Gaussian 09 GINC-KIMIK2023 CBGUSER 000266676 EM64L-G09RevD.01 3-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 326.1543999999998 0 1 AuxInfo=1/0/N:17,21,23,20,22,14,24,18,19,12,13,15,16,9,11,10,2,3,7,8,5,6,4,1/E:(19,20)(21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,19.1,20.1,21.1,22.1/rA:41OOOOO1O1O1O1NNNCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7s8;s9;s2s12;s1s12;s3s13;s1s4s15;s14;s9;s10s18;s18;s4;s19;s20;s11s22s23;s12;s13;s14;s15;s16;s9;s17;s17;s17;s2;s3;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16178.inp" -scrdir="/scratch/" chk=000266676.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 000266676 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 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 20 20 21 21 21 22 22 23 23 14 16 13 34 15 35 16 21 10 10 11 11 12 18 30 19 24 13 14 25 15 26 17 27 16 28 29 31 32 33 19 20 22 23 36 37 38 39 24 40 24 41 1.4385 1.4491 1.4329 0.9808 1.4243 0.993 1.4087 1.4495 1.216 1.2348 1.2203 1.2197 1.4788 1.3654 1.0424 1.4531 1.4675 1.5515 1.5605 1.1307 1.5532 1.1093 1.5185 1.1135 1.5496 1.1147 1.1099 1.0952 1.1005 1.1005 1.4389 1.4378 1.4114 1.3688 1.0965 1.092 1.0977 1.0952 1.3878 1.1064 1.4262 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 14 13 15 16 12 12 18 5 5 6 7 7 8 9 9 9 13 13 14 2 2 2 12 12 15 1 1 1 12 12 17 3 3 3 13 13 16 1 1 1 4 4 15 14 14 14 31 31 32 9 9 19 10 10 18 18 18 23 4 4 4 37 37 38 19 19 24 20 20 24 11 11 22 1 2 3 4 9 9 9 10 10 10 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 16 34 35 21 18 30 30 6 19 19 8 24 24 13 14 25 14 25 25 12 15 26 15 26 26 12 17 27 17 27 27 13 16 28 16 28 28 4 15 29 15 29 29 31 32 33 32 33 33 19 20 20 18 22 22 23 36 36 37 38 39 38 39 39 24 40 40 24 41 41 22 23 23 116.0407 111.1544 108.7686 114.4425 123.9716 116.4986 119.338 123.3799 118.6546 117.9653 125.0618 117.4002 117.5379 110.4514 109.8068 111.4298 109.4884 107.4681 108.128 110.3932 102.0285 109.4271 109.3761 112.4235 112.7114 108.2416 103.6062 108.6255 113.0301 110.8999 112.034 108.896 107.5046 108.8486 110.0997 110.7602 110.6473 104.7689 113.014 107.8395 105.7679 112.4798 112.7535 112.555 111.4117 110.5482 108.2942 107.8875 105.8536 121.1022 120.9994 117.8805 123.0652 117.0818 119.8508 121.4058 118.6014 119.9927 110.4098 101.6907 110.0647 111.463 111.9434 110.8184 120.3951 119.3212 120.2837 119.9562 121.5142 118.5291 120.2924 119.2009 120.5068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 14 14 14 34 34 34 35 35 35 21 21 21 16 16 16 18 18 18 30 30 30 12 12 30 30 5 5 6 6 7 7 8 8 9 9 9 14 14 14 25 25 25 9 9 9 13 13 13 25 25 25 2 2 2 12 12 12 26 26 26 1 1 1 12 12 12 27 27 27 3 3 3 13 13 13 28 28 28 9 9 20 20 9 9 19 19 10 10 18 18 18 18 36 36 19 19 40 40 20 20 41 41 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 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 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 14 14 14 16 16 16 13 13 13 15 15 15 16 16 16 21 21 21 12 12 12 12 12 12 18 18 18 18 19 19 19 19 24 24 24 24 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 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 17 27 4 15 29 12 15 26 13 16 28 1 15 29 37 38 39 13 14 25 13 14 25 19 20 19 20 18 22 18 22 22 23 22 23 2 15 26 2 15 26 2 15 26 1 17 27 1 17 27 1 17 27 3 16 28 3 16 28 3 16 28 31 32 33 31 32 33 31 32 33 1 4 29 1 4 29 1 4 29 10 22 10 22 23 36 23 36 24 40 24 40 24 41 24 41 11 23 11 23 11 22 11 22 58.5294 178.7668 -61.9651 -169.1245 -54.4599 70.8598 71.3339 -172.4913 -52.9047 60.198 179.4612 -60.6477 -61.9398 178.4192 54.9299 -64.9076 176.6893 59.1752 96.9972 -142.1552 -22.3781 -88.0828 32.7648 152.5418 175.4875 -6.0839 0.7031 179.1317 -178.4519 0.9988 1.7024 -178.8469 179.9197 -0.0983 0.0037 179.9856 -68.5672 179.9374 53.9314 170.3955 58.9002 -67.1058 53.178 -58.3173 175.6767 178.5569 64.399 -62.3767 -60.0163 -174.1742 59.0501 56.7857 -57.3723 175.852 -52.0781 -169.7103 67.5875 64.8332 -52.799 -175.5012 -169.3259 73.0418 -49.6604 179.5941 -58.5382 58.8721 -63.4795 58.3882 175.7984 62.6929 -175.4394 -58.0291 -69.0 45.0625 168.3789 49.4905 163.553 -73.1306 172.259 -73.6785 49.6379 -1.3545 179.2094 -179.8307 0.7332 -179.2929 0.565 -0.8151 179.0428 -179.8641 0.1676 -0.3949 179.6368 0.5377 -179.7111 -179.3183 0.4329 -179.9187 0.0996 0.0493 -179.9324 179.8495 -0.1686 0.0909 -179.9272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 246 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13229 LenP2D= 41588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.83D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00490 0.00539 0.00554 0.00617 0.00773 0.00800 0.00995 0.01126 0.01234 0.01255 0.01381 0.01520 0.01566 0.01602 0.01671 0.01814 0.01919 0.02041 0.02077 0.02120 0.02137 0.02232 0.02785 0.03064 0.04315 0.04447 0.04713 0.04901 0.05241 0.05456 0.05613 0.05627 0.05837 0.05918 0.06427 0.06607 0.06921 0.08061 0.09145 0.09464 0.09768 0.10015 0.10501 0.10604 0.11210 0.13712 0.15642 0.15709 0.15908 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16034 0.16081 0.16137 0.16334 0.16696 0.18529 0.18899 0.20182 0.22391 0.22773 0.23034 0.24054 0.24520 0.24964 0.24992 0.25000 0.25006 0.25466 0.25657 0.26658 0.26913 0.27324 0.29746 0.30578 0.31544 0.31944 0.32185 0.32226 0.32671 0.32811 0.33040 0.33624 0.33641 0.33753 0.33940 0.34199 0.34234 0.34244 0.34529 0.35440 0.36146 0.36776 0.37508 0.38322 0.38760 0.39747 0.40488 0.40814 0.41121 0.42476 0.42769 0.44630 0.46519 0.48918 0.49898 0.51235 0.53533 0.68174 0.88372 0.92915 0.95334 0.97319 RFO step: Lambda=-8.63773469D-07. 1 2 3 0.00168108 0.00000267 0.00000000 0.00000250 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.77935 2.80394 2.77502 1.86916 2.75360 1.87661 2.67527 2.78452 2.43164 2.48948 2.44672 2.44235 2.77521 2.59178 1.96234 2.76319 2.78163 2.93852 2.95277 2.08567 2.92065 2.10217 2.88943 2.11404 2.90817 2.09717 2.12450 2.08549 2.08591 2.08392 2.74728 2.72188 2.66807 2.62889 2.06280 2.09818 2.07829 2.08469 2.64218 2.06553 2.68958 2.06591 1.95597 1.92493 1.85622 1.98493 2.21096 2.08773 1.97993 2.12616 2.08552 2.07151 2.16747 2.05211 2.06361 1.94190 1.92660 1.93678 1.91232 1.88368 1.86028 1.95199 1.83282 1.92955 1.92418 1.90454 1.91998 1.88607 1.85956 1.90984 1.98406 1.89631 1.92646 1.91061 1.92371 1.93720 1.89681 1.90093 1.89394 1.90784 1.94783 1.86363 1.91187 1.94274 1.88986 1.94516 1.92361 1.91336 1.90126 1.89178 1.88748 2.12344 2.12738 2.03237 2.13204 2.02935 2.12179 2.12651 2.07660 2.07986 1.93533 1.83732 1.93086 1.91698 1.91585 1.92634 2.08207 2.09201 2.10910 2.08993 2.11722 2.07600 2.08340 2.08610 2.11366 1.07243 -3.07242 -0.98959 3.09366 -1.07192 0.99016 1.21233 -2.98394 -0.91377 1.02655 3.11199 -1.07240 -1.09895 3.04498 0.95550 -0.97746 -3.04966 1.15253 1.75193 -2.40420 -0.34575 -1.49933 0.62773 2.68618 3.01962 -0.11985 -0.01809 3.12563 -3.11863 0.01915 0.02261 -3.12279 3.13952 0.00378 -0.00138 -3.13711 -1.10938 3.14150 1.03104 3.03847 1.00618 -1.10429 1.01941 -1.01289 -3.12336 3.10236 1.04217 -1.11017 -1.03640 -3.09659 1.03425 0.99749 -1.06270 3.06815 -0.96516 -3.06707 1.15581 1.14021 -0.96170 -3.02201 -3.04176 1.13950 -0.92080 3.11470 -1.05530 1.02031 -1.09307 1.02012 3.09573 1.04272 -3.12728 -1.05167 -1.11098 1.00429 3.12591 0.98282 3.09808 -1.06348 3.04755 -1.12037 1.00125 0.00319 -3.13439 -3.14042 0.00519 3.13063 -0.03328 -0.00893 3.11034 -3.13579 0.00182 0.00201 3.13963 0.00543 3.13873 -3.11379 0.01950 -3.14155 -0.00591 0.00406 3.13970 3.13792 0.00228 0.00443 -3.13120 0.00004 0.00012 0.00005 0.00006 -0.00011 0.00004 0.00004 0.00006 -0.00015 0.00015 -0.00008 -0.00009 -0.00007 0.00009 0.00000 0.00013 0.00023 -0.00006 -0.00004 0.00006 0.00006 0.00002 -0.00001 0.00003 -0.00008 0.00005 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00004 -0.00003 0.00007 -0.00002 0.00007 0.00002 0.00000 -0.00004 0.00000 -0.00007 0.00000 -0.00004 -0.00004 -0.00007 0.00009 0.00001 -0.00006 0.00004 0.00006 0.00003 -0.00009 0.00009 -0.00006 -0.00004 -0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00004 -0.00005 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00004 0.00002 -0.00003 -0.00005 0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00009 -0.00004 -0.00005 -0.00003 -0.00001 0.00003 0.00002 -0.00004 0.00001 0.00001 0.00011 0.00000 -0.00004 -0.00007 -0.00001 -0.00001 -0.00001 0.00002 -0.00005 0.00004 0.00002 -0.00002 -0.00003 0.00006 0.00000 0.00002 -0.00002 -0.00001 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0.00096 0.00148 0.00125 0.00090 0.00142 0.00109 0.00073 0.00126 -0.00020 -0.00002 -0.00042 -0.00056 -0.00038 -0.00077 -0.00048 -0.00031 -0.00070 -0.00110 -0.00105 -0.00088 -0.00077 -0.00072 -0.00055 -0.00110 -0.00106 -0.00088 -0.00251 -0.00249 -0.00224 -0.00249 -0.00246 -0.00222 -0.00194 -0.00192 -0.00167 -0.00029 -0.00041 0.00011 -0.00020 -0.00031 0.00020 -0.00063 -0.00075 -0.00023 -0.00206 -0.00142 -0.00128 -0.00065 0.00140 0.00108 0.00062 0.00031 0.00093 0.00049 0.00033 -0.00011 -0.00028 -0.00022 0.00004 0.00010 -0.00006 0.00004 0.00039 0.00048 0.00003 -0.00007 -0.00003 -0.00013 0.00016 0.00045 0.00007 0.00010 -0.00021 0.00007 -0.00003 0.00010 -0.00023 0.00018 -0.00014 -0.00016 -0.00016 0.00018 -0.00005 0.00025 0.00061 -0.00030 -0.00023 0.00014 0.00011 0.00006 -0.00012 0.00008 -0.00028 0.00014 -0.00005 -0.00002 0.00013 -0.00003 -0.00001 0.00014 -0.00012 0.00012 -0.00008 0.00022 0.00007 0.00002 -0.00013 0.00003 -0.00014 0.00001 0.00001 -0.00037 -0.00044 0.00027 0.00025 -0.00032 0.00013 0.00027 0.00001 -0.00028 0.00038 -0.00023 -0.00015 -0.00027 0.00037 -0.00011 -0.00043 0.00016 0.00029 0.00017 0.00026 0.00003 -0.00006 -0.00004 -0.00037 0.00010 -0.00032 -0.00037 0.00024 0.00029 0.00002 0.00014 -0.00006 0.00018 -0.00008 -0.00026 0.00007 -0.00017 -0.00011 -0.00020 0.00024 0.00044 -0.00020 -0.00039 0.00037 -0.00007 0.00003 0.00000 0.00006 0.00030 -0.00012 -0.00018 0.00004 -0.00014 0.00009 0.00015 -0.00023 0.00007 0.00005 0.00080 -0.00005 -0.00016 -0.00067 0.00009 -0.00002 -0.00009 0.00011 -0.00022 0.00019 0.00003 -0.00008 -0.00010 0.00018 -0.00009 0.00007 -0.00029 0.00039 0.00051 0.00008 -0.00126 -0.00108 -0.00135 0.00005 0.00001 0.00017 0.00071 0.00080 0.00063 0.00544 0.00514 0.00460 0.00083 0.00036 0.00088 0.00157 0.00109 0.00162 -0.00048 -0.00131 -0.00115 -0.00198 -0.00094 -0.00154 -0.00002 -0.00062 0.00043 0.00034 -0.00045 -0.00054 0.00125 0.00086 0.00138 0.00125 0.00087 0.00139 0.00105 0.00066 0.00118 -0.00012 0.00007 -0.00035 -0.00050 -0.00031 -0.00073 -0.00037 -0.00018 -0.00060 -0.00115 -0.00112 -0.00100 -0.00082 -0.00079 -0.00068 -0.00114 -0.00111 -0.00100 -0.00245 -0.00242 -0.00216 -0.00240 -0.00237 -0.00211 -0.00183 -0.00179 -0.00153 -0.00016 -0.00028 0.00027 -0.00007 -0.00019 0.00036 -0.00039 -0.00051 0.00004 -0.00206 -0.00142 -0.00127 -0.00064 0.00140 0.00107 0.00061 0.00028 0.00093 0.00049 0.00034 -0.00011 -0.00028 -0.00020 0.00005 0.00013 -0.00007 0.00002 0.00039 0.00048 0.00004 -0.00005 -0.00004 -0.00013 2.77951 2.80440 2.77509 1.86926 2.75340 1.87668 2.67524 2.78462 2.43140 2.48966 2.44658 2.44219 2.77504 2.59197 1.96228 2.76344 2.78225 2.93822 2.95254 2.08582 2.92076 2.10223 2.88931 2.11412 2.90789 2.09731 2.12445 2.08547 2.08604 2.08389 2.74726 2.72201 2.66795 2.62901 2.06272 2.09840 2.07836 2.08471 2.64205 2.06556 2.68944 2.06592 1.95598 1.92456 1.85578 1.98520 2.21121 2.08741 1.98006 2.12643 2.08553 2.07123 2.16785 2.05188 2.06345 1.94163 1.92698 1.93666 1.91189 1.88384 1.86057 1.95217 1.83308 1.92959 1.92412 1.90450 1.91961 1.88617 1.85924 1.90947 1.98431 1.89661 1.92649 1.91075 1.92366 1.93738 1.89673 1.90068 1.89400 1.90766 1.94772 1.86343 1.91211 1.94318 1.88966 1.94477 1.92398 1.91329 1.90129 1.89178 1.88754 2.12374 2.12725 2.03219 2.13208 2.02921 2.12188 2.12667 2.07637 2.07993 1.93538 1.83812 1.93081 1.91682 1.91519 1.92643 2.08204 2.09192 2.10921 2.08972 2.11741 2.07603 2.08332 2.08601 2.11384 1.07234 -3.07235 -0.98988 3.09405 -1.07142 0.99024 1.21108 -2.98502 -0.91512 1.02660 3.11200 -1.07223 -1.09824 3.04579 0.95612 -0.97202 -3.04452 1.15713 1.75276 -2.40384 -0.34487 -1.49776 0.62882 2.68780 3.01913 -0.12116 -0.01924 3.12365 -3.11957 0.01761 0.02260 -3.12341 3.13995 0.00413 -0.00183 -3.13765 -1.10813 -3.14082 1.03242 3.03973 1.00704 -1.10290 1.02046 -1.01223 -3.12217 3.10224 1.04224 -1.11052 -1.03690 -3.09691 1.03353 0.99712 -1.06288 3.06755 -0.96630 -3.06819 1.15480 1.13939 -0.96249 -3.02269 -3.04291 1.13839 -0.92180 3.11225 -1.05772 1.01815 -1.09547 1.01775 3.09362 1.04089 -3.12908 -1.05321 -1.11113 1.00401 3.12618 0.98275 3.09789 -1.06312 3.04716 -1.12088 1.00129 0.00114 -3.13581 3.14149 0.00455 3.13203 -0.03221 -0.00833 3.11062 -3.13486 0.00231 0.00235 3.13951 0.00515 3.13853 -3.11375 0.01963 3.14156 -0.00589 0.00444 3.14017 3.13795 0.00223 0.00438 -3.13134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000042 0.009620 0.001681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.509508e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 20 20 21 21 21 22 22 23 23 14 16 13 34 15 35 16 21 10 10 11 11 12 18 30 19 24 13 14 25 15 26 17 27 16 28 29 31 32 33 19 20 22 23 36 37 38 39 24 40 24 41 1.4708 1.4838 1.4685 0.9891 1.4571 0.9931 1.4157 1.4735 1.2868 1.3174 1.2948 1.2924 1.4686 1.3715 1.0384 1.4622 1.472 1.555 1.5625 1.1037 1.5455 1.1124 1.529 1.1187 1.5389 1.1098 1.1242 1.1036 1.1038 1.1028 1.4538 1.4404 1.4119 1.3911 1.0916 1.1103 1.0998 1.1032 1.3982 1.093 1.4233 1.0932 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 A73 14 13 15 16 12 12 18 5 5 6 7 7 8 9 9 9 13 13 14 2 2 2 12 12 15 1 1 1 12 12 17 3 3 3 13 13 16 1 1 1 4 4 15 14 14 14 31 31 32 9 9 19 10 10 18 18 18 23 4 4 4 37 37 38 19 19 24 20 20 24 11 11 22 1 2 3 4 9 9 9 10 10 10 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 16 34 35 21 18 30 30 6 19 19 8 24 24 13 14 25 14 25 25 12 15 26 15 26 26 12 17 27 17 27 27 13 16 28 16 28 28 4 15 29 15 29 29 31 32 33 32 33 33 19 20 20 18 22 22 23 36 36 37 38 39 38 39 39 24 40 40 24 41 41 22 23 23 112.0688 110.2901 106.3538 113.7281 126.6785 119.6183 113.4414 121.8202 119.4912 118.6886 124.1869 117.577 118.2361 111.2627 110.3862 110.9691 109.5679 107.9268 106.5863 111.8409 105.013 110.5554 110.2475 109.1221 110.0068 108.064 106.545 109.4258 113.6785 108.6507 110.3783 109.4699 110.2205 110.9934 108.6792 108.9155 108.5147 109.3109 111.6023 106.778 109.5419 111.3106 108.281 111.4492 110.2146 109.6277 108.9344 108.3907 108.1444 121.6641 121.8897 116.4461 122.157 116.2732 121.5695 121.8403 118.9802 119.1674 110.8865 105.2706 110.6303 109.8351 109.7703 110.371 119.2937 119.8635 120.8424 119.7443 121.3078 118.9462 119.3703 119.525 121.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 16 16 16 14 14 14 34 34 34 35 35 35 21 21 21 16 16 16 18 18 18 30 30 30 12 12 30 30 5 5 6 6 7 7 8 8 9 9 9 14 14 14 25 25 25 9 9 9 13 13 13 25 25 25 2 2 2 12 12 12 26 26 26 1 1 1 12 12 12 27 27 27 3 3 3 13 13 13 28 28 28 9 9 20 20 9 9 19 19 10 10 18 18 18 18 36 36 19 19 40 40 20 20 41 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 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 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 14 14 14 16 16 16 13 13 13 15 15 15 16 16 16 21 21 21 12 12 12 12 12 12 18 18 18 18 19 19 19 19 24 24 24 24 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 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 17 27 4 15 29 12 15 26 13 16 28 1 15 29 37 38 39 13 14 25 13 14 25 19 20 19 20 18 22 18 22 22 23 22 23 2 15 26 2 15 26 2 15 26 1 17 27 1 17 27 1 17 27 3 16 28 3 16 28 3 16 28 31 32 33 31 32 33 31 32 33 1 4 29 1 4 29 1 4 29 10 22 10 22 23 36 23 36 24 40 24 40 24 41 24 41 11 23 11 23 11 22 11 61.4457 -176.0366 -56.6994 177.2534 -61.4166 56.7321 69.4616 -170.9671 -52.3551 58.8171 178.3039 -61.444 -62.9653 174.4647 54.746 -56.0046 -174.7327 66.0352 100.378 -137.7507 -19.8102 -85.905 35.9662 153.9067 173.0112 -6.8667 -1.0365 179.0855 -178.6841 1.0974 1.2957 -178.9228 179.8811 0.2167 -0.0789 -179.7433 -63.563 -180.0051 59.0741 174.0917 57.6496 -63.2712 58.4077 -58.0343 -178.9552 177.752 59.7117 -63.6081 -59.3815 -177.4218 59.2584 57.1521 -60.8882 175.792 -55.2994 -175.7304 66.2228 65.3295 -55.1016 -173.1483 -174.2802 65.2888 -52.758 178.4592 -60.4642 58.4593 -62.628 58.4485 177.3721 59.7434 -179.18 -60.2565 -63.6542 57.5416 179.1016 56.3114 177.5072 -60.9329 174.6117 -64.1925 57.3674 0.1829 -179.5871 180.0672 0.2972 179.3722 -1.9069 -0.5118 178.2091 -179.6677 0.1044 0.1152 179.8873 0.3114 179.8358 -178.4072 1.1171 180.0022 -0.3389 0.2324 179.8913 179.7893 0.1309 0.2537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.1543999999998 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5.242646 6.020593 6.448358 7.255412 8.083646 6.387583 2.857171 2.424891 2.434261 10.293445 1.398180 1.423264 0.000000 2.629727 2.723900 2.601366 4.279394 6.205782 4.694018 6.713235 7.386778 2.129541 4.953557 6.392459 1.103691 2.166259 2.155049 2.737880 3.219340 2.801215 2.708565 4.128439 2.659907 5.298285 5.097750 3.982853 5.028804 0.000000 3.327682 2.130970 3.413894 4.098400 6.336703 4.370623 8.474496 8.705509 2.740702 5.122345 7.925579 2.188337 1.112422 2.801308 2.191492 2.792049 4.238844 3.853822 4.907384 4.482070 5.095173 6.143587 5.791168 6.505116 3.085144 0.000000 2.123465 4.158857 4.287628 3.967085 6.142498 3.952430 9.074310 9.103257 2.763207 4.954945 8.412900 2.193409 2.764334 1.118703 3.313318 2.678141 2.186473 4.110701 5.029606 5.006774 4.343163 6.395303 6.356395 6.946299 3.078232 2.552714 0.000000 3.441406 2.671624 2.124512 2.693998 8.640446 6.750403 9.549788 10.282048 4.658856 7.391403 9.300471 3.498916 2.175396 3.932616 1.109773 2.164391 5.395937 5.595796 6.892258 5.672565 4.036976 7.968291 6.923907 7.973785 3.777063 2.468174 4.063626 0.000000 2.104419 4.076237 3.415431 2.103552 8.193060 6.010149 10.364922 10.741970 4.392986 6.963409 9.897319 3.260251 2.731356 2.642100 2.172014 1.124237 4.010206 5.680762 6.836686 6.208551 2.669926 8.134739 7.594558 8.452443 3.874547 2.545225 2.374753 2.463922 0.000000 4.093263 3.702953 5.106004 6.003921 3.739165 1.755883 7.028273 6.731439 1.038425 2.484128 6.185992 2.177711 3.034587 2.683472 4.403305 4.607299 3.124637 2.022996 2.563694 3.348581 6.713042 3.969770 4.497304 4.735646 3.032678 2.900920 2.564626 5.128460 4.490977 0.000000 3.386324 5.335008 5.457926 5.740389 5.135894 3.503781 7.909436 7.785556 2.742776 4.101301 7.194342 2.881894 4.308765 2.188587 5.057980 4.614640 1.103592 3.502176 4.102104 4.384541 6.038576 5.267576 5.470474 5.840605 3.223919 4.490373 2.541962 6.046663 4.727240 2.621593 0.000000 2.654484 5.210869 4.517547 4.906011 6.537574 5.022028 7.902463 8.272060 3.377869 5.434372 7.458975 2.830307 4.240402 2.173173 4.535834 4.067336 1.103817 4.018501 4.999117 4.343896 5.263321 5.990887 5.436805 6.165923 2.593791 4.787468 3.104013 5.627277 4.579460 3.751657 1.796352 0.000000 2.628482 5.977574 5.345610 4.820937 6.867318 5.052897 9.395386 9.479538 4.033141 5.819549 8.800600 3.532949 4.709338 2.164892 4.936325 4.003059 1.102761 5.009152 5.813827 5.697301 4.752524 6.993504 6.876592 7.445867 3.783430 4.894387 2.517402 5.901191 4.140534 3.981456 1.789389 1.786792 0.000000 4.843301 0.989117 3.690564 5.666247 5.856885 4.594331 6.560646 7.021999 2.756726 4.736273 6.152720 2.777855 2.035226 4.209224 3.273652 4.513584 5.324124 2.983544 4.008446 3.084071 6.921334 4.850002 4.105476 4.881630 3.132845 2.369450 4.392871 3.531954 4.688919 3.360863 5.372493 5.520676 6.270405 0.000000 3.839820 2.296129 0.993057 3.737503 8.443502 6.944073 7.859922 9.001906 4.418265 7.206718 7.864323 3.291718 2.581574 4.237334 1.980986 3.300169 5.343495 4.871278 6.285671 4.362361 5.180642 7.065626 5.412766 6.689432 2.869497 3.569792 4.885289 2.364963 4.131751 5.269545 5.968310 5.131560 6.094589 3.235308 0.000000 4.664275 2.863149 3.684378 6.055149 5.821015 4.992144 4.808548 5.767823 2.702157 4.727247 4.646041 2.680965 3.301737 4.066858 4.134486 5.062376 4.468077 2.188546 3.455135 1.091586 7.218818 3.927027 2.146400 3.421042 2.042017 4.195592 4.841586 4.940128 5.686129 3.721324 4.525070 4.105111 5.542953 2.884979 3.375680 0.000000 3.267895 6.341390 4.864762 2.137890 10.325662 8.107994 12.441100 12.919993 6.593924 9.122686 12.041054 5.374841 5.064029 4.358064 4.077830 2.683503 5.248581 7.871487 9.039276 8.312463 1.110310 10.333888 9.684471 10.610839 5.740678 4.988405 4.196458 4.211699 2.445448 6.665808 6.156670 5.692710 4.898227 7.057030 5.751726 7.688218 0.000000 3.866725 6.857218 4.749812 2.057759 11.469474 9.343712 12.756561 13.525024 7.473485 10.221555 12.530899 6.089525 5.777412 5.255699 4.465792 3.314487 6.035034 8.616822 9.914898 8.776925 1.099782 11.103344 10.081404 11.168673 6.144523 5.998377 5.431701 4.588799 3.629385 7.758712 7.072587 6.166981 5.744365 7.714195 5.651021 7.984295 1.808586 0.000000 2.604563 6.425176 4.508268 2.129244 10.161530 8.073779 11.761794 12.373118 6.337733 8.948125 11.445249 5.045400 5.164724 3.925753 4.177029 2.751832 4.423573 7.489660 8.708601 7.772256 1.103172 9.912890 9.081582 10.068113 5.121423 5.411050 4.178075 4.688397 3.104914 6.559663 5.470223 4.588212 4.007456 7.178482 5.494512 7.099442 1.810634 1.808637 0.000000 8.256142 6.521150 8.389762 10.193265 2.360067 3.941788 3.986202 2.452260 4.637750 2.628619 2.702516 5.995340 6.823329 6.950196 8.248327 8.883835 6.773956 3.487748 2.173705 3.928797 11.079048 1.093032 3.451034 2.171781 6.129826 6.989069 7.162810 8.936522 9.006977 4.670263 5.944468 6.837748 7.717269 5.763395 8.131734 5.020024 11.208208 12.058873 10.824226 0.000000 7.085095 4.927586 5.970109 8.494974 6.065348 6.167745 2.427062 3.980822 4.625317 5.376929 2.697324 5.068198 5.679502 6.395029 6.562406 7.550805 6.483351 3.471160 3.917063 2.170490 9.662046 3.434045 1.093232 2.174159 4.468505 6.464268 7.133583 7.268478 8.165584 5.473543 6.287738 5.994677 7.561554 4.649800 5.476518 2.491371 10.168788 10.388984 9.484995 4.337371 0.000000 0.4533446 0.1103088 0.0974076 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= 260 260 260 261 261 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13146 LenP2D= 41207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.08D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 259 259 259 260 260 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1269.26247287120 -1269.20490992899 0.057562942210 -1261.97855403359 7.226355895403 -1261.97866215391 -0.000108120324 -1245.14168551157 16.836976642343 -1198.37977684831 46.761908663256 -1264.30036532080 -65.920588472490 -1249.14457821075 15.155787110055 -1269.07647009620 -19.931891885448 -1267.24320396877 1.833266127423 -1266.73353502036 0.509668948411 -1269.68241922869 -2.948884208328 -1269.77692567111 -0.094506442424 -1269.82181520831 -0.044889537197 -1269.86715257318 -0.045337364867 -1269.87345710006 -0.006304526878 -1269.87541402776 -0.001956927707 -1269.87664051539 -0.001226487622 -1269.87696896652 -0.000328451138 -1269.87769737981 -0.000728413283 -1269.87811643518 -0.000419055370 -1269.87813755312 -0.000021117939 -1269.87814021539 -0.000002662272 -1269.87814041933 -0.000000203939 -1269.87814045218 -0.000000032853 -1269.87814045651 -0.000000004332 -1269.87814045906 -0.000000002548 -1269.87814045935 -0.000000000288 -1269.87814045943 -0.000000000083 -1269.87814045943 0.000000000006 -1269.87814046 30 1.265846456683e+03 -7.354254554082e+03 2.628242439362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41605913e+00 6.38637066e-01 7.37131961e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003114884 -0.002775767 -0.008684128 0.014414791 -0.015583688 0.012722764 0.006111065 -0.020053978 -0.011425416 -0.003298039 -0.006780473 0.013115182 0.086871230 0.048161944 -0.005004849 -0.084786841 0.043997322 0.011807307 -0.000252683 -0.098922600 -0.007495484 0.079427328 0.059024388 -0.001773085 -0.021446038 -0.000848001 -0.001116307 -0.001669034 -0.071347076 -0.005136477 -0.062709402 0.034082351 0.007720797 0.000699670 0.002594946 -0.001990366 -0.012223250 -0.002305025 -0.004448225 0.007032024 -0.003482103 -0.004498780 -0.005799564 0.016388284 0.006218660 -0.001303165 -0.015281329 0.003416679 0.002422386 0.006482707 -0.008291977 -0.002025007 0.009275573 0.004039195 0.007617414 -0.022949975 -0.003460752 -0.017672886 0.004730922 -0.000112706 -0.000824455 -0.012262278 -0.004261123 0.011373991 0.014364011 0.000534782 0.020020756 -0.012364449 -0.002839719 -0.018067896 -0.002636503 0.000887658 -0.004186015 0.016002948 0.006703714 -0.004212493 0.004183760 -0.004664076 0.005043599 0.003331230 0.001686947 0.000509580 0.008254971 -0.001517254 0.000714156 0.004050376 0.006804634 0.009833327 -0.010057441 -0.001676643 0.005020104 0.003410084 0.000127325 0.001130139 -0.003979744 0.002461628 -0.002111195 0.002588706 0.001544965 0.006687116 0.001549210 0.002467337 -0.000310703 0.003361262 0.000471785 0.004680786 0.001261582 0.000565348 -0.007878792 0.008573264 0.002845959 -0.007016103 0.003153336 -0.003528099 -0.001503480 0.003620879 -0.004800335 -0.006704377 -0.004579743 0.000157550 -0.000493161 0.003766118 0.000425582 0.098922600 0.021278106 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1269.91860988095 -1269.91877723389 -0.000167352943 -1269.91873817026 0.000039063630 -1269.91877943264 -0.000041262384 -1269.91878290017 -0.000003467521 -1269.91887199685 -0.000089096682 -1269.91887121464 0.000000782210 -1269.91887219080 -0.000000976163 -1269.91887221072 -0.000000019921 -1269.91887254626 -0.000000335539 -1269.91887262340 -0.000000077144 -1269.91887262427 -0.000000000869 -1269.91887262464 -0.000000000372 -1269.91887262469 -0.000000000050 -1269.91887262466 0.000000000031 -1269.91887262 15 1.264418160843e+03 -7.288021171859e+03 2.595981936338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 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 V V V V V V V V V V V V -18.820955 -18.819834 -18.805758 -18.805499 -18.805202 -18.788309 -18.787456 -18.774158 -14.232453 -14.218029 -14.072949 -10.023563 -10.021520 -10.005613 -9.994720 -9.991637 -9.989734 -9.980657 -9.979525 -9.967953 -9.964544 -9.957192 -9.947372 -9.910173 -1.127168 -1.114807 -0.994971 -0.977360 -0.971747 -0.959492 -0.942253 -0.939690 -0.918341 -0.844031 -0.786467 -0.762700 -0.740372 -0.732947 -0.680292 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13244 0.85926 0.94844 0.92278 1.08052 1.24383 1.07638 0.28690 0.38545 0.30022 1.13232 0.85949 0.94141 0.91461 1.04918 1.14114 1.25527 0.28033 0.40933 0.46650 1.13236 0.85943 0.94657 0.92817 1.22669 1.02187 1.18815 0.41835 0.28578 0.41543 1.13237 0.85933 0.94762 0.90866 0.98459 1.16787 1.26757 0.17930 0.37250 0.41927 1.13277 0.85881 0.99266 0.93366 1.01696 1.21434 1.05422 0.25342 0.36211 0.36632 1.13272 0.85891 0.98162 0.94261 0.93983 1.27866 1.08082 0.21229 0.42859 0.41066 1.13276 0.85882 0.99142 0.92923 1.36791 0.87198 1.04487 0.45198 0.18681 0.37389 1.13277 0.85882 0.99183 0.92990 1.07539 1.15944 1.04985 0.29422 0.33931 0.37317 1.15912 0.83106 0.81570 0.78295 0.94598 1.03468 1.13202 0.07987 0.18261 0.45429 1.15965 0.83049 0.89045 0.65452 0.93779 0.99789 0.97514 0.04767 0.17296 0.31035 1.15965 0.83048 0.89325 0.64425 0.99287 0.95197 0.96788 0.15815 0.07264 0.31214 1.17432 0.81401 0.73040 0.57195 0.78822 0.91355 0.90484 0.00940 0.08522 0.06664 1.17445 0.81398 0.73862 0.57796 0.82835 0.86455 0.84910 0.06665 0.18013 0.10781 1.17445 0.81400 0.73832 0.57620 0.75928 0.85918 0.92031 0.04637 0.08743 0.08716 1.17440 0.81398 0.74004 0.57672 0.88977 0.75415 0.91754 0.07161 0.01017 0.13962 1.17453 0.81395 0.75544 0.53279 0.79690 0.91331 0.77738 0.00441 0.13624 0.09314 1.17421 0.81429 0.72545 0.70093 0.93069 0.93583 0.85850 0.21419 0.22761 0.12784 1.17441 0.81397 0.77022 0.32787 0.86041 0.93497 0.76940 -0.07940 -0.05219 0.18678 1.17427 0.81393 0.75184 0.39700 0.93661 0.76766 0.89766 -0.14695 -0.06190 0.23890 1.17430 0.81408 0.74933 0.53734 0.94792 0.89500 0.79751 0.09500 0.02033 0.24752 1.17437 0.81429 0.74951 0.67381 0.82016 0.89581 0.91441 0.13540 0.16106 0.16750 1.17436 0.81394 0.75589 0.61416 0.95153 0.94447 0.72425 0.17481 0.16679 0.18424 1.17441 0.81397 0.75748 0.58640 0.91188 0.97062 0.72288 0.11771 0.14906 0.20230 1.17432 0.81400 0.76225 0.36428 0.80544 0.92512 0.86561 -0.11011 -0.27287 0.22667 0.50895 0.22673 0.51365 0.27271 0.51401 0.29297 0.51140 0.25120 0.51310 0.31886 0.46540 0.19667 0.50828 0.27222 0.50725 0.25702 0.50760 0.25060 0.48274 0.15088 0.48073 0.15520 0.51187 0.20842 0.51264 0.29092 0.51347 0.24707 0.51091 0.24245 0.49598 0.16636 0.50467 0.20012 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.236228 -0.449582 -0.422794 -0.239091 -0.185264 -0.266710 -0.209674 -0.204704 -0.418261 0.023101 0.016719 -0.058563 -0.201606 -0.062708 -0.088003 0.001900 -0.709532 0.293556 0.230992 -0.278341 -0.506304 -0.504449 -0.406701 0.445299 0.264317 0.213640 0.193025 0.237401 0.168045 0.337929 0.219501 0.235729 0.241799 0.366383 0.364061 0.279703 0.196441 0.239461 0.246640 0.337661 0.295214 0.00000 -2.56544213e+00 5.86618739e-01 7.07806755e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5207 1.4910 1.7991 6.9267 -174.0054 -160.6055 -135.3871 -13.7258 2.5208 -2.4676 -17.3394 -3.9395 21.2789 -13.7258 2.5208 -2.4676 -315.2301 -58.7638 44.0537 -30.1452 113.8532 44.1208 10.3276 6.4345 17.1792 -8.6280 -11271.5001 -2332.1914 -824.2477 -51.7205 534.9985 -212.0335 64.9198 235.3610 108.0923 -2455.1993 -1849.3560 -475.4746 -14.5986 91.4997 -35.7694 0 -1269.9188726 4.019E-9 9.063E-5 -12.8914062,-2.9289342,15.8203405,-10.2047744,1.8741598,-1.8345891 C01 [X(C13H17N3O8)] -2.5654421 0.5866187 0.7078068 @ -0.000018337 0.000067458 -0.000154896 -0.000021573 -0.000055136 0.000057630 -0.000078733 0.000089864 -0.000037767 0.000063923 0.000017467 -0.000107103 -0.000112024 -0.000099452 0.000050962 -0.000157906 0.000006478 0.000043299 -0.000073513 0.000080246 -0.000035091 -0.000106435 -0.000013356 -0.000035611 -0.000080957 -0.000095445 0.000045735 0.000291342 0.000228864 -0.000106336 0.000393563 -0.000154605 0.000103628 -0.000041886 0.000113959 -0.000006595 0.000073205 0.000045015 -0.000113398 0.000170858 -0.000014762 0.000099957 -0.000029801 -0.000030787 -0.000136464 -0.000047872 -0.000104943 0.000264424 -0.000068751 -0.000017186 -0.000023138 0.000040372 0.000106279 -0.000036220 0.000028648 -0.000236564 0.000019027 -0.000015663 -0.000004628 0.000008708 -0.000025581 -0.000200889 -0.000000406 0.000032727 -0.000021478 0.000024640 0.000131280 -0.000067045 -0.000003907 -0.000351181 0.000122233 -0.000002640 0.000048627 -0.000054462 -0.000021077 -0.000040142 0.000009330 0.000009830 -0.000042692 0.000026118 0.000007007 -0.000009717 -0.000013949 0.000045841 0.000054272 0.000001781 -0.000003752 -0.000047196 -0.000006464 0.000057260 -0.000008546 0.000018539 0.000031594 0.000033414 -0.000007511 -0.000033241 0.000007997 -0.000009055 0.000014424 0.000049557 0.000034856 -0.000015921 0.000027948 0.000009087 0.000037599 -0.000002604 0.000031137 -0.000011228 -0.000000126 0.000097005 -0.000022151 -0.000061744 0.000052926 -0.000010222 -0.000005924 0.000038473 -0.000004161 -0.000007327 0.000009471 0.000004843 0.000008498 0.000001131 -0.000005084 326.1543999999998 AuxInfo=1/0/N:17,21,23,20,22,14,24,18,19,12,13,15,16,9,11,10,2,3,7,8,5,6,4,1/E:(19,20)(21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,19.1,20.1,21.1,22.1/rA:41OOOOO1O1O1O1NNNCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7s8;s9;s2s12;s1s12;s3s13;s1s4s15;s14;s9;s10s18;s18;s4;s19;s20;s11s22s23;s12;s13;s14;s15;s16;s9;s17;s17;s17;s2;s3;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000266676 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H17N3O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.1543999999998 0 1 AuxInfo=1/0/N:17,21,23,20,22,14,24,18,19,12,13,15,16,9,11,10,2,3,7,8,5,6,4,1/E:(19,20)(21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,19.1,20.1,21.1,22.1/rA:41OOOOO1O1O1O1NNNCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7s8;s9;s2s12;s1s12;s3s13;s1s4s15;s14;s9;s10s18;s18;s4;s19;s20;s11s22s23;s12;s13;s14;s15;s16;s9;s17;s17;s17;s2;s3;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16971.inp" -scrdir="/scratch/" chk=000266676-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 000266676 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 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000551 0.000115 0.099854 0.026645 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.539411e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2157.7022513381 274 644 274 90 90 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.1543999999998 AuxInfo=1/0/N:17,21,23,20,22,14,24,18,19,12,13,15,16,9,11,10,2,3,7,8,5,6,4,1/E:(19,20)(21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,19.1,20.1,21.1,22.1/rA:41OOOOO1O1O1O1NNNCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7s8;s9;s2s12;s1s12;s3s13;s1s4s15;s14;s9;s10s18;s18;s4;s19;s20;s11s22s23;s12;s13;s14;s15;s16;s9;s17;s17;s17;s2;s3;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.217966 0.000000 2.966597 2.737958 0.000000 2.365398 4.803184 2.832375 0.000000 7.722160 6.610813 8.509833 9.733406 0.000000 5.721822 5.169497 6.844481 7.673344 2.275699 0.000000 9.305264 7.050145 8.378486 10.859810 6.263748 7.178356 0.000000 9.817294 7.713643 9.421260 11.619993 4.784417 6.313111 2.286329 0.000000 3.754820 3.001220 4.323527 5.616525 4.237204 2.613378 6.398793 6.418758 0.000000 6.473582 5.423088 7.239371 8.460110 1.286767 1.317375 6.059306 5.025601 2.952854 0.000000 8.913463 6.754227 8.310499 10.619887 5.012320 6.106863 1.294751 1.292436 5.700602 4.917487 0.000000 2.455582 2.504694 2.990705 4.199937 5.695242 3.923948 7.174524 7.557181 1.468577 4.410418 6.683586 0.000000 2.909221 1.468475 2.452195 3.756872 6.509076 4.691130 7.839816 8.320640 2.496206 5.246584 7.420324 1.555000 0.000000 1.470769 3.860923 3.602247 3.681501 6.272726 4.266114 8.440278 8.685181 2.489366 5.037780 7.891068 1.562537 2.546978 0.000000 2.500261 2.391849 1.457144 2.414546 7.994166 6.110787 8.877726 9.604435 3.849933 6.717727 8.610846 2.543656 1.545542 2.968899 0.000000 1.483784 3.756574 2.457994 1.415694 8.342757 6.272249 9.842740 10.428454 4.267826 7.072572 9.491838 2.908403 2.506103 2.450438 1.538938 0.000000 2.404549 5.084113 4.706471 4.764303 6.110696 4.352013 8.341077 8.479160 3.022860 4.994650 7.758583 2.588128 3.934825 1.529020 4.372070 3.759003 0.000000 4.887895 3.440740 4.984671 6.718439 3.709360 2.869502 5.055121 5.075257 1.371514 2.552341 4.329114 2.538503 3.466493 3.709604 4.809249 5.436718 3.939182 0.000000 6.131078 4.663874 6.427488 8.054936 2.376210 2.392276 4.792714 4.181783 2.467372 1.462218 3.771222 3.857835 4.737747 4.817513 6.164797 6.726622 4.825667 1.453796 0.000000 5.235105 3.379620 4.649356 6.846862 4.835833 4.302202 4.165008 4.807748 2.458228 3.826945 3.775264 3.013416 3.787882 4.360786 4.883704 5.729299 4.595004 1.440354 2.460340 0.000000 2.882687 6.123397 4.241571 1.473508 10.411225 8.270468 11.987176 12.633278 6.482083 9.173457 11.684786 5.142905 4.924983 4.214763 3.766300 2.419554 5.029062 7.669278 8.926125 7.937226 0.000000 7.329317 5.547296 7.329260 9.215909 2.724663 3.641460 3.633206 2.770325 3.755435 2.441145 2.477985 5.036603 5.873226 6.086974 7.255342 7.936804 5.990642 2.501226 1.411884 2.835765 10.149674 0.000000 6.577914 4.506766 5.817217 8.162547 5.007900 5.087760 2.774247 3.661384 3.729362 4.284919 2.501449 4.402905 5.119511 5.711360 6.186079 7.091892 5.786031 2.474688 2.824281 1.391149 9.272465 2.456950 0.000000 7.508911 5.473974 7.063131 9.253814 4.122765 4.813170 2.368054 2.374280 4.228649 3.732161 1.471977 5.242645 6.020593 6.448358 7.255411 8.083646 6.387583 2.857170 2.424891 2.434261 10.293445 1.398180 1.423264 0.000000 2.629727 2.723899 2.601367 4.279394 6.205781 4.694017 6.713234 7.386777 2.129540 4.953556 6.392459 1.103690 2.166259 2.155049 2.737880 3.219340 2.801215 2.708564 4.128438 2.659907 5.298286 5.097750 3.982852 5.028803 0.000000 3.327682 2.130970 3.413894 4.098399 6.336703 4.370623 8.474496 8.705509 2.740703 5.122345 7.925579 2.188337 1.112423 2.801307 2.191491 2.792049 4.238844 3.853823 4.907384 4.482070 5.095173 6.143587 5.791168 6.505116 3.085144 0.000000 2.123464 4.158856 4.287628 3.967086 6.142497 3.952430 9.074309 9.103256 2.763207 4.954944 8.412899 2.193408 2.764334 1.118702 3.313318 2.678142 2.186472 4.110701 5.029606 5.006774 4.343164 6.395303 6.356394 6.946298 3.078231 2.552714 0.000000 3.441407 2.671624 2.124512 2.693998 8.640445 6.750403 9.549788 10.282048 4.658856 7.391403 9.300471 3.498916 2.175395 3.932616 1.109773 2.164391 5.395938 5.595796 6.892258 5.672565 4.036976 7.968291 6.923907 7.973784 3.777063 2.468173 4.063626 0.000000 2.104419 4.076237 3.415431 2.103552 8.193060 6.010149 10.364922 10.741970 4.392986 6.963409 9.897319 3.260251 2.731357 2.642099 2.172015 1.124237 4.010206 5.680762 6.836686 6.208551 2.669926 8.134739 7.594558 8.452442 3.874547 2.545225 2.374753 2.463922 0.000000 4.093262 3.702954 5.106005 6.003921 3.739165 1.755882 7.028273 6.731439 1.038425 2.484128 6.185992 2.177711 3.034588 2.683472 4.403305 4.607299 3.124637 2.022997 2.563694 3.348581 6.713042 3.969770 4.497304 4.735646 3.032677 2.900920 2.564625 5.128460 4.490977 0.000000 3.386324 5.335008 5.457927 5.740389 5.135894 3.503781 7.909435 7.785555 2.742775 4.101301 7.194342 2.881895 4.308765 2.188587 5.057980 4.614640 1.103592 3.502176 4.102104 4.384541 6.038577 5.267576 5.470473 5.840604 3.223919 4.490373 2.541962 6.046663 4.727240 2.621592 0.000000 2.654484 5.210870 4.517547 4.906012 6.537574 5.022027 7.902462 8.272059 3.377869 5.434372 7.458975 2.830308 4.240403 2.173174 4.535834 4.067336 1.103817 4.018501 4.999116 4.343896 5.263322 5.990887 5.436804 6.165922 2.593791 4.787469 3.104013 5.627277 4.579460 3.751657 1.796352 0.000000 2.628482 5.977573 5.345610 4.820937 6.867318 5.052897 9.395386 9.479537 4.033141 5.819549 8.800600 3.532949 4.709338 2.164892 4.936325 4.003059 1.102760 5.009152 5.813827 5.697300 4.752524 6.993504 6.876592 7.445866 3.783430 4.894387 2.517402 5.901190 4.140534 3.981455 1.789389 1.786792 0.000000 4.843301 0.989117 3.690565 5.666247 5.856885 4.594331 6.560645 7.021998 2.756726 4.736273 6.152720 2.777855 2.035226 4.209224 3.273652 4.513585 5.324125 2.983544 4.008445 3.084071 6.921335 4.850002 4.105475 4.881629 3.132844 2.369450 4.392871 3.531954 4.688920 3.360863 5.372493 5.520676 6.270405 0.000000 3.839821 2.296129 0.993057 3.737502 8.443501 6.944073 7.859922 9.001906 4.418264 7.206717 7.864322 3.291717 2.581574 4.237335 1.980986 3.300169 5.343495 4.871278 6.285671 4.362361 5.180643 7.065626 5.412766 6.689432 2.869497 3.569791 4.885289 2.364963 4.131752 5.269545 5.968310 5.131560 6.094588 3.235308 0.000000 4.664275 2.863150 3.684378 6.055148 5.821015 4.992144 4.808548 5.767823 2.702157 4.727247 4.646041 2.680964 3.301737 4.066858 4.134486 5.062376 4.468077 2.188547 3.455135 1.091586 7.218818 3.927027 2.146400 3.421042 2.042017 4.195592 4.841585 4.940128 5.686130 3.721325 4.525070 4.105111 5.542953 2.884979 3.375679 0.000000 3.267894 6.341390 4.864761 2.137891 10.325661 8.107993 12.441099 12.919992 6.593924 9.122686 12.041053 5.374841 5.064029 4.358063 4.077830 2.683503 5.248581 7.871487 9.039275 8.312462 1.110310 10.333887 9.684471 10.610838 5.740678 4.988404 4.196457 4.211699 2.445448 6.665807 6.156670 5.692710 4.898226 7.057031 5.751726 7.688217 0.000000 3.866725 6.857218 4.749812 2.057760 11.469474 9.343712 12.756561 13.525024 7.473485 10.221555 12.530898 6.089526 5.777411 5.255699 4.465793 3.314487 6.035034 8.616823 9.914898 8.776925 1.099782 11.103344 10.081404 11.168673 6.144523 5.998377 5.431701 4.588800 3.629386 7.758712 7.072588 6.166982 5.744365 7.714196 5.651022 7.984295 1.808587 0.000000 2.604562 6.425175 4.508267 2.129244 10.161529 8.073779 11.761793 12.373117 6.337732 8.948125 11.445249 5.045400 5.164724 3.925752 4.177029 2.751832 4.423573 7.489660 8.708601 7.772256 1.103172 9.912889 9.081581 10.068112 5.121423 5.411050 4.178075 4.688396 3.104914 6.559662 5.470223 4.588212 4.007456 7.178482 5.494511 7.099441 1.810634 1.808638 0.000000 8.256142 6.521151 8.389763 10.193265 2.360066 3.941788 3.986202 2.452260 4.637751 2.628619 2.702516 5.995340 6.823330 6.950197 8.248327 8.883836 6.773956 3.487748 2.173706 3.928797 11.079049 1.093032 3.451035 2.171782 6.129826 6.989070 7.162809 8.936522 9.006977 4.670264 5.944467 6.837747 7.717269 5.763395 8.131734 5.020025 11.208207 12.058874 10.824226 0.000000 7.085095 4.927587 5.970109 8.494973 6.065348 6.167744 2.427062 3.980822 4.625317 5.376929 2.697324 5.068198 5.679503 6.395030 6.562405 7.550806 6.483352 3.471159 3.917063 2.170490 9.662046 3.434046 1.093232 2.174159 4.468505 6.464268 7.133582 7.268478 8.165584 5.473543 6.287737 5.994677 7.561554 4.649800 5.476517 2.491371 10.168787 10.388984 9.484994 4.337371 0.000000 C13H17N3O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.1543999999998 AuxInfo=1/0/N:17,21,23,20,22,14,24,18,19,12,13,15,16,9,11,10,2,3,7,8,5,6,4,1/E:(19,20)(21,22)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,19.1,20.1,21.1,22.1/rA:41OOOOO1O1O1O1NNNCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7s8;s9;s2s12;s1s12;s3s13;s1s4s15;s14;s9;s10s18;s18;s4;s19;s20;s11s22s23;s12;s13;s14;s15;s16;s9;s17;s17;s17;s2;s3;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4533446 0.1103088 0.0974076 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= 15931 NPrTT= 82365 LenC2= 13146 LenP2D= 41207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.08D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 259 259 259 259 261 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1269.26743410009 -1269.37922562620 -0.111791526105 -1267.47562359362 1.903602032578 -1267.53038015882 -0.054756565198 -1267.03285356243 0.497526596389 -1269.87045942508 -2.837605862655 -1269.88461501172 -0.014155586638 -1269.90470676646 -0.020091754737 -1269.91312392611 -0.008417159653 -1269.91827752188 -0.005153595769 -1269.91883615565 -0.000558633768 -1269.91895682518 -0.000120669534 -1269.91900591485 -0.000049089665 -1269.91900978188 -0.000003867038 -1269.91880019201 0.000209589876 -1269.91879686880 0.000003323207 -1269.91880069970 -0.000003830895 -1269.91880081044 -0.000000110741 -1269.91880112731 -0.000000316870 -1269.91880116351 -0.000000036207 -1269.91880117334 -0.000000009828 -1269.91880117442 -0.000000001083 -1269.91880117455 -0.000000000126 -1269.91880117454 0.000000000013 -1269.91880117 24 1.264418465077e+03 -7.288021704194e+03 2.595982186604e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132200. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 1.19D+03 2.45D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.25D+03 7.39D+00. 123 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 2.40D+00 1.34D-01. 123 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 2.03D-03 4.65D-03. 94 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 4.15D-07 4.95D-05. 20 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 5.26D-11 1.26D-06. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.51D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 608 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.769 13.029 217.443 -6.755 -15.803 122.431 679.332 8.611 542.572 -20.836 -79.452 206.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4553.200S Sat Mar 3 17:34:40 2018 -18.82095 -18.81984 -18.80575 -18.80550 -18.80521 -18.78830 -18.78746 -18.77414 -14.23246 -14.21802 -14.07295 -10.02357 -10.02153 -10.00561 -9.99471 -9.99163 -9.98973 -9.98064 -9.97952 -9.96795 -9.96454 -9.95719 -9.94737 -9.91017 -1.12717 -1.11481 -0.99497 -0.97736 -0.97175 -0.95949 -0.94224 -0.93969 -0.91834 -0.84403 -0.78647 -0.76270 -0.74037 -0.73295 -0.68029 -0.67615 -0.66181 -0.63847 -0.60375 -0.59126 -0.57268 -0.56859 -0.54861 -0.52898 -0.51381 -0.50634 -0.50111 -0.49007 -0.48805 -0.48559 -0.47677 -0.47571 -0.47133 -0.45901 -0.45120 -0.43924 -0.43300 -0.42834 -0.42554 -0.41427 -0.40176 -0.39674 -0.39599 -0.38605 -0.36881 -0.36615 -0.36579 -0.36200 -0.34283 -0.33103 -0.32990 -0.30958 -0.29155 -0.29121 -0.28803 -0.28642 -0.28083 -0.27263 -0.27085 -0.26421 -0.26109 -0.24971 -0.24461 -0.23606 -0.23293 -0.22629 -0.15890 -0.14318 -0.07839 -0.05503 -0.00501 0.01894 0.02644 0.03912 0.04635 0.05086 0.06018 0.06296 0.06391 0.07818 0.08041 0.09144 0.09497 0.10282 0.10419 0.11480 0.11928 0.12366 0.12900 0.13293 0.13684 0.14192 0.14562 0.14628 0.15331 0.15775 0.16197 0.16878 0.17161 0.17447 0.18133 0.18552 0.19853 0.20241 0.20808 0.21809 0.22673 0.22856 0.23411 0.24281 0.24503 0.24871 0.26069 0.26479 0.26947 0.28101 0.28643 0.28980 0.30704 0.31160 0.31395 0.32034 0.32658 0.33250 0.33866 0.34403 0.34565 0.35376 0.35743 0.36672 0.36894 0.37650 0.38683 0.38855 0.39686 0.40629 0.42327 0.42825 0.43304 0.43957 0.45279 0.46344 0.47171 0.47691 0.47871 0.49168 0.49863 0.51799 0.52596 0.53536 0.54544 0.55403 0.56507 0.57155 0.58263 0.59222 0.60246 0.60991 0.61906 0.64183 0.65553 0.66528 0.67225 0.68267 0.68611 0.70368 0.71272 0.71867 0.73497 0.75812 0.77835 0.78694 0.79606 0.80211 0.81533 0.82651 0.83344 0.84688 0.85787 0.87397 0.88423 0.89540 0.89929 0.91176 0.91918 0.93275 0.94298 0.94970 0.97008 0.97273 0.98642 0.99076 1.01374 1.02109 1.03990 1.05408 1.05704 1.06791 1.07518 1.09754 1.10739 1.11370 1.14537 1.15943 1.18784 1.18947 1.21050 1.23648 1.24198 1.26309 1.30051 1.30453 1.33373 1.36181 1.39219 1.43167 1.47608 1.52612 1.56084 1.59611 1.67736 1.69977 1.71823 1.76652 1.78137 1.83530 22.21810 22.39759 22.51109 22.51625 22.52684 22.53998 22.54675 22.60516 22.61329 22.62092 22.64583 22.67063 22.72458 31.31981 31.34721 31.51742 41.43426 41.44350 41.48081 41.51330 41.52861 41.53771 41.55950 41.56412 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.236261 -0.449623 -0.422782 -0.239086 -0.185269 -0.266719 -0.209686 -0.204717 -0.418396 0.023097 0.016690 -0.058034 -0.201665 -0.062770 -0.087978 0.001926 -0.709672 0.293558 0.230975 -0.278242 -0.506135 -0.504578 -0.406856 0.445621 0.264140 0.213582 0.193067 0.237350 0.168042 0.337908 0.219531 0.235766 0.241824 0.366383 0.364034 0.279640 0.196385 0.239434 0.246588 0.337684 0.295241 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 23 24 O O O O O O O O N N N C C C C C C C C C C C C C -0.236261 -0.083239 -0.058748 -0.239086 -0.185269 -0.266719 -0.209686 -0.204717 -0.080488 0.023097 0.016690 0.206106 0.011917 0.130297 0.149372 0.169968 -0.012551 0.293558 0.230975 0.001399 0.176273 -0.166894 -0.111615 0.445621 0.00000 2.57583112e+00 5.84866177e-01 -6.70361820e-01 3.34768800e+02 1.30288103e+01 2.17442782e+02 -6.75517319e+00 -1.58032815e+01 1.22430685e+02 -12.5717 -4.5088 -0.0010 -0.0006 -0.0004 2.6004 20.3786 22.0150 31.6438 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 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|A|A|A|A|A|A 19.3788 21.8845 31.5956 55.4108 71.6532 76.2905 90.5760 102.9518 109.9904 123.8002 137.8123 153.5065 161.9886 171.9373 187.1593 214.9155 236.7277 247.9529 270.6679 283.1756 286.4976 311.0466 322.6950 329.3388 364.9354 373.9660 393.9832 407.5258 420.2440 435.6600 453.0541 466.9215 500.4975 512.5067 524.2912 559.8316 601.7179 636.9748 650.3263 655.8123 686.0064 704.9272 723.9033 737.2943 755.2316 804.4922 814.2095 824.8994 835.8163 876.3192 886.2836 897.3346 913.5689 938.7730 966.0428 975.3240 992.6425 1016.6083 1039.6161 1047.4566 1071.5708 1076.3716 1090.3501 1106.5032 1113.4564 1118.3524 1128.4972 1143.7127 1150.4210 1166.2208 1167.8371 1175.6793 1213.9372 1215.9967 1237.0697 1249.0559 1269.5118 1284.3692 1296.3014 1312.9616 1332.6565 1338.8129 1343.4380 1358.2449 1362.6224 1364.1057 1373.4396 1382.4891 1395.7140 1401.8100 1434.3526 1451.1237 1453.3805 1462.6097 1476.2274 1478.2914 1489.9540 1524.7644 1585.1808 1625.9165 2820.0453 2883.4022 2953.9419 2962.9562 2990.4899 3000.0102 3059.5706 3068.9154 3100.5280 3105.9282 3130.4066 3175.2267 3186.7555 3193.1795 3249.9566 3540.2190 3588.4526 5.2638 5.8818 6.3704 12.6304 7.6148 4.8085 3.0640 3.9021 4.9472 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