Gaussian 09 GINC-KIMIK2026 CBGUSER 000267646 EM64L-G09RevD.01 2-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 256.13079999999985 0 1 AuxInfo=1/0/N:14,19,16,13,17,12,10,15,18,11,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,18.1/rA:31OOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s4s12;s1s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s10;s11;s12;s13;s14;s14;s16;s2;s3;s4;s7;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27763.inp" -scrdir="/scratch/" chk=000267646.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 000267646 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 11 14 10 27 12 28 13 29 18 11 15 16 15 19 30 16 17 18 19 11 12 20 21 13 22 14 23 24 25 17 26 18 31 1.4378 1.4414 1.4415 0.9826 1.4324 0.9922 1.4331 0.9803 1.2004 1.4707 1.4009 1.4438 1.3943 1.433 1.0187 1.3327 1.4001 1.462 1.2945 1.5529 1.5447 1.1109 1.119 1.5471 1.1147 1.5354 1.1186 1.1136 1.1056 1.4171 1.0829 1.4712 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 12 13 11 11 15 15 15 19 16 18 2 2 2 11 11 12 1 1 1 6 6 10 3 3 3 10 10 13 4 4 4 12 12 14 1 1 1 13 13 24 6 6 7 6 6 8 8 8 15 5 5 9 7 7 9 1 2 3 4 6 6 6 7 7 7 8 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 16 16 16 17 17 17 18 18 18 19 19 19 14 27 28 29 15 16 16 19 30 30 17 19 11 12 20 12 20 20 6 10 21 10 21 21 10 13 22 13 22 22 12 14 23 14 23 23 13 24 25 24 25 25 7 17 17 8 26 26 15 18 18 9 17 17 9 31 31 113.9542 110.3498 109.7842 110.8579 126.6915 127.7046 105.5828 114.7861 120.8328 124.0957 106.9685 124.9727 105.7459 105.5331 111.527 110.546 111.4323 111.7421 102.9142 107.5697 111.007 112.1378 111.2457 111.5844 110.0093 103.9523 108.1951 114.0125 109.9459 110.4415 108.1433 105.7282 109.8975 114.5624 108.6643 109.7552 114.3192 100.602 108.6373 110.7725 111.1076 110.9614 130.1644 106.7169 123.118 111.1038 120.644 128.2491 109.6274 129.4157 120.9569 119.176 128.8248 111.9988 124.1604 114.1125 121.725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 11 27 27 27 28 28 28 29 29 29 15 15 15 16 16 16 11 11 16 16 11 11 15 15 19 19 30 30 15 15 30 30 17 17 16 16 19 19 18 18 2 2 2 12 12 12 20 20 20 2 2 2 11 11 11 20 20 20 3 3 3 10 10 10 22 22 22 4 4 4 12 12 12 23 23 23 6 6 7 7 8 8 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 11 11 11 14 14 14 10 10 10 12 12 12 13 13 13 11 11 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 16 16 17 17 18 18 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 17 17 17 17 18 18 18 18 6 10 21 13 24 25 11 12 20 10 13 22 12 14 23 1 10 21 1 10 21 7 17 7 17 8 26 8 26 6 17 6 17 9 31 9 31 6 26 15 18 5 17 7 31 1 6 21 1 6 21 1 6 21 3 13 22 3 13 22 3 13 22 4 14 23 4 14 23 4 14 23 1 24 25 1 24 25 1 24 25 8 18 8 18 5 9 5 9 -175.2194 66.217 -56.1225 -54.5928 -173.3138 70.1206 -134.8483 107.9688 -13.5608 -43.99 -166.4502 76.1324 83.7637 -153.0934 -34.7097 169.6271 -75.0557 50.6964 -8.455 106.8622 -127.3857 2.0929 -178.1834 -179.4823 0.2414 178.1464 -1.2651 -0.2571 -179.6686 -179.6031 0.7128 6.2891 -173.395 -0.1722 179.3055 173.7173 -6.805 0.1597 179.515 -0.0014 -179.9199 -178.9727 0.8211 -0.6339 179.9266 -174.108 73.4405 -52.1265 -60.3539 -172.8055 61.6276 64.5432 -47.9083 -173.4752 42.9057 159.2102 -76.1507 -70.9833 45.3212 169.9603 164.2959 -79.3997 45.2395 -155.8463 86.5467 -36.5902 84.3747 -33.2324 -156.3693 -39.9994 -157.6064 79.2567 -82.8126 29.9776 153.7952 36.1609 148.9511 -87.2313 158.709 -88.5008 35.3168 -0.158 179.7685 179.5899 -0.4836 -0.5855 179.6456 179.504 -0.2649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8513 LenP2D= 28250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.47D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00370 0.00570 0.00641 0.00977 0.01126 0.01151 0.01179 0.01194 0.01243 0.01494 0.01581 0.01652 0.01775 0.01860 0.02111 0.02929 0.03295 0.03351 0.04495 0.04710 0.04885 0.05215 0.05440 0.05599 0.05735 0.05934 0.06090 0.06601 0.06854 0.07032 0.07210 0.08388 0.10046 0.11178 0.11749 0.12537 0.15010 0.15796 0.15871 0.15996 0.16015 0.16232 0.16484 0.16634 0.17655 0.20198 0.20680 0.22108 0.22630 0.23878 0.24680 0.25035 0.25056 0.26115 0.27184 0.27709 0.28512 0.31571 0.31716 0.32104 0.32216 0.32464 0.32868 0.33108 0.33472 0.34474 0.35096 0.35679 0.36075 0.37508 0.37684 0.38230 0.39140 0.40017 0.40342 0.40775 0.41902 0.44432 0.44615 0.45623 0.47751 0.48894 0.50870 0.51226 0.56281 0.64658 0.91427 RFO step: Lambda=-2.60786847D-07. 1 2 3 0.00087081 0.00000170 0.00000000 0.00000155 0.00000030 0.00000030 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 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 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 2.74979 2.78921 2.81015 1.86701 2.77134 1.87698 2.77739 1.87051 2.37445 2.77544 2.62749 2.68911 2.61453 2.65610 1.93886 2.52737 2.66543 2.76736 2.48226 2.92577 2.92049 2.08887 2.10537 2.92249 2.10056 2.89530 2.09603 2.07816 2.09328 2.66272 2.04964 2.78267 2.07401 1.95694 1.92594 1.87047 1.91182 2.21869 2.22009 1.83995 2.01409 2.10332 2.14565 1.84445 2.12969 1.86737 1.87615 1.95395 1.93503 1.90118 1.92950 1.84164 1.91329 1.93348 1.96977 1.90876 1.89689 1.91340 1.85691 1.92565 1.94758 1.90297 1.91717 1.91487 1.88358 1.95351 1.93030 1.88688 1.89500 1.95662 1.82616 1.91719 1.92554 1.90765 1.92974 2.26067 1.87452 2.14799 1.95793 2.11263 2.21234 1.90792 2.27390 2.10133 2.10030 2.20331 1.97958 2.19309 1.99995 2.09014 -3.08848 1.06880 -1.02452 -1.05126 -3.13819 1.07330 -2.35305 1.85081 -0.27143 -0.90132 -3.00976 1.19467 1.40706 -2.77171 -0.68756 2.82951 -1.36469 0.74906 -0.19562 1.89337 -2.27607 0.09641 -3.04073 -3.14135 0.00470 3.04388 -0.07375 -0.00144 -3.11908 -3.11564 0.02088 0.23402 -2.91264 -0.00182 3.13768 2.92610 -0.21758 -0.00241 3.11356 0.00539 -3.12679 -3.10479 0.03522 -0.02762 3.11616 -3.03539 1.20061 -0.91986 -0.99454 -3.04172 1.12099 1.13242 -0.91476 -3.03523 0.88685 2.93944 -1.22293 -1.14859 0.90400 3.02481 3.02428 -1.20631 0.91451 -2.98292 1.22440 -0.84815 1.21393 -0.86193 -2.93448 -0.89863 -2.97449 1.23614 -1.17175 0.85599 2.98143 0.92298 2.95071 -1.20703 2.99059 -1.26486 0.86058 -0.00638 3.12689 3.13931 -0.01061 -0.02878 3.11450 3.12311 -0.01679 -0.00006 -0.00002 0.00005 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00003 0.00002 0.00006 0.00004 0.00000 0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00004 0.00006 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00005 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00003 0.00004 0.00003 0.00005 -0.00002 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00005 0.00003 0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 0.00003 0.00000 -0.00005 -0.00002 -0.00002 0.00002 0.00002 0.00003 -0.00003 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00004 -0.00001 0.00000 0.00004 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00007 0.00004 -0.00002 0.00000 0.00000 0.00004 0.00001 0.00003 0.00004 0.00006 -0.00005 0.00001 -0.00005 -0.00001 0.00003 -0.00002 -0.00011 0.00003 -0.00001 0.00005 0.00006 -0.00004 -0.00003 0.00003 0.00004 0.00001 -0.00001 0.00004 -0.00006 -0.00006 0.00004 0.00002 0.00003 0.00001 -0.00001 0.00002 0.00004 -0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00015 0.00023 0.00021 0.00000 -0.00006 -0.00004 0.00016 0.00021 0.00020 0.00025 0.00025 0.00027 -0.00072 -0.00069 -0.00072 0.00009 -0.00006 0.00005 -0.00011 -0.00026 -0.00015 -0.00015 -0.00023 0.00001 -0.00007 -0.00010 0.00023 -0.00026 0.00007 -0.00034 -0.00025 -0.00060 -0.00051 0.00027 0.00005 0.00054 0.00032 0.00048 0.00012 -0.00051 -0.00015 0.00015 -0.00029 0.00001 0.00024 -0.00019 -0.00009 -0.00019 -0.00023 -0.00013 -0.00023 -0.00023 -0.00013 -0.00023 0.00012 0.00008 0.00010 0.00010 0.00006 0.00008 0.00012 0.00008 0.00010 0.00010 0.00013 0.00006 0.00015 0.00017 0.00010 0.00011 0.00014 0.00007 -0.00025 -0.00023 -0.00026 -0.00022 -0.00020 -0.00023 -0.00016 -0.00014 -0.00017 0.00036 0.00004 0.00028 -0.00003 -0.00057 -0.00010 -0.00017 0.00030 -0.00020 -0.00017 0.00017 0.00006 0.00000 0.00009 0.00022 0.00006 0.00007 -0.00002 0.00008 -0.00013 0.00002 0.00008 0.00011 0.00007 0.00008 0.00010 -0.00002 -0.00003 -0.00007 0.00006 0.00017 -0.00002 0.00002 -0.00004 0.00004 0.00008 0.00001 0.00000 0.00002 -0.00010 0.00004 0.00026 0.00003 0.00019 0.00017 -0.00023 0.00013 0.00005 -0.00011 -0.00038 0.00011 -0.00002 0.00000 0.00004 0.00040 -0.00026 -0.00012 0.00017 -0.00023 -0.00032 0.00013 0.00013 -0.00002 0.00003 0.00005 0.00005 -0.00013 0.00019 -0.00044 0.00012 0.00020 -0.00040 0.00034 0.00014 -0.00017 0.00010 -0.00001 0.00008 0.00005 -0.00010 -0.00014 0.00012 -0.00002 -0.00016 -0.00003 0.00019 0.00001 0.00002 -0.00004 0.00000 0.00014 -0.00014 -0.00009 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0.00002 0.00001 0.00003 0.00007 0.00002 0.00001 0.00003 -0.00008 0.00003 0.00025 0.00005 0.00023 0.00024 -0.00019 0.00011 0.00005 -0.00010 -0.00035 0.00012 0.00001 0.00004 0.00010 0.00036 -0.00026 -0.00017 0.00017 -0.00020 -0.00034 0.00003 0.00016 -0.00003 0.00008 0.00011 0.00001 -0.00016 0.00022 -0.00040 0.00014 0.00019 -0.00037 0.00029 0.00007 -0.00013 0.00011 0.00003 0.00010 0.00004 -0.00008 -0.00010 0.00008 -0.00004 -0.00014 -0.00003 0.00017 -0.00001 0.00003 -0.00003 -0.00001 0.00010 -0.00010 -0.00006 0.00003 0.00003 -0.00003 -0.00002 0.00004 -0.00075 -0.00053 -0.00078 0.00066 0.00070 0.00077 -0.00165 -0.00169 -0.00153 0.00017 0.00074 0.00049 0.00498 0.00478 0.00504 -0.00070 -0.00091 -0.00074 -0.00025 -0.00045 -0.00029 0.00022 0.00027 -0.00015 -0.00010 -0.00091 -0.00029 -0.00052 0.00010 -0.00014 -0.00020 0.00150 0.00145 0.00005 0.00059 -0.00170 -0.00116 0.00091 0.00024 -0.00095 -0.00025 0.00042 -0.00032 0.00022 -0.00035 -0.00079 -0.00036 -0.00052 -0.00039 0.00004 -0.00012 -0.00064 -0.00021 -0.00036 0.00178 0.00134 0.00141 0.00153 0.00110 0.00117 0.00157 0.00114 0.00121 -0.00123 -0.00127 -0.00129 -0.00092 -0.00096 -0.00098 -0.00095 -0.00099 -0.00101 0.00047 0.00052 0.00046 0.00012 0.00017 0.00011 0.00020 0.00025 0.00018 0.00065 0.00003 0.00069 0.00008 -0.00137 -0.00059 -0.00061 0.00017 2.74961 2.78908 2.81029 1.86706 2.77133 1.87704 2.77757 1.87055 2.37447 2.77541 2.62757 2.68902 2.61455 2.65619 1.93894 2.52743 2.66550 2.76746 2.48225 2.92576 2.92044 2.08891 2.10552 2.92248 2.10059 2.89531 2.09606 2.07823 2.09329 2.66274 2.04967 2.78259 2.07404 1.95718 1.92599 1.87070 1.91206 2.21849 2.22019 1.83999 2.01398 2.10297 2.14577 1.84445 2.12974 1.86747 1.87651 1.95369 1.93486 1.90134 1.92930 1.84130 1.91332 1.93364 1.96974 1.90884 1.89700 1.91342 1.85675 1.92588 1.94717 1.90311 1.91735 1.91451 1.88387 1.95358 1.93016 1.88699 1.89503 1.95672 1.82620 1.91711 1.92545 1.90774 1.92970 2.26053 1.87448 2.14816 1.95792 2.11265 2.21231 1.90791 2.27400 2.10123 2.10024 2.20333 1.97961 2.19306 1.99994 2.09018 -3.08924 1.06827 -1.02529 -1.05060 -3.13749 1.07407 -2.35470 1.84912 -0.27296 -0.90115 -3.00902 1.19516 1.41204 -2.76693 -0.68253 2.82880 -1.36559 0.74832 -0.19587 1.89292 -2.27636 0.09663 -3.04046 -3.14149 0.00460 3.04297 -0.07404 -0.00197 -3.11898 -3.11578 0.02068 0.23552 -2.91120 -0.00177 3.13828 2.92440 -0.21874 -0.00151 3.11380 0.00444 -3.12704 -3.10437 0.03491 -0.02740 3.11582 -3.03618 1.20025 -0.92037 -0.99493 -3.04169 1.12087 1.13179 -0.91497 -3.03559 0.88862 2.94078 -1.22152 -1.14706 0.90510 3.02598 3.02586 -1.20517 0.91571 -2.98415 1.22314 -0.84944 1.21302 -0.86288 -2.93546 -0.89958 -2.97548 1.23513 -1.17128 0.85650 2.98189 0.92310 2.95088 -1.20692 2.99079 -1.26462 0.86077 -0.00573 3.12692 3.14000 -0.01053 -0.03016 3.11391 3.12250 -0.01662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000021 0.004256 0.000871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.277676e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 11 14 10 27 12 28 13 29 18 11 15 16 15 19 30 16 17 18 19 11 12 20 21 13 22 14 23 24 25 17 26 18 31 1.4551 1.476 1.4871 0.988 1.4665 0.9933 1.4697 0.9898 1.2565 1.4687 1.3904 1.423 1.3835 1.4055 1.026 1.3374 1.4105 1.4644 1.3136 1.5483 1.5455 1.1054 1.1141 1.5465 1.1116 1.5321 1.1092 1.0997 1.1077 1.4091 1.0846 1.4725 1.0975 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 10 12 13 11 11 15 15 15 19 16 18 2 2 2 11 11 12 1 1 1 6 6 10 3 3 3 10 10 13 4 4 4 12 12 14 1 1 1 13 13 24 6 6 7 6 6 8 8 8 15 5 5 9 7 7 9 1 2 3 4 6 6 6 7 7 7 8 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 16 16 16 17 17 17 18 18 18 19 19 19 14 27 28 29 15 16 16 19 30 30 17 19 11 12 20 12 20 20 6 10 21 10 21 21 10 13 22 13 22 22 12 14 23 14 23 23 13 24 25 24 25 25 7 17 17 8 26 26 15 18 18 9 17 17 9 31 31 112.1242 110.348 107.1702 109.5389 127.1214 127.2015 105.4211 115.3986 120.5113 122.9365 105.679 122.0223 106.9921 107.4957 111.9529 110.8693 108.9294 110.552 105.5185 109.6236 110.7805 112.8594 109.3638 108.6839 109.63 106.3931 110.3318 111.5878 109.0321 109.8456 109.7141 107.9212 111.9276 110.5979 108.1102 108.5757 112.1063 104.6313 109.8469 110.3255 109.3005 110.5661 129.5268 107.4018 123.0709 112.1813 121.0447 126.7577 109.3155 130.2849 120.3975 120.3381 126.2401 113.4217 125.6549 114.5889 119.7561 -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 = -0.0001|-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 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 14 14 14 11 11 11 27 27 27 28 28 28 29 29 29 15 15 15 16 16 16 11 11 16 16 11 11 15 15 19 19 30 30 15 15 30 30 17 17 16 16 19 19 18 18 2 2 2 12 12 12 20 20 20 2 2 2 11 11 11 20 20 20 3 3 3 10 10 10 22 22 22 4 4 4 12 12 12 23 23 23 6 6 7 7 8 8 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 11 11 11 14 14 14 10 10 10 12 12 12 13 13 13 11 11 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 16 16 17 17 18 18 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 17 17 17 17 18 18 18 6 10 21 13 24 25 11 12 20 10 13 22 12 14 23 1 10 21 1 10 21 7 17 7 17 8 26 8 26 6 17 6 17 9 31 9 31 6 26 15 18 5 17 7 31 1 6 21 1 6 21 1 6 21 3 13 22 3 13 22 3 13 22 4 14 23 4 14 23 4 14 23 1 24 25 1 24 25 1 24 25 8 18 8 18 5 9 5 -176.9571 61.2377 -58.7005 -60.2326 -179.8049 61.4955 -134.8199 106.0437 -15.5516 -51.642 -172.4465 68.4498 80.6186 -158.8073 -39.3945 162.1187 -78.1907 42.9177 -11.2082 108.4824 -130.4092 5.5238 -174.2211 -179.986 0.2692 174.4017 -4.2255 -0.0827 -178.7099 -178.5131 1.1964 13.4083 -166.8822 -0.1042 179.7761 167.6534 -12.4663 -0.1384 178.3936 0.3088 -179.1517 -177.8912 2.0182 -1.5824 178.543 -173.915 68.7901 -52.7038 -56.983 -174.278 64.2281 64.883 -52.4119 -173.9058 50.8126 168.4175 -70.0689 -65.8096 51.7954 173.3089 173.2787 -69.1163 52.3973 -170.9088 70.1532 -48.5953 69.5532 -49.3848 -168.1332 -51.4878 -170.4258 70.8258 -67.1362 49.0445 170.8234 52.8827 169.0634 -69.1577 171.3481 -72.4712 49.3078 -0.3655 179.1574 179.8694 -0.6078 -1.6492 178.4477 178.9411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 256.13079999999985 AuxInfo=1/0/N:14,19,16,13,17,12,10,15,18,11,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,18.1/rA:31OOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s4s12;s1s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s10;s11;s12;s13;s14;s14;s16;s2;s3;s4;s7;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.638968 0.000000 3.636449 2.619619 0.000000 3.084214 4.511231 3.565308 0.000000 6.831631 6.544054 8.721982 9.351497 0.000000 2.274958 2.990758 4.418975 4.873767 4.673572 0.000000 4.508475 2.879986 4.933229 6.704876 4.132854 2.535010 0.000000 4.004147 5.004614 6.697970 6.572926 3.116178 2.290491 3.633315 0.000000 6.383555 5.111321 7.335309 8.766119 2.299874 4.134130 2.410932 3.794029 0.000000 2.413815 1.441476 2.439677 3.216080 6.770491 2.509117 3.593589 4.600940 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6.788042 2.436130 2.256215 2.455039 1.410487 2.455031 4.512286 3.686816 5.983537 6.534567 5.889728 1.409053 2.190387 0.000000 5.919977 5.399050 7.524772 8.194879 1.256504 3.653511 2.911247 2.616046 1.464422 5.733866 5.016061 7.215962 7.902479 7.291636 2.500699 3.637695 1.472523 0.000000 5.837871 4.106758 6.216122 7.909017 3.556048 3.705293 1.405547 4.147163 1.313554 4.968755 4.542209 6.267284 7.297288 6.917430 2.357526 4.526747 2.756845 2.431035 0.000000 2.737480 2.159226 3.421305 2.832467 6.797988 2.708497 4.105744 4.453897 6.058037 1.105381 2.174700 2.193112 2.888017 3.353703 3.588783 3.436710 4.529983 5.780464 5.368409 0.000000 2.123439 2.606108 2.688648 4.320562 6.377081 2.117404 3.012753 4.302579 5.242395 2.177955 1.114115 2.811474 3.321136 2.695349 2.791886 3.349015 4.042257 5.216293 4.367054 3.086466 0.000000 3.889073 2.765075 2.125819 2.657193 8.979203 4.673856 5.537998 6.755937 7.817106 2.178169 3.502254 1.111570 2.189631 3.489002 5.473498 5.649189 6.674475 7.849567 6.835818 2.473815 3.838129 0.000000 3.431655 4.579800 2.538261 2.146604 9.984198 5.298456 6.739751 7.333832 9.052390 3.491824 3.893569 2.165266 1.109171 2.158790 6.421957 6.034756 7.549711 8.895058 8.138116 3.911573 4.045176 2.574360 0.000000 2.051322 5.243130 4.006577 2.593876 8.857611 4.378384 6.450826 5.924826 8.435700 3.874464 3.334091 3.483296 2.174233 1.099714 5.701876 4.613723 6.499698 7.937635 7.807690 4.116967 3.673010 4.318761 2.580133 0.000000 2.125026 4.368878 2.713607 3.385259 8.524340 4.006268 5.501295 5.955990 7.670649 3.339101 2.706021 2.841945 2.167104 1.107715 5.089782 4.730252 6.145957 7.463293 6.853694 4.044442 2.492389 3.872242 2.415515 1.814458 0.000000 2.464761 4.829422 5.751549 4.547307 5.295355 2.189363 4.593762 2.168250 5.659783 3.843203 2.881458 4.913661 4.689455 3.857578 3.268463 1.084625 3.250296 4.669226 5.592055 3.561374 3.740879 5.674303 5.723336 4.015662 4.528070 0.000000 4.404890 0.987980 3.535920 4.763737 6.641586 3.501103 3.273128 5.250040 5.248959 2.051635 3.193187 3.008886 4.395948 4.943450 3.552625 4.635825 4.688226 5.509233 4.296745 2.261452 3.532519 3.005130 5.169442 5.923834 5.231358 5.194569 0.000000 4.105086 2.272224 0.993255 4.442917 8.435457 4.413966 4.424822 6.683014 6.826748 2.549218 3.225672 1.999324 3.273625 3.810183 4.826639 5.737015 6.221650 7.197145 5.644394 3.547121 2.814154 2.421887 3.491626 4.876293 3.531726 6.068308 3.017683 0.000000 3.927225 4.884496 4.024862 0.989832 9.956529 5.515640 7.238391 7.193482 9.343683 3.652530 4.448553 2.817942 2.028048 3.270190 6.701805 5.936708 7.615603 8.989058 8.592740 3.379401 5.099897 2.629436 2.313338 3.413177 4.114202 5.476897 5.088914 4.727997 0.000000 4.406453 2.149390 4.094729 6.150612 5.175486 2.804954 1.025998 4.393089 3.335274 3.123967 2.967920 4.235964 5.385082 5.212101 2.099590 4.109961 3.369763 3.923246 2.143919 3.789927 2.678081 4.814960 6.141713 6.217696 5.110286 4.989714 2.641527 3.506369 6.764810 0.000000 6.590073 4.410614 6.424176 8.523911 4.448400 4.600313 2.112792 5.238778 2.088297 5.493770 5.223493 6.654265 7.810582 7.532402 3.329096 5.549247 3.853506 3.428801 1.097520 5.992171 4.899616 7.152313 8.564840 8.486680 7.367303 6.596037 4.572019 5.725735 9.143479 2.432289 0.000000 0.8905164 0.2178184 0.1879330 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8523 LenP2D= 28263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.51D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -981.779469658157 -980.928652323991 0.850817334166 -981.706992190114 -0.778339866123 -982.090956742519 -0.383964552405 -982.118625266321 -0.027668523802 -982.129517604916 -0.010892338595 -982.133602978634 -0.004085373718 -982.134136423198 -0.000533444564 -982.134183752379 -0.000047329181 -982.134189853912 -0.000006101533 -982.134392924782 -0.000203070869 -982.134391570524 0.000001354258 -982.134393552987 -0.000001982463 -982.134393550015 0.000000002972 -982.134393587805 -0.000000037790 -982.134393589862 -0.000000002056 -982.134393589997 -0.000000000136 -982.134393590063 -0.000000000065 -982.134393590051 0.000000000012 -982.134393590 19 9.784037066511e+02 -5.312998925717e+03 1.845220665699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.93996583e+00 -2.42076298e+00 5.87005870e-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 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010519492 0.007334988 0.003124947 -0.015053370 -0.022527597 0.007288738 -0.001225362 -0.017821509 -0.018215151 0.004042360 0.022490662 0.016941430 -0.066519607 0.049205321 0.010047294 -0.011333843 -0.005183311 0.000421069 -0.012613969 0.008880386 -0.001021081 0.000014824 0.007585033 0.000815137 -0.012207050 -0.005603558 0.000874290 0.006661595 0.007966938 -0.008006502 -0.001679292 0.011897205 0.008441991 0.008059149 0.004962814 -0.000754613 0.006108065 -0.001453732 -0.002524459 0.007821230 0.006077072 -0.010240601 0.000579061 0.001490238 0.000611035 0.002201681 -0.015228011 -0.001097735 0.003839821 -0.004580219 -0.000901610 0.063616457 -0.043155440 -0.009227878 0.023962238 -0.001135671 -0.003308229 0.001018631 0.002484345 -0.007097596 -0.001184722 -0.001081691 0.005276256 -0.001358700 0.006533473 0.000874868 -0.008450854 -0.001430128 -0.000525955 0.007016312 -0.011169840 -0.001750716 0.003020518 -0.001686566 -0.001722833 -0.000214290 0.000956527 -0.000305737 -0.002523870 -0.003385827 0.003457327 -0.000849687 0.001114110 0.001937806 0.004809460 -0.002288891 0.004548653 0.002887821 -0.003717532 0.001625112 0.000074884 0.002470412 0.000414743 0.066519607 0.013951935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -982.151869077320 -982.151880858597 -0.000011781277 -982.151880579791 0.000000278807 -982.151880990123 -0.000000410332 -982.151881028822 -0.000000038699 -982.151881041687 -0.000000012865 -982.151881042119 -0.000000000431 -982.151881042112 0.000000000006 -982.151881042126 -0.000000000014 -982.151881042 9 9.779382267319e+02 -5.306099767870e+03 1.841999381996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.836061 -18.811822 -18.801196 -18.800397 -18.717784 -14.086532 -14.075965 -14.000863 -13.993769 -10.038948 -10.009301 -10.000970 -10.000263 -9.997007 -9.991265 -9.987116 -9.980136 -9.966938 -9.935827 -1.011102 -0.993126 -0.975345 -0.964082 -0.962433 -0.927700 -0.913179 -0.839837 -0.816149 -0.755079 -0.736363 -0.708677 -0.649659 -0.634921 -0.609472 -0.600058 -0.574531 -0.557633 -0.541888 -0.527065 -0.513496 -0.501286 -0.494109 -0.481379 -0.462630 -0.459911 -0.447730 -0.431656 -0.428889 -0.415782 -0.411619 -0.399960 -0.396689 -0.384459 -0.362477 -0.353651 -0.337036 -0.333826 -0.331072 -0.329641 -0.313726 -0.301060 -0.272842 -0.265945 -0.261336 -0.255260 -0.241638 -0.224005 -0.215408 -0.197996 -0.180922 -0.065709 -0.042947 -0.036566 -0.017862 -0.001509 0.004368 0.039662 0.043038 0.054084 0.059256 0.079354 0.081935 0.090733 0.094359 0.097532 0.102245 0.110127 0.114283 0.122794 0.133431 0.142262 0.147071 0.159224 0.162423 0.168309 0.175978 0.186614 0.192741 0.200446 0.218431 0.220440 0.231979 0.238729 0.240833 0.258290 0.263551 0.276420 0.286265 0.289872 0.295425 0.302540 0.311463 0.321960 0.323587 0.329417 0.341000 0.345176 0.350798 0.359674 0.369170 0.377235 0.381397 0.390484 0.409544 0.412439 0.424799 0.435045 0.442880 0.456452 0.465334 0.479793 0.503589 0.508171 0.515285 0.524891 0.545695 0.558851 0.568251 0.595134 0.611631 0.616108 0.625454 0.631250 0.658864 0.664401 0.686739 0.704279 0.707541 0.738328 0.748589 0.766125 0.770957 0.792207 0.795628 0.805473 0.813148 0.825352 0.835481 0.840910 0.858017 0.862600 0.883569 0.887390 0.895380 0.913565 0.926762 0.929684 0.949143 0.968641 0.972004 1.004786 1.009093 1.043739 1.053000 1.062081 1.076911 1.116834 1.124079 1.147023 1.162371 1.180130 1.207343 1.211880 1.229378 1.287064 1.348597 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17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13239 0.85931 0.94524 0.93151 1.00081 1.08409 1.32680 0.21685 0.32171 0.44224 1.13230 0.85955 0.93535 0.92402 1.25860 1.10837 1.08147 0.49879 0.38740 0.31988 1.13234 0.85948 0.94263 0.92521 1.24788 1.04354 1.14925 0.45361 0.28013 0.41576 1.13236 0.85945 0.94552 0.92457 1.18736 1.16318 1.08423 0.38748 0.43440 0.31627 1.13255 0.85913 0.97926 0.85760 1.13451 1.24149 0.98871 0.28140 0.37411 0.35501 1.15920 0.83096 0.82809 0.71542 0.96286 0.98379 1.14455 0.08210 0.09975 0.41574 1.15912 0.83113 0.82896 0.71737 1.00557 0.97312 1.15322 0.12874 0.10848 0.45440 1.15988 0.83018 0.89581 0.78032 0.97002 1.05863 0.86002 -0.01248 0.20767 0.27903 1.15982 0.83029 0.89314 0.73158 1.10502 0.95535 0.85050 0.19642 -0.00668 0.29325 1.17446 0.81401 0.74527 0.56065 0.85426 0.76103 0.92800 0.06111 0.05139 0.21355 1.17443 0.81408 0.74859 0.55773 0.76687 0.82825 0.93820 -0.01151 0.04530 0.11768 1.17447 0.81400 0.74326 0.56578 0.89371 0.80997 0.83975 0.06884 0.09481 0.13373 1.17443 0.81408 0.74300 0.57050 0.93822 0.81123 0.80212 0.19155 0.04840 0.01829 1.17439 0.81409 0.74727 0.62635 0.71225 0.97027 0.91462 0.05542 0.18957 0.12554 1.17423 0.81415 0.76257 0.20306 0.87633 0.85522 0.87539 -0.03723 -0.03382 0.20455 1.17443 0.81417 0.78108 0.44762 0.90347 0.83251 0.82578 0.11210 0.11463 0.21568 1.17427 0.81401 0.75486 0.42701 0.91688 0.83543 0.86582 -0.03600 0.12716 0.24457 1.17452 0.81404 0.78834 0.28021 0.89595 0.84401 0.75339 0.14884 0.08736 0.18137 1.17445 0.81428 0.78052 0.42575 0.81646 0.96828 0.77723 0.16087 0.12448 0.20655 0.50933 0.21118 0.50931 0.24466 0.51621 0.24915 0.51157 0.24903 0.51077 0.23628 0.50975 0.26876 0.50697 0.19593 0.47911 0.13975 0.47790 0.15634 0.48784 0.16193 0.47741 0.17203 0.51232 0.25098 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 O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.260929 -0.505741 -0.449818 -0.434830 -0.203766 -0.222456 -0.360117 -0.029077 -0.008687 -0.163748 0.020390 -0.138311 -0.111831 -0.329768 0.305552 -0.221467 -0.124000 0.031958 -0.248854 0.279488 0.246032 0.234643 0.239396 0.252957 0.221490 0.297099 0.381144 0.365767 0.350229 0.350553 0.236702 0.00000 5.44747447e+00 -2.56566599e+00 8.01883563e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.8461 -6.5213 2.0382 15.4401 -144.5475 -111.1491 -101.1934 10.8961 8.5934 -6.1185 -25.5842 7.8143 17.7699 10.8961 8.5934 -6.1185 353.4255 -40.7604 24.2639 -0.1750 -16.8529 22.4506 13.5294 -4.4883 4.2412 -12.5740 -6296.0491 -1142.6926 -314.1590 169.6280 202.9748 57.0888 16.7014 19.3230 10.7462 -1281.2201 -880.2853 -254.8352 -45.2820 7.0057 0.4303 0 -982.151881 5.228E-9 4.01E-5 -19.0211909,5.8097103,13.2114806,8.1010081,6.3890138,-4.5489765 C01 [X(C10H12N4O5)] 5.4474745 -2.565666 0.8018836 @ -0.000045647 -0.000030859 0.000041778 -0.000043367 -0.000018655 0.000052509 0.000025095 0.000041888 0.000006055 -0.000034825 -0.000078488 0.000079519 -0.000027306 0.000005500 0.000038987 0.000047083 0.000058686 0.000033932 -0.000009006 -0.000033046 -0.000070928 -0.000011925 0.000025196 -0.000115961 -0.000052519 0.000007711 0.000022511 0.000020161 0.000078058 -0.000049313 0.000027643 -0.000020082 -0.000049113 -0.000003052 -0.000010740 0.000069583 -0.000010746 0.000013671 -0.000089218 -0.000030294 0.000017940 0.000008032 -0.000023776 -0.000023740 -0.000040251 0.000040536 -0.000018170 0.000026410 -0.000047373 -0.000032825 0.000150859 0.000055255 0.000000953 -0.000107924 0.000022719 -0.000041652 0.000016591 0.000002185 -0.000012767 0.000016092 -0.000000332 -0.000029140 -0.000029432 0.000012490 0.000010184 0.000006898 0.000017617 -0.000000709 0.000035136 0.000006402 0.000013850 -0.000012485 -0.000002493 0.000002995 -0.000012406 -0.000001883 0.000014382 0.000004795 0.000023615 -0.000011431 0.000022026 -0.000027044 -0.000002160 -0.000025552 0.000027967 0.000068583 -0.000021650 0.000037130 0.000014067 -0.000002006 0.000005688 -0.000009199 -0.000005474 256.13079999999985 AuxInfo=1/0/N:14,19,16,13,17,12,10,15,18,11,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,18.1/rA:31OOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s4s12;s1s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s10;s11;s12;s13;s14;s14;s16;s2;s3;s4;s7;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000267646 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H12N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.13079999999985 0 1 AuxInfo=1/0/N:14,19,16,13,17,12,10,15,18,11,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,18.1/rA:31OOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s4s12;s1s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s10;s11;s12;s13;s14;s14;s16;s2;s3;s4;s7;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28386.inp" -scrdir="/scratch/" chk=000267646-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 000267646 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000244 0.000062 0.031739 0.008982 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.775899e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1504.0102673425 214 504 214 70 70 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 31 31 31 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 0 256.13079999999985 AuxInfo=1/0/N:14,19,16,13,17,12,10,15,18,11,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,18.1/rA:31OOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s4s12;s1s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s10;s11;s12;s13;s14;s14;s16;s2;s3;s4;s7;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.726386 0.000000 3.555753 2.760427 0.000000 2.964841 4.447450 3.710907 0.000000 6.881336 6.593551 8.734798 9.150394 0.000000 2.327669 2.996859 4.385251 4.659598 4.692170 0.000000 4.504585 2.894053 4.904452 6.542391 4.165793 2.509193 0.000000 4.050755 5.017794 6.672392 6.317927 3.128106 2.291449 3.622495 0.000000 6.415623 5.143465 7.322472 8.611046 2.362661 4.145772 2.419373 3.828178 0.000000 2.455138 1.487065 2.462103 3.067101 6.858150 2.514131 3.614694 4.637287 5.827982 0.000000 1.455127 2.440107 3.011576 3.615683 6.115756 1.468697 3.160861 3.703460 5.271218 1.548251 0.000000 2.915831 2.445737 1.466529 2.466835 8.359089 3.864126 4.902378 6.039706 7.232869 1.545456 2.547606 0.000000 2.495594 3.825809 2.413004 1.469731 8.964879 4.289469 5.894374 6.280347 8.139253 2.557124 2.948746 1.546513 0.000000 1.475986 4.208255 2.985511 2.427617 8.302391 3.676363 5.534680 5.525239 7.647389 2.912583 2.431806 2.531065 1.532125 0.000000 3.664440 3.174736 5.059418 5.909394 3.679952 1.390406 1.383547 2.299931 2.770660 3.328798 2.560297 4.754790 5.460173 4.928812 0.000000 2.742713 4.283714 5.590276 5.032175 4.371459 1.423016 3.601043 1.337429 4.578472 3.596294 2.590239 4.883052 4.983241 4.218190 2.238404 0.000000 4.485509 4.469562 6.409408 6.788041 2.436131 2.256215 2.455038 1.410488 2.455030 4.512285 3.686815 5.983536 6.534567 5.889728 1.409051 2.190387 0.000000 5.919977 5.399050 7.524772 8.194878 1.256505 3.653510 2.911246 2.616045 1.464423 5.733865 5.016061 7.215962 7.902479 7.291636 2.500698 3.637694 1.472523 0.000000 5.837871 4.106757 6.216122 7.909017 3.556048 3.705293 1.405547 4.147163 1.313555 4.968755 4.542208 6.267285 7.297288 6.917430 2.357526 4.526747 2.756845 2.431035 0.000000 2.737480 2.159226 3.421305 2.832467 6.797989 2.708497 4.105743 4.453897 6.058037 1.105381 2.174700 2.193112 2.888017 3.353703 3.588783 3.436710 4.529982 5.780463 5.368409 0.000000 2.123439 2.606107 2.688648 4.320561 6.377081 2.117404 3.012752 4.302579 5.242395 2.177954 1.114114 2.811474 3.321136 2.695350 2.791886 3.349015 4.042256 5.216292 4.367053 3.086466 0.000000 3.889073 2.765076 2.125819 2.657193 8.979203 4.673856 5.537998 6.755937 7.817107 2.178169 3.502254 1.111570 2.189631 3.489002 5.473499 5.649190 6.674475 7.849567 6.835818 2.473815 3.838129 0.000000 3.431656 4.579800 2.538261 2.146603 9.984199 5.298457 6.739751 7.333833 9.052390 3.491825 3.893570 2.165267 1.109171 2.158790 6.421958 6.034756 7.549711 8.895058 8.138117 3.911573 4.045176 2.574359 0.000000 2.051322 5.243130 4.006577 2.593875 8.857611 4.378384 6.450826 5.924827 8.435700 3.874464 3.334092 3.483296 2.174233 1.099714 5.701876 4.613723 6.499698 7.937635 7.807690 4.116967 3.673010 4.318760 2.580133 0.000000 2.125027 4.368878 2.713607 3.385259 8.524341 4.006269 5.501296 5.955991 7.670650 3.339102 2.706022 2.841945 2.167104 1.107715 5.089783 4.730253 6.145957 7.463292 6.853695 4.044442 2.492389 3.872242 2.415515 1.814459 0.000000 2.464761 4.829422 5.751549 4.547306 5.295355 2.189363 4.593762 2.168250 5.659783 3.843203 2.881459 4.913661 4.689456 3.857578 3.268463 1.084625 3.250297 4.669225 5.592056 3.561374 3.740879 5.674303 5.723337 4.015662 4.528071 0.000000 4.404890 0.987980 3.535920 4.763736 6.641587 3.501103 3.273128 5.250040 5.248960 2.051634 3.193187 3.008886 4.395948 4.943450 3.552625 4.635825 4.688226 5.509233 4.296746 2.261452 3.532519 3.005130 5.169441 5.923834 5.231358 5.194569 0.000000 4.105087 2.272224 0.993255 4.442917 8.435458 4.413966 4.424822 6.683015 6.826749 2.549219 3.225672 1.999324 3.273625 3.810184 4.826639 5.737016 6.221649 7.197145 5.644394 3.547121 2.814155 2.421887 3.491626 4.876293 3.531726 6.068308 3.017683 0.000000 3.927226 4.884496 4.024862 0.989833 9.956529 5.515640 7.238391 7.193482 9.343684 3.652530 4.448553 2.817942 2.028048 3.270190 6.701805 5.936708 7.615602 8.989058 8.592740 3.379401 5.099896 2.629436 2.313338 3.413177 4.114203 5.476897 5.088913 4.727997 0.000000 4.406453 2.149390 4.094730 6.150611 5.175486 2.804954 1.025998 4.393089 3.335274 3.123967 2.967919 4.235964 5.385082 5.212102 2.099590 4.109961 3.369762 3.923246 2.143918 3.789926 2.678081 4.814961 6.141714 6.217696 5.110286 4.989714 2.641527 3.506369 6.764810 0.000000 6.590072 4.410613 6.424175 8.523910 4.448401 4.600313 2.112793 5.238778 2.088297 5.493769 5.223492 6.654264 7.810582 7.532402 3.329096 5.549247 3.853506 3.428801 1.097520 5.992171 4.899616 7.152313 8.564840 8.486680 7.367303 6.596037 4.572019 5.725734 9.143478 2.432288 0.000000 C10H12N4O5 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 0 256.13079999999985 AuxInfo=1/0/N:14,19,16,13,17,12,10,15,18,11,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,18.1/rA:31OOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s4s12;s1s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s10;s11;s12;s13;s14;s14;s16;s2;s3;s4;s7;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8905165 0.2178184 0.1879330 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= 9591 NPrTT= 49890 LenC2= 8523 LenP2D= 28263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.51D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -981.799916865343 -980.901441685854 0.898475179490 -981.723144665348 -0.821702979494 -982.112036849980 -0.388892184632 -982.135775461057 -0.023738611077 -982.146567033370 -0.010791572314 -982.151347015983 -0.004779982613 -982.151839141789 -0.000492125806 -982.151877319059 -0.000038177270 -982.151886767365 -0.000009448306 -982.151877963359 0.000008804006 -982.151877687343 0.000000276015 -982.151878438445 -0.000000751102 -982.151878522382 -0.000000083937 -982.151878611726 -0.000000089343 -982.151878618513 -0.000000006788 -982.151878619229 -0.000000000715 -982.151878619245 -0.000000000017 -982.151878619242 0.000000000003 -982.151878619 19 9.779381954952e+02 -5.306099664488e+03 1.841999323031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604913. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.05D-14 1.04D-09 XBig12= 4.11D+02 1.39D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.05D-14 1.04D-09 XBig12= 2.69D+02 3.53D+00. 93 vectors produced by pass 2 Test12= 1.05D-14 1.04D-09 XBig12= 1.05D+00 7.93D-02. 93 vectors produced by pass 3 Test12= 1.05D-14 1.04D-09 XBig12= 8.95D-04 3.00D-03. 79 vectors produced by pass 4 Test12= 1.05D-14 1.04D-09 XBig12= 1.56D-07 3.68D-05. 14 vectors produced by pass 5 Test12= 1.05D-14 1.04D-09 XBig12= 1.80D-11 4.15D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.04D-09 XBig12= 3.34D-15 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 467 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.228 3.482 148.458 5.863 -6.298 92.770 380.721 -26.078 298.741 25.316 -28.693 155.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2297.400S Fri Mar 2 08:51:26 2018 -18.83607 -18.81183 -18.80119 -18.80040 -18.71778 -14.08652 -14.07597 -14.00086 -13.99377 -10.03896 -10.00931 -10.00096 -10.00025 -9.99700 -9.99127 -9.98712 -9.98014 -9.96694 -9.93582 -1.01111 -0.99313 -0.97534 -0.96408 -0.96243 -0.92770 -0.91318 -0.83984 -0.81615 -0.75507 -0.73636 -0.70868 -0.64966 -0.63492 -0.60947 -0.60006 -0.57453 -0.55763 -0.54189 -0.52707 -0.51349 -0.50129 -0.49411 -0.48138 -0.46263 -0.45991 -0.44773 -0.43165 -0.42889 -0.41578 -0.41162 -0.39996 -0.39669 -0.38446 -0.36248 -0.35365 -0.33704 -0.33383 -0.33107 -0.32964 -0.31373 -0.30106 -0.27284 -0.26594 -0.26134 -0.25526 -0.24164 -0.22400 -0.21541 -0.19799 -0.18092 -0.06571 -0.04295 -0.03657 -0.01786 -0.00151 0.00437 0.03966 0.04303 0.05408 0.05926 0.07935 0.08194 0.09074 0.09436 0.09753 0.10225 0.11012 0.11428 0.12279 0.13343 0.14226 0.14707 0.15922 0.16243 0.16831 0.17598 0.18662 0.19274 0.20045 0.21843 0.22039 0.23198 0.23875 0.24084 0.25829 0.26354 0.27642 0.28626 0.28986 0.29543 0.30255 0.31145 0.32195 0.32360 0.32941 0.34100 0.34519 0.35080 0.35968 0.36916 0.37723 0.38141 0.39048 0.40956 0.41245 0.42481 0.43506 0.44288 0.45645 0.46533 0.47980 0.50358 0.50817 0.51528 0.52488 0.54570 0.55885 0.56827 0.59515 0.61163 0.61611 0.62544 0.63125 0.65886 0.66442 0.68674 0.70428 0.70758 0.73832 0.74859 0.76613 0.77095 0.79221 0.79564 0.80547 0.81315 0.82535 0.83548 0.84091 0.85802 0.86259 0.88355 0.88741 0.89538 0.91355 0.92678 0.92969 0.94915 0.96863 0.97199 1.00479 1.00909 1.04374 1.05300 1.06208 1.07692 1.11684 1.12409 1.14704 1.16237 1.18013 1.20736 1.21188 1.22940 1.28708 1.34859 1.36545 1.40143 1.47145 1.51129 1.64534 1.65046 1.68855 1.73190 1.84772 22.32954 22.38751 22.43334 22.48607 22.49703 22.52008 22.55887 22.58430 22.59475 22.68924 31.44487 31.49097 31.50473 31.55264 41.44493 41.46875 41.47135 41.54159 41.58413 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 O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.260912 -0.505722 -0.449876 -0.434852 -0.203766 -0.222443 -0.360032 -0.029101 -0.008635 -0.163945 0.020225 -0.138050 -0.111721 -0.329871 0.305557 -0.221488 -0.123956 0.031936 -0.248914 0.279516 0.246111 0.234612 0.239348 0.252985 0.221503 0.297095 0.381146 0.365783 0.350229 0.350540 0.236698 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 O O O O O N N N N C C C C C C C C C C -0.260912 -0.124576 -0.084094 -0.084623 -0.203766 -0.222443 -0.009493 -0.029101 -0.008635 0.115571 0.266337 0.096562 0.127627 0.144617 0.305557 0.075607 -0.123956 0.031936 -0.012216 0.00000 -5.43934922e+00 2.64715349e+00 5.54946451e-01 2.05227841e+02 3.48225773e+00 1.48458191e+02 5.86345237e+00 -6.29828894e+00 9.27703768e+01 -10.6670 -4.9008 -1.6639 -0.0010 -0.0008 -0.0007 36.2643 38.6509 62.0119 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.2185 38.6320 62.0009 100.8075 110.5541 127.7767 183.6530 202.6131 211.5233 221.0610 231.8476 245.9969 264.8704 266.9329 287.9545 335.2587 368.8537 407.0543 441.8506 475.0964 484.3695 488.9376 498.3390 505.2316 571.4220 584.5419 625.1662 628.2187 651.6804 661.1179 686.2998 718.1291 772.3915 802.9626 817.0784 839.3648 866.6158 878.1774 888.1357 911.6919 928.4106 937.2528 971.5867 999.1577 1022.3828 1029.5274 1057.9773 1068.2071 1085.6540 1115.4363 1148.1946 1173.2020 1190.7626 1199.0485 1206.9726 1247.7561 1258.7990 1271.2319 1294.0259 1308.3722 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0.3682 0.4922 0.7374 0.8621 0.3610 0.4797 0.2435 1.2451 1.4779 1.1234 1.0054 0.5205 0.7979 1.4241 1.7200 1.6320 0.6273 1.4216 1.4834 3.0959 1.4690 0.6837 1.9235 1.8322 2.6949 2.7989 2.3137 2.3624 1.6452 1.6054 2.2014 2.4862 1.8224 2.0722 0.9545 0.9713 1.6174 1.0958 1.0816 1.5633 2.0776 1.3272 1.2760 1.7555 2.0929 1.4585 2.9744 1.5862 1.7342 1.5254 1.7636 1.8765 4.6609 1.3318 6.1480 8.2169 10.5839 19.7601 5.5101 5.5854 5.6804 5.7371 5.9833 6.2601 6.3161 6.9455 7.6828 7.8345 8.0351 8.1937 4.5752 1.8200 3.0103 8.8168 5.1104 5.3670 1.2505 23.8250 12.6731 134.8283 27.7022 26.6664 2.1717 32.9083 3.4012 7.3539 21.7265 12.0998 15.1398 6.6218 1.8038 99.0787 24.3027 170.1913 4.2446 5.0418 14.2757 36.5666 84.7046 25.3120 12.6727 17.7449 15.3733 10.2349 20.8233 11.5638 12.1549 20.9180 11.1999 21.3503 12.6592 29.0760 39.9638 142.8149 66.2941 8.8021 37.3258 104.8197 45.6880 5.6145 6.6604 8.4004 36.8302 110.4519 38.3600 5.1151 1.6759 3.8809 9.8262 18.7081 54.7575 18.7038 35.5438 18.7987 22.9637 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