.823401 5.840745 1.093279 3.403823 2.157258 3.459389 2.795987 4.249516 5.077126 2.174019 6.523572 4.832092 6.784120 6.141161 3.467108 4.657130 6.503913 5.336166 0.000000 4.746746 6.864616 5.366775 6.725571 2.510365 2.523991 3.276718 5.783844 1.025816 5.023633 6.226575 4.529585 6.123386 6.001111 6.411815 3.739690 2.057603 3.361707 2.097161 4.638734 4.355535 7.076312 5.363219 7.154219 6.837907 7.440127 5.837491 5.379151 6.599119 6.482429 4.365431 4.829524 0.000000 2.361488 6.338611 4.476662 0.991923 4.577355 7.061379 4.192136 6.049030 5.435557 4.927370 4.984766 3.697837 4.041826 2.599309 1.995955 4.822001 4.548099 5.703332 6.033787 6.736689 5.318386 5.173899 3.956449 4.602960 2.922159 2.872239 2.423678 6.559395 6.775655 6.382651 4.213016 4.918260 5.970852 0.000000 5.828842 8.479981 8.223904 7.642616 6.187943 4.019631 4.075110 5.791462 4.605517 6.053911 7.416119 5.019310 7.923318 7.181082 8.015028 2.673048 4.935864 2.170663 3.491463 1.103242 6.364737 7.518159 4.642352 8.955864 7.217367 9.014425 8.214215 5.291759 6.741053 8.773665 7.454572 2.471646 5.511450 6.744764 0.000000 6.227143 9.298777 8.528585 7.801171 6.143325 2.920960 4.483836 6.887720 4.162172 6.845065 8.225767 5.702737 8.477095 7.681825 8.253573 3.262077 4.903530 2.160869 2.841104 1.104925 6.939367 8.506605 5.609165 9.542433 7.919035 9.320780 8.259650 6.371058 7.884718 9.420928 7.647271 3.562679 4.866290 6.827696 1.794476 0.000000 6.605526 8.902239 8.582981 8.658477 6.152968 2.913948 4.483506 6.282028 4.168539 6.530479 8.027977 5.727554 8.559934 8.034897 8.861527 3.268186 4.911026 2.161259 2.839845 1.104904 6.553809 8.327002 5.634827 9.645682 8.268059 9.911415 8.859598 5.561282 7.195929 9.053235 7.714355 3.573996 4.876755 7.733242 1.795131 1.768646 0.000000 0.5283063 0.2155452 0.1919158 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= 225 226 226 226 226 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61197 LenC2= 10659 LenP2D= 34353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.43D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 226 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1043.22775216127 -1042.92100293912 0.306749222151 -1043.52565883073 -0.604655891610 -1043.62529832398 -0.099639493256 -1043.68056243491 -0.055264110928 -1043.68991823590 -0.009355800994 -1043.69045393733 -0.000535701425 -1043.69052983713 -0.000075899801 -1043.69054616451 -0.000016327375 -1043.69060773031 -0.000061565805 -1043.69060670902 0.000001021293 -1043.69060834033 -0.000001631317 -1043.69060841387 -0.000000073536 -1043.69060848413 -0.000000070261 -1043.69060848754 -0.000000003407 -1043.69060848768 -0.000000000139 -1043.69060848773 -0.000000000056 -1043.69060848770 0.000000000031 -1043.69060849 18 1.039781871232e+03 -5.904362155523e+03 2.090632831724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.70059459e-01 3.60586549e-01 -1.28626664e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 8 8 7 7 7 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 0.010017402 -0.009375147 0.008614054 -0.015320208 0.027194925 0.009138036 0.015154049 0.002339941 0.030394703 -0.007660965 -0.025712795 -0.012932203 -0.053501179 0.009884214 0.041211356 0.072854343 -0.015144168 0.029116301 0.014889019 0.000171314 -0.013466034 -0.005199819 0.000115244 0.006597353 -0.010821788 0.000076984 -0.020130745 0.006927409 0.000883896 -0.009968587 0.000808128 -0.008475727 -0.006062619 0.007611828 -0.004066462 0.012604647 -0.011343080 -0.002687335 -0.024666224 -0.011043094 -0.001609893 0.007022312 -0.013281514 0.004614951 0.004430848 -0.019985643 0.006573770 0.006813910 0.043268685 -0.007835745 -0.033525598 0.014619024 -0.003270869 0.007281621 -0.069168068 0.015742316 -0.016121957 0.014695846 -0.004385279 -0.006619846 -0.003224140 -0.004617894 -0.012744623 0.006120480 -0.005614548 0.003370392 0.003634839 0.010553403 0.007106084 0.008508193 -0.000091939 -0.007552551 -0.006292381 -0.000589761 0.004064131 0.004981966 0.004618605 -0.000384635 -0.000519350 0.006617647 0.001784261 0.011330800 0.003433917 0.000826104 -0.008228704 0.003579361 -0.003787738 0.001545297 -0.003944936 -0.002252826 -0.003055002 0.001635328 0.000971764 -0.000349438 0.000346297 0.003946953 -0.000770065 -0.000198761 -0.006905601 0.005701931 -0.001781778 -0.003148014 -0.000963565 -0.002457300 -0.003669932 -0.002864954 0.000839299 0.001762449 0.000923716 0.002638926 -0.003117546 0.072854343 0.015764961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1043.72072645170 -1043.72075311302 -0.000026661320 -1043.72075214948 0.000000963546 -1043.72075355278 -0.000001403301 -1043.72075357104 -0.000000018267 -1043.72075359358 -0.000000022536 -1043.72075359566 -0.000000002075 -1043.72075359579 -0.000000000136 -1043.72075359580 -0.000000000013 -1043.72075360 9 1.039076293949e+03 -5.891225877001e+03 2.084220792445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 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 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 -18.799702 -18.779076 -18.770803 -18.763656 -18.762530 -18.759187 -14.096892 -14.074974 -13.997012 -10.075373 -10.034819 -10.025092 -9.990433 -9.974058 -9.970244 -9.969532 -9.957517 -9.951935 -9.950396 -9.914867 -1.017102 -0.981454 -0.973198 -0.949765 -0.930266 -0.925107 -0.915997 -0.874108 -0.829337 -0.768903 -0.730901 -0.711389 -0.672150 -0.658040 -0.639505 -0.620209 -0.588327 -0.575701 -0.548389 -0.530919 -0.515631 -0.494949 -0.480702 -0.479491 -0.464912 -0.461351 -0.448271 -0.440782 -0.434264 -0.430509 -0.416411 -0.404554 -0.398255 -0.392323 -0.383749 -0.380211 -0.377038 -0.373425 -0.367505 -0.360904 -0.355589 -0.345978 -0.332887 -0.318717 -0.299369 -0.285931 -0.278926 -0.272163 -0.267228 -0.252657 -0.241007 -0.234576 -0.231469 -0.229044 -0.215983 -0.203558 -0.095563 -0.064100 0.012603 0.026569 0.036197 0.039805 0.048956 0.055229 0.057822 0.073551 0.081132 0.083377 0.092644 0.105126 0.108921 0.113917 0.116169 0.125212 0.127798 0.134644 0.140076 0.142359 0.147832 0.151897 0.156748 0.162368 0.165431 0.174299 0.182745 0.192183 0.193775 0.202389 0.210011 0.211655 0.228808 0.231005 0.232575 0.240577 0.251711 0.257933 0.260365 0.275976 0.286523 0.290514 0.296411 0.306137 0.315376 0.321231 0.330124 0.341053 0.343850 0.357907 0.363035 0.369270 0.371734 0.379382 0.386898 0.404578 0.407719 0.409927 0.420024 0.437897 0.448365 0.451606 0.464907 0.476751 0.483846 0.488418 0.498813 0.516487 0.529997 0.532659 0.555471 0.562489 0.585055 0.590717 0.617324 0.634806 0.636430 0.652423 0.676518 0.690715 0.712504 0.715918 0.743360 0.758951 0.765338 0.768511 0.780327 0.789533 0.802433 0.806404 0.824290 0.829291 0.852783 0.859849 0.873393 0.888087 0.897066 0.900829 0.925358 0.931312 0.935341 0.948750 0.965474 0.983386 0.985172 0.999234 1.012397 1.022552 1.037486 1.045173 1.058349 1.062127 1.073278 1.088986 1.097638 1.125646 1.129602 1.146072 1.176821 1.185710 1.231050 1.260103 1.284115 1.290903 1.332881 1.373884 1.419333 1.438741 1.459779 1.531309 1.663463 1.681297 1.689189 1.744639 1.752495 1.884768 22.295025 22.377332 22.419405 22.518021 22.520793 22.550350 22.593800 22.596649 22.631383 22.640832 22.690199 31.431721 31.456501 31.497775 41.488043 41.505640 41.530338 41.539209 41.546334 41.591889 29.116363 29.117063 29.118014 29.117309 29.117874 29.118872 22.044528 22.043354 22.048916 15.958744 15.956673 15.959464 15.954869 15.957808 15.958138 15.957900 15.957546 15.954586 15.958208 15.956270 2.213528 2.360354 2.560474 2.418534 2.402765 2.580580 2.469325 2.214822 1.825558 1.702961 1.770637 1.788084 1.652526 1.667208 1.626977 1.715731 1.771675 1.661572 1.431992 1.636862 1.509990 1.531087 1.413547 1.394584 1.275856 1.544359 1.320638 1.553647 1.780374 1.707588 1.866051 1.409747 1.581619 1.408315 1.846418 1.623051 1.461776 1.604662 1.537876 1.608259 1.475796 1.536021 1.632431 2.054920 2.149643 2.180157 2.121973 2.341567 2.171444 2.301108 2.148676 2.182189 2.380351 1.989471 2.242513 1.805777 1.876838 2.214257 2.105342 1.887284 2.006786 1.654941 1.654108 1.568073 1.503944 1.691184 1.760141 1.880070 1.363700 1.945688 1.711429 1.706535 1.702233 1.892077 1.609113 1.484215 1.524957 1.445641 1.823793 1.549306 1.472523 1.660672 1.581779 2.177471 1.854008 1.797132 1.878251 1.611484 1.655173 1.641799 1.170227 2.277023 1.908903 1.714199 2.012680 1.540338 1.659608 1.595984 2.094785 2.338923 1.870698 1.629807 1.444305 1.899629 2.221266 2.350884 2.106594 2.044122 1.699363 2.072554 1.830888 2.158385 1.874506 2.060027 1.905850 2.106352 2.086605 2.926001 2.002560 2.157222 2.046436 2.085588 2.829546 2.350779 2.342408 2.428044 2.482376 2.111558 2.180604 2.151251 2.295896 2.335665 2.148498 2.402927 2.408989 2.320481 2.287844 2.380767 2.508804 2.569913 2.352333 2.684491 2.526419 2.614792 2.719250 2.657007 2.678286 2.927808 2.665556 2.647113 2.999932 2.952105 2.678996 2.820238 2.883211 3.057528 2.908393 2.961945 2.891677 2.961546 2.913727 2.787973 2.973693 2.881629 2.968495 3.039282 2.793815 2.755433 2.767614 2.775334 2.804828 2.847672 2.839956 2.844864 2.698408 2.849139 3.088913 2.967595 2.727043 2.937761 2.974447 3.086173 3.338863 3.367846 3.556806 3.242663 3.355715 4.035983 4.655285 5.148794 5.086314 5.007889 5.094155 5.416262 57.403372 57.398563 57.417469 57.412707 57.396376 57.405318 57.389479 57.398683 57.377918 57.385984 57.394775 80.074524 80.074797 80.071708 105.851086 105.848055 105.844032 105.844318 105.844135 105.838270 1.039076293949D+03 PT9601.600S 2018-03-15T08:01:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O O N N N 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 -0.268468 -0.429745 -0.448737 -0.425211 -0.265037 -0.202274 -0.189903 -0.611801 -0.431339 -0.202383 -0.214502 -0.040272 -0.222765 -0.037437 -0.407273 -0.178873 0.269548 0.218987 0.080953 -0.807794 0.324315 0.255632 0.250764 0.258111 0.237996 0.244796 0.221249 0.269255 0.302945 0.361432 0.386483 0.256824 0.360237 0.344961 0.230634 0.273096 0.235595 0.00000 -18.75919 -14.09689 -14.07497 -13.99701 -10.07537 -10.03482 -10.02509 -9.99043 -9.97406 -9.97024 -9.96953 -9.95752 -9.95193 -9.95040 -9.91487 -1.01710 -0.98145 -0.97320 -0.94976 -0.93027 -0.92511 -0.91600 -0.87411 -0.82934 -0.76890 -0.73090 -0.71139 -0.67215 -0.65804 -0.63951 -0.62021 -0.58833 -0.57570 -0.54839 -0.53092 -0.51563 -0.49495 -0.48070 -0.47949 -0.46491 -0.46135 -0.44827 -0.44078 -0.43426 -0.43051 -0.41641 -0.40455 -0.39826 -0.39232 -0.38375 -0.38021 -0.37704 -0.37342 -0.36751 -0.36090 -0.35559 -0.34598 -0.33289 -0.31872 -0.29937 -0.28593 -0.27893 -0.27216 -0.26723 -0.25266 -0.24101 -0.23458 -0.23147 -0.22904 -0.21598 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6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13237 0.85932 0.94003 0.93239 1.00124 1.10625 1.30750 0.22370 0.35193 0.43914 1.13235 0.85944 0.94509 0.91990 1.29106 1.10540 1.04072 0.50562 0.38879 0.25320 1.13231 0.85949 0.93932 0.92229 1.10553 1.31515 1.02459 0.30501 0.54050 0.32571 1.13236 0.85948 0.94785 0.90513 1.02450 1.12509 1.28595 0.24129 0.41545 0.49788 1.13245 0.85926 0.96215 0.87463 1.12416 1.08798 1.18751 0.30267 0.40720 0.35412 1.13254 0.85915 0.97635 0.85685 1.08679 1.02349 1.26050 0.26768 0.37580 0.39257 1.15918 0.83103 0.82730 0.68960 0.97907 1.15106 0.96386 0.09337 0.42355 0.05337 1.15931 0.83110 0.82923 0.81634 0.95272 1.00169 1.12116 0.16600 0.29731 0.45149 1.15920 0.83103 0.83237 0.73630 0.96827 1.14071 1.00619 0.03488 0.45547 0.23894 1.17433 0.81406 0.72859 0.55908 0.88249 0.81983 0.89723 0.08630 0.07620 0.12444 1.17442 0.81399 0.73750 0.56610 0.85645 0.77207 0.92466 0.07670 0.04412 0.22398 1.17453 0.81389 0.75221 0.59036 0.75596 0.81777 0.93345 -0.01631 0.05493 0.16344 1.17441 0.81402 0.73669 0.58139 0.94501 0.88702 0.72926 0.23579 0.07435 0.01451 1.17446 0.81397 0.74701 0.54613 0.68025 0.92009 0.94856 0.01472 0.02452 0.17200 1.17437 0.81415 0.74102 0.63247 0.92134 0.76276 0.91298 0.19041 0.06984 0.15051 1.17440 0.81406 0.76388 0.46829 0.88155 0.78323 0.92395 0.03433 0.22006 0.17850 1.17443 0.81437 0.79287 0.12654 0.86370 0.79244 0.85021 0.01649 0.14299 0.14930 1.17432 0.81408 0.75081 0.39726 0.91227 0.80933 0.88640 -0.11038 0.22347 -0.11627 1.17453 0.81398 0.79083 0.26039 0.82744 0.75424 0.91032 0.07757 0.17007 0.14317 1.17418 0.81435 0.72384 0.73530 0.89296 0.93947 0.90301 0.16148 0.23473 0.17973 0.51279 0.17864 0.51515 0.22971 0.51181 0.25013 0.51332 0.23294 0.51263 0.25818 0.51406 0.27152 0.51014 0.26470 0.50305 0.22717 0.49394 0.19463 0.47602 0.16411 0.45625 0.15530 0.51264 0.22524 0.47988 0.15363 0.48375 0.16420 0.50992 0.27632 0.50484 0.24303 0.50499 0.24482 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O O N N N 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 -0.293871 -0.441567 -0.469900 -0.434986 -0.292151 -0.231727 -0.171384 -0.626345 -0.403374 -0.162550 -0.189993 -0.040226 -0.192434 -0.041718 -0.369854 -0.242253 0.276657 0.258707 0.077466 -0.759048 0.308574 0.255138 0.238061 0.253738 0.229185 0.214423 0.225160 0.269785 0.311435 0.359872 0.388448 0.262119 0.366488 0.352049 0.213760 0.252126 0.250193 0.00000 5.06606947e-01 7.17149619e-01 -1.33896227e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2877 1.8228 -3.4033 4.0698 -135.2577 -128.6227 -118.0842 -0.0802 -6.8146 0.1806 -7.9362 -1.3011 9.2373 -0.0802 -6.8146 0.1806 -16.4541 65.9722 31.2328 80.8182 -3.6114 -49.3698 39.7109 -0.8075 26.3307 5.5912 -5611.4909 -1784.3963 -952.2051 162.1169 -287.3074 -103.3959 10.2424 -1.3879 75.3597 -1295.7607 -1049.2602 -422.7029 46.3961 -79.8101 1.7636 0 -1043.7207536 9.647E-9 3.134E-5 -5.9003554,-0.9673559,6.8677113,-0.0596253,-5.0664974,0.1342546 C01 [X(C11H17N3O6)] 0.5066069 0.7171496 -1.3389623 @ 0.000108400 0.000062353 -0.000021906 -0.000027992 -0.000021333 0.000043882 0.000018422 0.000009759 -0.000035957 -0.000026362 -0.000019619 -0.000003380 -0.000043265 -0.000008430 -0.000027194 0.000049007 -0.000018158 0.000022293 0.000022377 -0.000017790 -0.000030170 0.000036022 -0.000001165 0.000070809 -0.000020784 -0.000000493 -0.000022219 -0.000051396 0.000080970 -0.000020332 0.000023004 0.000012880 0.000028725 -0.000032663 -0.000136353 0.000008968 0.000002888 -0.000006194 -0.000019304 -0.000101144 -0.000000570 0.000025801 0.000029025 0.000010397 -0.000030707 -0.000018878 0.000007847 0.000013512 0.000028798 0.000025243 0.000026984 0.000002929 -0.000006497 -0.000007144 -0.000040801 0.000010473 -0.000029893 -0.000071932 -0.000028920 -0.000056335 0.000031265 -0.000015878 0.000008056 -0.000006904 -0.000025491 -0.000007753 0.000010886 0.000019343 0.000008005 -0.000000816 0.000006212 -0.000012324 0.000010274 -0.000011680 -0.000013473 -0.000001513 0.000008556 -0.000003850 -0.000008232 -0.000024891 -0.000000993 -0.000018116 0.000007134 0.000004668 0.000007990 -0.000019406 -0.000015741 0.000004256 0.000035329 -0.000000905 0.000007155 0.000028581 0.000025387 -0.000007772 -0.000006559 0.000005537 -0.000001192 -0.000008566 -0.000000705 0.000003859 0.000013728 -0.000007108 0.000024391 0.000020164 0.000026700 0.000025503 0.000013207 0.000030225 0.000033309 0.000005816 0.000017840 270.13419999999985 AuxInfo=1/0/N:20,16,15,18,14,10,13,11,19,12,17,8,9,7,4,3,2,6,5,1/CRV:2.3,4.3,9.3,11.3,18.1,19.1/rA:37OOOOO1O1NNNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s2s10;s1s7s10;s3s11;s1s13;s4s14;s7;s5s7s9;s16;s6s9s18;s18;s10;s11;s12;s13;s14;s15;s15;s8;s8;s2;s3;s16;s9;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000271935 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H17N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.13419999999985 0 1 AuxInfo=1/0/N:20,16,15,18,14,10,13,11,19,12,17,8,9,7,4,3,2,6,5,1/CRV:2.3,4.3,9.3,11.3,18.1,19.1/rA:37OOOOO1O1NNNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s2s10;s1s7s10;s3s11;s1s13;s4s14;s7;s5s7s9;s16;s6s9s18;s18;s10;s11;s12;s13;s14;s15;s15;s8;s8;s2;s3;s16;s9;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30961.inp" -scrdir="/scratch/" chk=000271935-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 000271935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 16 16 14 14 14 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 15.9949146 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 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 0 2 2 2 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 (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| 0.000226 0.000068 0.040683 0.007659 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.045532e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1724.2080301717 234 548 234 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.13419999999985 AuxInfo=1/0/N:20,16,15,18,14,10,13,11,19,12,17,8,9,7,4,3,2,6,5,1/CRV:2.3,4.3,9.3,11.3,18.1,19.1/rA:37OOOOO1O1NNNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s2s10;s1s7s10;s3s11;s1s13;s4s14;s7;s5s7s9;s16;s6s9s18;s18;s10;s11;s12;s13;s14;s15;s15;s8;s8;s2;s3;s16;s9;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.302071 0.000000 2.937312 2.896089 0.000000 2.800400 6.268019 4.404579 0.000000 2.864876 4.569204 2.877471 5.088424 0.000000 6.072190 8.580567 7.487715 7.979629 4.661141 0.000000 2.323343 4.910279 4.172670 4.913188 2.371703 4.119667 0.000000 3.781684 2.991263 4.378253 6.383014 4.212457 6.699375 3.155889 0.000000 4.089312 6.439206 5.159270 6.236611 2.328865 2.334681 2.356346 5.036620 0.000000 2.585923 2.462679 2.968915 5.219688 3.030647 6.371248 2.513380 1.476408 4.366849 0.000000 2.944992 1.465421 2.462532 4.975421 3.908349 7.792823 3.844385 2.466892 5.668842 1.548285 0.000000 1.465812 3.854013 3.414001 4.193067 2.835254 5.600230 1.482132 2.463515 3.719762 1.566896 2.580638 0.000000 2.464975 2.477523 1.466760 3.864589 3.658273 7.927891 4.105168 3.817866 5.687140 2.536606 1.542601 2.912334 0.000000 1.487624 3.813654 2.510579 2.470538 3.798202 7.523449 3.698035 4.208700 5.444754 2.983470 2.507806 2.502601 1.537615 0.000000 2.386841 5.057695 3.061995 1.464478 4.376283 8.028741 4.660993 5.701925 6.001173 4.402692 3.913452 3.760738 2.585810 1.532412 0.000000 3.371750 6.057405 5.558666 5.653011 3.635208 3.633451 1.402858 3.772478 2.713931 3.596001 4.972128 2.504058 5.362792 4.772758 5.693433 0.000000 2.848290 5.141991 3.870563 5.243827 1.267740 3.655459 1.414272 3.979884 1.396333 3.084631 4.301847 2.482175 4.300966 4.129206 4.828800 2.457199 0.000000 4.513132 7.205386 6.539494 6.612102 4.172474 2.436966 2.449074 4.913106 2.435204 4.778477 6.214468 3.789737 6.545951 5.973844 6.738653 1.373998 2.905048 0.000000 4.869891 7.429483 6.410884 6.931933 3.679864 1.263077 2.859613 5.529380 1.429939 5.159204 6.577033 4.340231 6.742964 6.325353 6.928810 2.446881 2.542533 1.472056 0.000000 5.785946 8.486484 7.995713 7.672834 5.679913 2.935373 3.845301 5.942209 3.819657 6.046527 7.477734 5.039409 7.893003 7.221714 7.976460 2.538893 4.412700 1.507814 2.554340 0.000000 2.998586 2.595865 2.667775 5.643101 2.326578 5.989239 2.603252 2.163919 3.871050 1.108636 2.142470 2.187812 2.818552 3.493347 4.716117 3.826191 2.641424 4.793838 4.859126 6.169077 0.000000 3.351611 2.053530 3.424598 5.097952 4.852294 8.423285 4.356253 2.606414 6.420171 2.189645 1.105641 2.952286 2.193276 2.759176 4.201869 5.284073 5.074271 6.608031 7.177458 7.737887 3.061885 0.000000 2.124849 4.323648 4.340155 4.443596 3.913847 6.037354 2.101391 2.467360 4.456376 2.161518 3.011364 1.108554 3.550604 2.949688 4.245924 2.531978 3.385729 3.905795 4.784793 4.903230 3.044853 2.978838 0.000000 3.426998 2.695999 2.054016 4.196529 4.665047 9.019012 5.201308 4.624685 6.763874 3.492290 2.173633 3.957773 1.104417 2.180072 2.846993 6.434090 5.385506 7.637385 7.840992 8.966198 3.783893 2.524664 4.470712 0.000000 2.125808 4.060462 3.457073 2.705057 4.729720 8.121800 4.165077 4.234375 6.175130 3.308217 2.708551 2.814386 2.181412 1.111880 2.174596 5.029013 4.880671 6.318606 6.892278 7.424825 4.079739 2.491129 2.836204 2.548147 0.000000 3.364483 5.255454 3.475167 2.056819 5.301857 9.120891 5.665129 6.315629 7.058074 5.065360 4.264540 4.631854 2.879553 2.170752 1.102779 6.709387 5.849336 7.801332 8.014047 9.026082 5.417759 4.424470 5.034477 2.700834 2.503604 0.000000 2.649464 5.208014 2.698579 2.140186 3.852754 7.672781 4.659467 5.987742 5.588456 4.572733 4.218688 4.012964 2.799565 2.168062 1.107947 5.796077 4.495618 6.700853 6.652310 8.025830 4.623078 4.752079 4.722804 3.143404 3.089431 1.800475 0.000000 4.286728 3.765093 4.961217 7.008880 4.218059 6.076025 3.060656 1.026407 4.632970 2.108502 3.367086 2.864387 4.621015 4.962221 6.396210 3.463791 3.803627 4.406054 4.984820 5.368245 2.418660 3.622908 2.914374 5.500852 5.080222 7.104202 6.580412 0.000000 4.525163 2.566479 4.621429 6.996672 4.902431 7.622073 4.140437 1.027773 5.924057 2.082306 2.507457 3.344035 4.022164 4.678537 6.187319 4.797631 4.845415 5.913140 6.479550 6.916051 2.641030 2.525654 3.343615 4.640634 4.640506 6.661879 6.493013 1.687927 0.000000 4.391582 0.996434 2.371705 6.315183 4.159752 8.411936 4.984216 3.564720 6.195942 2.772977 1.987086 4.101788 2.485073 3.951327 5.008862 6.242894 4.936766 7.292065 7.318464 8.657902 2.517751 2.848297 4.778818 2.718109 4.438352 5.229493 4.949135 4.191327 3.277243 0.000000 2.525693 3.376864 1.007311 4.360021 1.879189 6.495742 3.387165 4.168083 4.165197 2.720628 2.773482 2.928059 2.047628 2.647645 3.217865 4.785545 2.908698 5.663246 5.441811 7.144042 2.241081 3.778061 3.975604 2.905095 3.670591 3.897828 2.734369 4.585294 4.598820 2.883654 0.000000 3.570098 6.155305 5.981115 5.696097 4.476896 4.573066 2.108592 3.661629 3.804122 3.741487 4.998059 2.626970 5.517271 4.823401 5.840745 1.093279 3.403823 2.157257 3.459388 2.795987 4.249516 5.077127 2.174019 6.523572 4.832092 6.784120 6.141161 3.467107 4.657131 6.503913 5.336166 0.000000 4.746745 6.864615 5.366775 6.725571 2.510365 2.523991 3.276718 5.783844 1.025816 5.023632 6.226575 4.529584 6.123386 6.001111 6.411815 3.739689 2.057603 3.361706 2.097161 4.638733 4.355535 7.076312 5.363219 7.154219 6.837906 7.440126 5.837491 5.379150 6.599119 6.482430 4.365431 4.829524 0.000000 2.361489 6.338611 4.476663 0.991924 4.577356 7.061379 4.192136 6.049030 5.435557 4.927370 4.984767 3.697837 4.041827 2.599309 1.995955 4.822001 4.548099 5.703332 6.033787 6.736688 5.318386 5.173900 3.956449 4.602961 2.922159 2.872238 2.423678 6.559394 6.775655 6.382652 4.213016 4.918260 5.970851 0.000000 5.828841 8.479980 8.223903 7.642616 6.187942 4.019631 4.075109 5.791461 4.605516 6.053910 7.416118 5.019309 7.923318 7.181082 8.015028 2.673047 4.935864 2.170663 3.491463 1.103242 6.364737 7.518159 4.642352 8.955863 7.217366 9.014424 8.214214 5.291758 6.741052 8.773664 7.454571 2.471646 5.511449 6.744764 0.000000 6.227142 9.298777 8.528585 7.801171 6.143325 2.920960 4.483835 6.887720 4.162172 6.845064 8.225767 5.702736 8.477095 7.681825 8.253573 3.262077 4.903529 2.160869 2.841103 1.104926 6.939366 8.506605 5.609165 9.542433 7.919034 9.320779 8.259649 6.371057 7.884718 9.420928 7.647270 3.562678 4.866290 6.827695 1.794476 0.000000 6.605526 8.902238 8.582981 8.658477 6.152968 2.913949 4.483505 6.282028 4.168539 6.530479 8.027977 5.727553 8.559935 8.034897 8.861527 3.268186 4.911026 2.161259 2.839844 1.104904 6.553809 8.327002 5.634826 9.645682 8.268058 9.911415 8.859597 5.561282 7.195929 9.053234 7.714355 3.573996 4.876755 7.733242 1.795131 1.768646 0.000000 C11H17N3O6 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 0 270.13419999999985 AuxInfo=1/0/N:20,16,15,18,14,10,13,11,19,12,17,8,9,7,4,3,2,6,5,1/CRV:2.3,4.3,9.3,11.3,18.1,19.1/rA:37OOOOO1O1NNNCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s2s10;s1s7s10;s3s11;s1s13;s4s14;s7;s5s7s9;s16;s6s9s18;s18;s10;s11;s12;s13;s14;s15;s15;s8;s8;s2;s3;s16;s9;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5283063 0.2155452 0.1919158 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= 11935 NPrTT= 61197 LenC2= 10659 LenP2D= 34353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.43D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 226 226 226 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1043.25736455515 -1042.80061692416 0.456747630985 -1043.53462133264 -0.734004408476 -1043.64860886829 -0.113987535650 -1043.71350171651 -0.064892848225 -1043.72008686928 -0.006585152763 -1043.72076899832 -0.000682129046 -1043.72086996094 -0.000100962620 -1043.72089565652 -0.000025695574 -1043.72080795187 0.000087704645 -1043.72080306906 0.000004882812 -1043.72080867208 -0.000005603024 -1043.72080868296 -0.000000010874 -1043.72080877511 -0.000000092158 -1043.72080878136 -0.000000006243 -1043.72080878151 -0.000000000153 -1043.72080878158 -0.000000000069 -1043.72080878158 -0.000000000005 -1043.72080878 18 1.039076090093e+03 -5.891225551943e+03 2.084220622897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501044. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 4.01D+02 1.16D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.37D+02 3.16D+00. 111 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 5.71D-01 5.89D-02. 111 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.32D-04 1.47D-03. 81 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 5.61D-08 1.91D-05. 8 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 3.69D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.17D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 535 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.837 -5.031 124.982 3.205 4.423 138.675 394.224 -19.498 188.970 -8.703 11.673 266.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3263.300S 2018-03-15T08:15:19.000+01:00 -18.79969 -18.77908 -18.77081 -18.76366 -18.76253 -18.75919 -14.09690 -14.07497 -13.99701 -10.07538 -10.03482 -10.02509 -9.99045 -9.97406 -9.97025 -9.96954 -9.95751 -9.95195 -9.95040 -9.91487 -1.01711 -0.98145 -0.97320 -0.94976 -0.93027 -0.92511 -0.91600 -0.87411 -0.82933 -0.76891 -0.73090 -0.71139 -0.67215 -0.65804 -0.63951 -0.62021 -0.58833 -0.57570 -0.54839 -0.53092 -0.51563 -0.49495 -0.48070 -0.47949 -0.46491 -0.46135 -0.44828 -0.44079 -0.43426 -0.43051 -0.41641 -0.40455 -0.39826 -0.39232 -0.38375 -0.38021 -0.37704 -0.37343 -0.36751 -0.36090 -0.35559 -0.34598 -0.33289 -0.31871 -0.29937 -0.28593 -0.27893 -0.27217 -0.26723 -0.25266 -0.24101 -0.23458 -0.23147 -0.22905 -0.21598 -0.20355 -0.09557 -0.06410 0.01260 0.02656 0.03620 0.03980 0.04896 0.05523 0.05783 0.07355 0.08113 0.08337 0.09264 0.10512 0.10892 0.11392 0.11616 0.12523 0.12780 0.13465 0.14008 0.14237 0.14785 0.15189 0.15674 0.16237 0.16544 0.17430 0.18274 0.19218 0.19378 0.20237 0.21000 0.21163 0.22882 0.23100 0.23257 0.24059 0.25169 0.25789 0.26026 0.27600 0.28651 0.29051 0.29644 0.30615 0.31534 0.32123 0.33012 0.34104 0.34386 0.35789 0.36302 0.36925 0.37171 0.37937 0.38689 0.40458 0.40770 0.40993 0.42003 0.43788 0.44835 0.45158 0.46490 0.47674 0.48385 0.48844 0.49879 0.51646 0.52999 0.53265 0.55546 0.56249 0.58506 0.59071 0.61734 0.63481 0.63641 0.65243 0.67653 0.69073 0.71249 0.71592 0.74335 0.75895 0.76533 0.76851 0.78030 0.78953 0.80244 0.80641 0.82428 0.82928 0.85278 0.85984 0.87338 0.88810 0.89707 0.90083 0.92536 0.93132 0.93535 0.94875 0.96548 0.98340 0.98516 0.99923 1.01240 1.02255 1.03748 1.04517 1.05835 1.06213 1.07328 1.08898 1.09762 1.12564 1.12960 1.14608 1.17684 1.18573 1.23106 1.26008 1.28412 1.29089 1.33288 1.37387 1.41934 1.43874 1.45976 1.53128 1.66345 1.68131 1.68919 1.74463 1.75248 1.88475 22.29502 22.37732 22.41940 22.51802 22.52079 22.55035 22.59380 22.59665 22.63138 22.64083 22.69019 31.43172 31.45650 31.49778 41.48805 41.50564 41.53033 41.53921 41.54634 41.59189 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O O N N N 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 -0.293821 -0.441545 -0.469923 -0.434992 -0.292120 -0.231715 -0.171413 -0.626365 -0.403216 -0.162199 -0.190262 -0.040243 -0.192209 -0.041872 -0.369907 -0.242203 0.276439 0.258694 0.077473 -0.759043 0.308520 0.255140 0.238016 0.253722 0.229202 0.214429 0.225182 0.269796 0.311428 0.359887 0.388460 0.262045 0.366478 0.352050 0.213769 0.252124 0.250193 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 O O O O O O N N N C C C C C C C C C C C -0.293821 -0.081658 -0.081464 -0.082942 -0.292120 -0.231715 -0.171413 -0.045142 -0.036738 0.146321 0.064878 0.197774 0.061512 0.187330 0.069705 0.019842 0.276439 0.258694 0.077473 -0.042956 0.00000 -4.65188816e-01 -9.31319864e-01 -1.21649072e+00 2.20836679e+02 -5.03099395e+00 1.24982130e+02 3.20479944e+00 4.42270495e+00 1.38674971e+02 -0.0009 -0.0009 -0.0007 3.1536 6.8216 9.6879 39.3487 47.1652 60.9514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.2892 47.1630 60.9376 78.0295 92.3533 115.7680 122.9580 156.9615 158.6315 178.9286 192.9209 204.5664 231.3613 248.3728 259.4650 265.3186 278.8515 293.1580 331.6348 342.5884 369.7464 381.5253 394.2369 421.2755 439.1408 447.8485 457.8718 508.4452 523.2697 558.3576 579.1177 638.2611 673.6469 704.2546 706.0094 717.7558 719.7853 737.7497 748.8325 772.4312 786.4976 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