Gaussian 09 GINC-KIMIK2024 CBGUSER 000257904 EM64L-G09RevD.01 22-Feb-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 368.17119999999977 0 1 AuxInfo=1/0/N:24,22,23,18,19,27,15,20,14,26,25,16,17,21,13,12,10,11,1,7,9,6,8,2,4,3,5/E:(2,3)(4,5)(10,11)(12,13)(15,16)(17,18)(20,21,22,23)(24,25,26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1/rA:35O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s8;s7s9;;;s10s15;s11s15;s14s16;s14s17;;s1s14s20;s20;s20;s15;s12s23;s13s22;s25s26;s18;s19;s22;s23;s24;s24;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23556.inp" -scrdir="/scratch/" chk=000257904.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 000257904 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 16 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 15 15 15 16 17 18 19 20 20 20 22 22 23 23 24 24 24 25 26 27 21 10 11 10 11 12 13 12 13 16 17 25 26 18 19 21 16 17 24 18 19 28 29 21 22 23 26 30 25 31 32 33 34 27 27 35 1.2076 1.2182 1.2202 1.2159 1.2145 1.2159 1.2172 1.2153 1.2145 1.4848 1.4846 1.4886 1.4879 1.4016 1.3953 1.4947 1.4219 1.4176 1.4736 1.402 1.4055 1.1056 1.1023 1.5013 1.3987 1.4028 1.4042 1.1003 1.403 1.1028 1.1115 1.1051 1.1073 1.4015 1.4006 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 3 3 5 6 6 8 7 7 9 18 18 19 16 16 17 10 10 15 11 11 15 14 14 16 14 14 17 21 21 22 1 1 14 20 20 26 20 20 25 15 15 15 32 32 33 12 12 23 13 13 22 25 25 26 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 4 16 16 5 17 17 8 25 25 9 26 26 19 21 21 17 24 24 15 18 18 15 19 19 16 28 28 17 29 29 22 23 23 14 20 20 26 30 30 25 31 31 32 33 34 33 34 34 23 27 27 22 27 27 26 35 35 125.1846 116.2621 118.5529 125.085 115.8479 119.0598 126.2477 116.8107 116.9413 126.2245 116.6433 117.1321 119.3179 118.5995 122.0223 116.409 120.6172 122.9703 121.994 116.1069 121.8984 123.0097 115.2959 121.6942 120.1704 119.9305 119.8991 120.4708 120.5493 118.9792 121.1507 118.4858 120.2909 121.7694 121.2906 116.9399 119.3427 121.2531 119.4025 119.2772 120.6381 120.0842 111.2389 115.4667 112.9196 105.5526 104.0483 106.7286 119.2881 119.2378 121.4729 119.0659 119.4576 121.4764 118.1224 120.9139 120.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 3 3 5 5 6 6 8 8 7 7 9 9 19 19 21 21 18 18 21 21 18 18 19 19 17 17 24 24 16 16 24 24 16 16 16 17 17 17 10 10 15 15 11 11 15 15 22 22 23 23 21 21 23 23 21 21 22 22 20 20 30 30 20 20 31 31 12 12 23 23 13 13 22 22 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 16 16 16 16 17 17 17 17 25 25 25 25 26 26 26 26 18 18 18 18 19 19 19 19 21 21 21 21 16 16 16 16 17 17 17 17 24 24 24 24 24 24 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27 27 15 18 15 18 15 19 15 19 23 27 23 27 22 27 22 27 16 28 16 28 17 29 17 29 1 20 1 20 10 18 10 18 11 19 11 19 32 33 34 32 33 34 14 28 14 28 14 29 14 29 1 14 1 14 26 30 26 30 25 31 25 31 13 27 13 27 12 27 12 27 26 35 26 35 25 35 25 35 166.4474 -13.8606 -13.7506 165.9414 -159.8715 19.983 21.0567 -159.0888 -3.1247 177.2579 177.048 -2.5693 -0.0203 179.8626 -179.9613 -0.0784 1.9822 -178.1012 179.2144 -0.8691 -1.0997 178.586 -178.2333 1.4523 -31.6314 148.2375 145.5221 -34.609 178.8679 -0.8063 -1.796 178.5298 -178.4497 1.7049 2.2313 -177.6141 69.0099 -170.7436 -47.5468 -111.6989 8.5477 131.7444 179.287 -0.6296 -1.0207 179.0628 179.3557 -0.3349 -0.7877 179.5217 137.8793 -41.9903 -39.0314 141.099 -177.7672 1.7591 -0.9118 178.6144 178.532 -1.2241 1.5938 -178.1623 179.7935 -0.0869 0.2584 -179.622 179.0826 -1.3089 -1.1599 178.4486 179.9373 0.0884 0.3285 -179.5203 -179.5029 0.3459 0.3771 -179.7741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 210 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 35 35 35 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= 84846 LenC2= 12657 LenP2D= 39966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.25D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00475 0.00519 0.00524 0.00635 0.00789 0.01378 0.01523 0.01590 0.01623 0.01634 0.01641 0.01728 0.01869 0.02020 0.02042 0.02049 0.02052 0.02057 0.02064 0.02071 0.02075 0.02082 0.02151 0.02670 0.04312 0.07286 0.07414 0.09036 0.09489 0.09541 0.09987 0.15433 0.15838 0.15927 0.15998 0.16002 0.16013 0.16087 0.16114 0.22137 0.22898 0.23466 0.23504 0.23527 0.23982 0.24504 0.24721 0.24950 0.24989 0.24998 0.25000 0.25002 0.25004 0.25013 0.25020 0.25034 0.25072 0.25851 0.26637 0.27832 0.31651 0.32400 0.32573 0.32763 0.32988 0.33106 0.33177 0.33314 0.33356 0.33400 0.33603 0.33643 0.34030 0.34178 0.35531 0.36481 0.38053 0.41312 0.42069 0.42645 0.44570 0.45039 0.45250 0.45281 0.45465 0.45849 0.46399 0.53860 0.58102 0.65913 0.95345 0.96013 0.96404 0.96919 0.97338 0.97533 0.97746 1.00152 RFO step: Lambda=-5.99401267D-07. 1 2 3 0.00192937 0.00000326 0.00000000 0.00000314 0.00000078 0.00000078 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 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 2.39031 2.43502 2.43877 2.43511 2.43361 2.43177 2.43436 2.43240 2.43072 2.82146 2.82286 2.82524 2.82332 2.67283 2.66717 2.84063 2.69998 2.69514 2.85774 2.65315 2.66408 2.06737 2.06583 2.85089 2.67550 2.67926 2.66341 2.06651 2.65553 2.06742 2.08705 2.07852 2.07864 2.66192 2.65653 2.06588 2.17573 2.04472 2.06225 2.16946 2.04410 2.06912 2.18197 2.05080 2.05041 2.18153 2.04892 2.05273 2.06824 2.06311 2.14958 1.98367 2.14385 2.15405 2.10639 2.01166 2.16509 2.11624 2.00541 2.16147 2.09308 2.09281 2.09729 2.09414 2.12755 2.06114 2.13903 2.05276 2.08886 2.09412 2.08608 2.10299 2.07700 2.13461 2.07101 2.07977 2.10092 2.10246 1.92818 1.94295 1.94281 1.86495 1.86806 1.91381 2.07637 2.06688 2.13991 2.07097 2.07080 2.14140 2.03907 2.12161 2.12248 2.54814 -0.60368 -0.62546 2.50590 -2.67415 0.47875 0.50007 -2.63021 -0.02662 3.12146 3.11575 -0.01935 -0.03910 3.09730 3.10289 -0.04389 0.01735 -3.12187 3.08926 -0.04996 -0.00388 3.10834 -3.07211 0.04011 -0.43087 2.70943 2.63757 -0.50533 3.10457 -0.02586 -0.09624 3.05652 -3.08915 0.04009 0.11205 -3.04189 1.62946 -2.58457 -0.44350 -1.57712 0.49204 2.63310 -3.13259 0.00663 -0.00162 3.13760 3.10312 -0.01020 -0.02683 -3.14016 2.57575 -0.56455 -0.48906 2.65382 -3.06781 0.03700 -0.00452 3.10028 3.09064 -0.04167 0.02353 -3.10878 3.12001 -0.01617 0.01385 -3.12233 3.12495 -0.02341 -0.02593 3.10889 3.13837 0.00402 0.00352 -3.13084 -3.11955 0.01480 0.01663 -3.13221 0.00027 0.00010 0.00011 -0.00004 -0.00006 0.00012 0.00012 0.00011 0.00012 0.00008 -0.00001 -0.00001 -0.00001 0.00002 0.00007 0.00000 -0.00012 -0.00005 0.00001 0.00005 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00007 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00005 -0.00009 0.00004 0.00003 -0.00007 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00005 0.00012 -0.00017 -0.00008 0.00012 -0.00004 -0.00017 0.00014 0.00003 0.00002 0.00000 -0.00002 -0.00005 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00006 0.00002 0.00003 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00006 0.00006 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00008 0.00007 -0.00004 -0.00006 0.00009 0.00008 0.00007 0.00008 0.00035 -0.00011 -0.00015 -0.00015 0.00008 0.00006 -0.00002 -0.00006 -0.00002 0.00005 0.00017 -0.00008 -0.00009 0.00001 0.00001 0.00001 0.00010 0.00005 0.00001 0.00003 -0.00004 -0.00010 0.00014 -0.00005 0.00000 0.00002 -0.00004 -0.00026 0.00022 0.00006 0.00021 -0.00004 -0.00017 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00008 -0.00018 0.00028 0.00005 0.00059 -0.00063 0.00018 0.00012 -0.00030 -0.00040 0.00016 0.00024 0.00026 -0.00003 -0.00023 -0.00017 0.00026 -0.00009 0.00025 -0.00015 -0.00010 -0.00006 -0.00010 0.00014 0.00006 0.00006 -0.00012 0.00009 -0.00006 -0.00002 0.00029 -0.00048 -0.00005 -0.00004 0.00010 0.00021 0.00005 0.00002 -0.00006 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00235 0.00168 0.00314 0.00247 0.00080 0.00018 0.00091 0.00030 0.00019 0.00015 0.00018 0.00014 -0.00067 -0.00063 -0.00038 -0.00034 0.00015 0.00022 0.00040 0.00048 0.00026 0.00006 0.00002 -0.00018 0.00030 -0.00045 0.00055 -0.00020 -0.00045 0.00027 -0.00026 0.00047 -0.00050 0.00018 -0.00074 -0.00007 0.00132 0.00115 0.00104 0.00156 0.00140 0.00128 0.00025 0.00018 -0.00043 -0.00051 0.00019 0.00038 -0.00044 -0.00025 -0.00049 0.00025 -0.00057 0.00017 -0.00018 -0.00032 -0.00010 -0.00024 0.00014 0.00012 0.00004 0.00003 0.00009 0.00005 0.00022 0.00018 0.00003 0.00007 0.00005 0.00009 -0.00009 -0.00006 -0.00013 -0.00010 0.00002 0.00000 0.00006 0.00004 0.00021 0.00008 0.00011 -0.00002 -0.00005 0.00011 0.00012 0.00011 0.00011 0.00000 -0.00002 -0.00008 -0.00008 -0.00006 0.00011 -0.00007 -0.00015 0.00004 0.00006 0.00000 -0.00003 0.00004 -0.00004 -0.00005 -0.00006 0.00010 0.00005 0.00001 -0.00002 0.00000 -0.00002 0.00010 -0.00010 0.00004 -0.00002 0.00000 0.00026 -0.00008 -0.00019 -0.00007 0.00007 0.00001 -0.00010 0.00005 0.00005 -0.00011 0.00005 0.00006 0.00000 -0.00005 0.00007 0.00002 0.00044 -0.00047 -0.00006 0.00008 -0.00001 -0.00026 0.00022 0.00003 0.00004 0.00002 -0.00006 -0.00007 -0.00006 0.00014 0.00007 -0.00006 0.00000 0.00008 0.00005 -0.00013 0.00001 0.00006 -0.00007 0.00001 -0.00009 0.00008 -0.00012 -0.00023 0.00023 0.00006 0.00015 -0.00008 0.00004 0.00001 -0.00006 0.00002 0.00002 -0.00004 0.00007 -0.00001 -0.00006 0.00067 0.00146 0.00051 0.00131 0.00305 0.00323 0.00284 0.00302 0.00013 0.00016 0.00002 0.00005 -0.00057 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-0.00110 0.00012 0.00019 -0.00031 -0.00066 0.00039 0.00027 0.00030 -0.00001 -0.00029 -0.00024 0.00020 0.00005 0.00033 -0.00021 -0.00009 0.00003 -0.00004 0.00002 0.00007 0.00011 -0.00019 0.00010 -0.00015 0.00005 0.00017 -0.00072 0.00018 0.00002 0.00025 0.00013 0.00009 0.00003 -0.00012 0.00006 0.00001 -0.00007 0.00011 -0.00002 -0.00010 0.00302 0.00315 0.00365 0.00378 0.00385 0.00342 0.00375 0.00332 0.00032 0.00031 0.00020 0.00019 -0.00124 -0.00126 -0.00055 -0.00056 -0.00026 0.00010 0.00022 0.00058 0.00014 0.00044 -0.00034 -0.00004 -0.00005 -0.00020 0.00044 0.00029 0.00006 -0.00008 0.00010 -0.00005 -0.00051 -0.00004 -0.00063 -0.00016 0.00408 0.00377 0.00354 0.00417 0.00385 0.00363 0.00010 -0.00026 0.00024 -0.00012 0.00045 0.00016 0.00002 -0.00027 0.00043 0.00058 0.00014 0.00029 -0.00036 -0.00069 -0.00007 -0.00040 0.00033 0.00037 0.00003 0.00007 -0.00004 -0.00003 0.00027 0.00028 0.00011 0.00012 0.00007 0.00008 -0.00020 -0.00021 -0.00022 -0.00023 0.00018 0.00019 0.00017 0.00017 2.39071 2.43518 2.43895 2.43505 2.43349 2.43197 2.43456 2.43257 2.43091 2.82181 2.82273 2.82501 2.82308 2.67285 2.66734 2.84054 2.69977 2.69515 2.85785 2.65331 2.66397 2.06732 2.06580 2.85085 2.67545 2.67945 2.66351 2.06653 2.65554 2.06738 2.08693 2.07877 2.07849 2.66196 2.65653 2.06584 2.17574 2.04485 2.06212 2.16960 2.04413 2.06896 2.18184 2.05085 2.05049 2.18139 2.04897 2.05283 2.06816 2.06288 2.14994 1.98374 2.14488 2.15295 2.10651 2.01185 2.16478 2.11558 2.00580 2.16175 2.09338 2.09280 2.09701 2.09390 2.12775 2.06119 2.13935 2.05255 2.08877 2.09414 2.08603 2.10301 2.07707 2.13472 2.07081 2.07987 2.10077 2.10251 1.92835 1.94223 1.94299 1.86497 1.86832 1.91394 2.07646 2.06691 2.13979 2.07102 2.07081 2.14133 2.03919 2.12159 2.12238 2.55116 -0.60053 -0.62181 2.50968 -2.67030 0.48217 0.50383 -2.62689 -0.02630 3.12177 3.11596 -0.01917 -0.04034 3.09604 3.10235 -0.04446 0.01709 -3.12177 3.08948 -0.04938 -0.00374 3.10878 -3.07245 0.04007 -0.43092 2.70923 2.63800 -0.50504 3.10463 -0.02595 -0.09614 3.05647 -3.08966 0.04005 0.11142 -3.04205 1.63355 -2.58081 -0.43996 -1.57295 0.49589 2.63673 -3.13249 0.00637 -0.00137 3.13748 3.10358 -0.01004 -0.02681 -3.14043 2.57618 -0.56397 -0.48892 2.65411 -3.06817 0.03631 -0.00460 3.09989 3.09097 -0.04130 0.02356 -3.10871 3.11997 -0.01619 0.01411 -3.12205 3.12506 -0.02328 -0.02587 3.10897 3.13817 0.00381 0.00330 -3.13106 -3.11937 0.01499 0.01679 -3.13204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000047 0.009455 0.001929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.029759e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 15 15 15 16 17 18 19 20 20 20 22 22 23 23 24 24 24 25 26 27 21 10 11 10 11 12 13 12 13 16 17 25 26 18 19 21 16 17 24 18 19 28 29 21 22 23 26 30 25 31 32 33 34 27 27 35 1.2649 1.2886 1.2905 1.2886 1.2878 1.2868 1.2882 1.2872 1.2863 1.4931 1.4938 1.4951 1.494 1.4144 1.4114 1.5032 1.4288 1.4262 1.5122 1.404 1.4098 1.094 1.0932 1.5086 1.4158 1.4178 1.4094 1.0935 1.4052 1.094 1.1044 1.0999 1.1 1.4086 1.4058 1.0932 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 4 3 3 5 6 6 8 7 7 9 18 18 19 16 16 17 10 10 15 11 11 15 14 14 16 14 14 17 21 21 22 1 1 14 20 20 26 20 20 25 15 15 15 32 32 33 12 12 23 13 13 22 25 25 26 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 4 16 16 5 17 17 8 25 25 9 26 26 19 21 21 17 24 24 15 18 18 15 19 19 16 28 28 17 29 29 22 23 23 14 20 20 26 30 30 25 31 31 32 33 34 33 34 34 23 27 27 22 27 27 26 35 35 124.6602 117.1536 118.1582 124.3007 117.1185 118.5519 125.0176 117.5023 117.48 124.9924 117.3947 117.6129 118.5017 118.2075 123.1621 113.656 122.8334 123.418 120.6873 115.2594 124.0505 121.2517 114.9016 123.8434 119.9247 119.909 120.1661 119.9855 121.8994 118.0946 122.5573 117.6143 119.6831 119.9841 119.5235 120.4923 119.0033 122.304 118.6601 119.1619 120.374 120.4619 110.4768 111.3226 111.3151 106.8535 107.0322 109.6534 118.9675 118.4236 122.6078 118.6576 118.6483 122.6934 116.8303 121.5593 121.6091 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 = -0.0001|-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 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 2 2 4 4 3 3 5 5 6 6 8 8 7 7 9 9 19 19 21 21 18 18 21 21 18 18 19 19 17 17 24 24 16 16 24 24 16 16 16 17 17 17 10 10 15 15 11 11 15 15 22 22 23 23 21 21 23 23 21 21 22 22 20 20 30 30 20 20 31 31 12 12 23 23 13 13 22 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 16 16 16 16 17 17 17 17 25 25 25 25 26 26 26 26 18 18 18 18 19 19 19 19 21 21 21 21 16 16 16 16 17 17 17 17 24 24 24 24 24 24 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27 15 18 15 18 15 19 15 19 23 27 23 27 22 27 22 27 16 28 16 28 17 29 17 29 1 20 1 20 10 18 10 18 11 19 11 19 32 33 34 32 33 34 14 28 14 28 14 29 14 29 1 14 1 14 26 30 26 30 25 31 25 31 13 27 13 27 12 27 12 27 26 35 26 35 25 35 25 145.9978 -34.5882 -35.8365 143.5775 -153.2174 27.4306 28.6522 -150.6999 -1.5252 178.8464 178.5196 -1.1089 -2.2402 177.4622 177.7828 -2.5149 0.9943 -178.87 177.0016 -2.8627 -0.2224 178.0947 -176.0189 2.2982 -24.6868 155.2388 151.1214 -28.953 177.8786 -1.4818 -5.514 175.1257 -176.9952 2.2972 6.4201 -174.2876 93.3613 -148.085 -25.4109 -90.3622 28.1916 150.8657 -179.4844 0.3796 -0.0926 179.7714 177.7958 -0.5846 -1.5372 -179.9176 147.5796 -32.3464 -28.0213 152.0527 -175.7723 2.12 -0.2592 177.6331 177.0806 -2.3874 1.3482 -178.1199 178.7632 -0.9264 0.7934 -178.8962 179.0467 -1.3412 -1.4858 178.1263 179.8156 0.2304 0.2015 -179.3837 -178.7371 0.8479 0.9526 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.17119999999977 AuxInfo=1/0/N:24,22,23,18,19,27,15,20,14,26,25,16,17,21,13,12,10,11,1,7,9,6,8,2,4,3,5/E:(2,3)(4,5)(10,11)(12,13)(15,16)(17,18)(20,21,22,23)(24,25,26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1/rA:35O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s8;s7s9;;;s10s15;s11s15;s14s16;s14s17;;s1s14s20;s20;s20;s15;s12s23;s13s22;s25s26;s18;s19;s22;s23;s24;s24;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.948183 0.000000 6.102658 6.970564 0.000000 6.284282 2.160906 6.398400 0.000000 6.970730 6.451573 2.160430 5.257821 0.000000 5.096079 9.952471 7.779760 10.977793 9.507946 0.000000 6.110732 7.892218 5.223440 8.506385 6.918674 7.015797 0.000000 6.386091 10.951933 7.997656 11.924616 9.985021 2.168634 6.234690 0.000000 6.991193 9.726374 6.346145 10.423591 8.333743 6.240202 2.168812 4.875663 0.000000 5.154337 1.218234 6.068551 1.215894 5.330080 9.948171 7.678036 10.901682 9.542682 0.000000 5.977830 6.088908 1.220175 5.294754 1.214514 8.398514 5.848203 8.831079 7.223300 5.088621 0.000000 5.255184 9.925994 7.362377 10.921490 9.238195 1.215949 6.039097 1.215294 5.081962 9.889915 8.084701 0.000000 5.983686 8.515245 5.504743 9.221402 7.402423 6.040266 1.217205 5.076284 1.214486 8.330559 6.267266 4.988542 0.000000 2.364964 4.057314 4.041987 4.739487 4.728500 6.317503 5.137559 7.189710 6.500353 3.754203 3.744904 6.186059 5.352527 0.000000 5.071999 3.594758 3.584454 2.835768 2.879092 8.950000 6.375675 9.681709 8.126646 2.542384 2.550858 8.764235 6.975057 2.857887 0.000000 4.253487 2.299907 4.695516 2.325716 4.273162 8.723095 6.541343 9.604518 8.308222 1.484826 3.809794 8.615542 7.108771 2.430127 1.421893 0.000000 4.747240 4.706924 2.296192 4.236325 2.330398 7.924327 5.574658 8.546794 7.116920 3.802061 1.484622 7.681663 6.025360 2.431285 1.417621 2.413400 0.000000 2.874898 2.661164 4.883330 3.540139 5.022933 7.512190 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8.380767 2.622230 5.374583 7.588611 7.147438 2.177263 3.481149 2.170641 3.884802 1.094003 3.424109 4.132395 2.697383 4.815753 5.130254 4.752480 6.437973 6.195525 6.930975 0.000000 4.014570 6.041699 2.371253 6.110832 3.787825 6.436651 4.294729 6.878948 5.592883 5.371407 2.583280 6.016825 4.474651 2.194948 3.465573 3.880477 2.152687 3.436457 1.093190 2.842580 2.831009 2.729846 3.942443 4.739082 4.694154 3.772183 4.664866 4.352952 0.000000 3.997340 6.256284 3.992197 7.103055 5.718566 6.100790 2.397593 6.085828 3.949815 6.047915 4.439141 5.391324 2.673638 2.867124 4.737433 4.737158 3.806894 3.972960 2.756982 2.203451 2.833719 1.093548 3.456750 6.005206 3.896329 2.158868 3.441488 4.551843 2.503341 0.000000 2.581109 7.572616 6.847476 8.501022 8.124517 2.442335 6.086528 3.984224 6.095238 7.506751 7.034779 2.708814 5.388579 4.112934 6.953462 6.420072 6.170803 5.119509 4.793931 2.185334 2.699422 3.444519 1.094030 8.458065 2.174952 3.894983 3.453531 5.094703 4.529536 4.371685 0.000000 7.033459 4.657301 4.661339 2.865972 2.812234 11.118398 8.435715 11.975161 10.348189 3.407110 3.386753 10.973962 9.145932 4.959584 2.162216 3.131105 3.115673 4.421091 4.417055 7.424035 6.431719 7.488947 8.623556 1.104420 9.690442 8.729819 9.776688 5.245328 5.213113 6.796692 8.848671 0.000000 7.229160 5.080914 3.768894 3.905098 2.356346 11.076525 7.270363 11.610947 9.311288 4.016349 2.706523 10.730979 8.141613 4.908138 2.169408 3.434913 2.755774 4.617315 4.129961 7.131824 6.396337 6.864350 8.444361 1.099906 9.345357 7.989518 9.181294 5.557123 4.797210 6.009283 8.879362 1.770287 0.000000 6.949453 3.645647 5.188338 2.371920 3.877791 11.353826 8.060601 12.121971 10.153083 2.647264 4.055874 11.136231 8.909051 4.903372 2.169361 2.736351 3.446013 4.112560 4.624140 7.390779 6.372082 7.331030 8.704766 1.099968 9.768113 8.601151 9.761694 4.799670 5.551582 6.498654 9.002498 1.772383 1.798207 0.000000 6.129972 10.180774 7.047488 11.118519 9.137390 3.995479 3.998052 2.446478 2.455313 10.060239 7.904730 2.719574 2.721763 6.402998 8.783718 8.739405 7.628677 7.695876 6.372319 3.949023 5.454931 3.462668 3.459954 10.110198 2.188906 2.186844 1.093217 8.013126 5.595702 4.340280 4.356597 10.741887 10.070242 10.731993 0.000000 0.2884793 0.0950758 0.0813685 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= 271 271 271 271 271 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 84846 LenC2= 12511 LenP2D= 39306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.93D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 269 270 270 270 270 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1431.32840364055 -1431.51126736072 -0.182863720174 -1421.22613025127 10.285137109452 -1431.53982938889 -10.313699137617 -1429.65926492052 1.880564468371 -1432.16876929680 -2.509504376285 -1432.16708458032 0.001684716486 -1432.19924533674 -0.032160756420 -1432.21095346349 -0.011708126757 -1432.21192468020 -0.000971216709 -1432.21197033985 -0.000045659651 -1432.21202344545 -0.000053105597 -1432.21203730041 -0.000013854964 -1432.21204991020 -0.000012609783 -1432.21203603294 0.000013877254 -1432.21205190090 -0.000015867958 -1432.21205235858 -0.000000457676 -1432.21205265166 -0.000000293080 -1432.21205269409 -0.000000042432 -1432.21205270304 -0.000000008952 -1432.21205270424 -0.000000001197 -1432.21205270468 -0.000000000441 -1432.21205270468 -0.000000000001 -1432.21205270479 -0.000000000112 -1432.21205270 24 1.428655493887e+03 -8.093157735917e+03 2.861632487478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289609. IVT= 267440 IEndB= 267440 NGot= 939524096 MDV= 97054296 LenX= 97054296 LenY= 96972059 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.37833734e-01 1.57710130e-01 1.26276995e-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 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.010948047 0.062236706 0.050400552 0.032872756 0.017801611 0.090587052 0.080476753 -0.029948764 -0.045178899 -0.095525812 -0.004703062 -0.022118508 -0.089327533 0.002079267 -0.043713456 -0.007040465 0.098148363 0.006123063 -0.080620577 -0.046340496 0.030824074 0.078546385 -0.051355606 -0.032649457 0.081747227 -0.042845194 -0.037514078 0.050594147 -0.008248875 -0.047905296 0.011003975 0.021890925 0.065950672 -0.057931127 -0.038404933 0.021248560 -0.000692938 0.072541516 0.005662200 -0.001317400 0.001009315 0.004780900 -0.000763480 0.001332879 -0.001123581 0.018967562 0.000535742 -0.010625313 0.006424224 0.008115444 0.017064484 -0.003391723 0.005747759 0.014178141 0.007277128 -0.005197944 -0.013681656 -0.000436698 0.004781931 0.000223435 -0.008783332 -0.054060722 -0.044539666 -0.007716238 -0.013481939 -0.000232837 0.007379874 0.013085410 -0.000754481 -0.034919093 -0.015639171 -0.012068837 -0.013465080 -0.005688255 0.005760949 -0.000868529 0.014823452 0.002412824 0.013084641 -0.008447214 -0.006211693 -0.001703414 -0.003047144 -0.006622157 -0.005153941 -0.000515426 0.003030327 0.003739225 0.001266259 -0.001893461 0.000029358 -0.005412338 -0.000591047 0.003049265 -0.002184321 0.000535712 0.005987814 0.003759798 0.005359594 0.003157078 0.003112442 0.000699377 -0.005628080 0.003252584 0.002582507 0.098148363 0.032979474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1432.27414103203 -1432.27417787424 -0.000036842211 -1432.27417313400 0.000004740244 -1432.27417827774 -0.000005143741 -1432.27417840480 -0.000000127065 -1432.27417855161 -0.000000146808 -1432.27417856421 -0.000000012602 -1432.27417856524 -0.000000001032 -1432.27417856555 -0.000000000310 -1432.27417856557 -0.000000000020 -1432.27417856550 0.000000000071 -1432.27417857 11 1.426334139726e+03 -7.999431199406e+03 2.816453992298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289609. IVT= 267440 IEndB= 267440 NGot= 939524096 MDV= 97054296 LenX= 97054296 LenY= 96972059 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -18.840914 -18.840401 -18.840190 -18.839628 -18.839510 -18.838795 -18.838709 -18.838699 -18.816369 -14.251258 -14.251056 -14.249600 -14.249078 -10.054572 -10.029656 -10.028624 -10.028059 -10.026761 -10.017317 -9.999460 -9.997270 -9.996857 -9.994722 -9.994132 -9.992782 -9.990060 -9.937666 -1.151190 -1.150600 -1.149669 -1.149259 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254.7579 60.3017 0 -1432.2741786 8.085E-9 6.409E-5 -4.2399998,0.5191699,3.72083,1.6158703,5.8099016,-9.8292616 C01 [X(C14H8N4O9)] -0.6969332 0.044809 0.1201149 @ 0.000037640 0.000210970 0.000162137 0.000018908 -0.000014841 0.000099825 0.000079601 -0.000079316 -0.000031264 0.000035497 -0.000068620 -0.000035497 0.000038253 0.000008441 0.000065610 0.000004972 0.000116043 0.000024619 -0.000084075 -0.000077486 0.000057934 0.000100964 -0.000043470 -0.000031787 0.000101946 -0.000065469 -0.000010927 -0.000118777 0.000091336 -0.000015126 -0.000181129 0.000041314 0.000000438 -0.000111031 -0.000089427 0.000002227 -0.000020331 0.000157228 -0.000061307 0.000037595 0.000026931 0.000010413 0.000031427 0.000040706 0.000174451 0.000001422 -0.000042526 -0.000105153 0.000035997 0.000034292 -0.000013607 0.000074154 -0.000037811 -0.000017891 -0.000022015 -0.000018361 -0.000079533 -0.000083185 -0.000089790 0.000018657 -0.000045013 -0.000147806 -0.000132443 -0.000020075 0.000064520 -0.000004812 0.000058198 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Gaussian 09 GINC-KIMIK2024 CBGUSER 000257904 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H8N4O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.17119999999977 0 1 AuxInfo=1/0/N:24,22,23,18,19,27,15,20,14,26,25,16,17,21,13,12,10,11,1,7,9,6,8,2,4,3,5/E:(2,3)(4,5)(10,11)(12,13)(15,16)(17,18)(20,21,22,23)(24,25,26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1/rA:35O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s8;s7s9;;;s10s15;s11s15;s14s16;s14s17;;s1s14s20;s20;s20;s15;s12s23;s13s22;s25s26;s18;s19;s22;s23;s24;s24;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24634.inp" -scrdir="/scratch/" chk=000257904-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 000257904 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 16 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000207 0.000071 0.046993 0.018155 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.923750e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2324.3688765529 286 680 286 96 96 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 35 35 35 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 0 368.17119999999977 AuxInfo=1/0/N:24,22,23,18,19,27,15,20,14,26,25,16,17,21,13,12,10,11,1,7,9,6,8,2,4,3,5/E:(2,3)(4,5)(10,11)(12,13)(15,16)(17,18)(20,21,22,23)(24,25,26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1/rA:35O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s8;s7s9;;;s10s15;s11s15;s14s16;s14s17;;s1s14s20;s20;s20;s15;s12s23;s13s22;s25s26;s18;s19;s22;s23;s24;s24;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.041966 0.000000 6.299779 7.025810 0.000000 6.150099 2.282432 6.539879 0.000000 7.050409 6.498745 2.279717 5.313530 0.000000 4.982200 9.997318 8.552945 10.929023 10.070485 0.000000 6.278337 8.297708 4.823371 9.108532 6.904386 7.156140 0.000000 6.395648 11.135890 8.661324 12.099996 10.539715 2.283353 6.334405 0.000000 7.145245 10.153809 6.351760 11.020243 8.581390 6.341357 2.283521 4.885475 0.000000 5.096266 1.288557 6.120441 1.288605 5.342291 9.947442 8.104982 11.064197 9.989439 0.000000 6.060964 6.097551 1.290541 5.357978 1.287809 8.974184 5.690404 9.367141 7.367313 5.076064 0.000000 5.175126 10.016405 7.995568 10.968752 9.723672 1.286837 6.111323 1.287169 5.105009 9.945279 8.564437 0.000000 6.087378 8.878456 5.372989 9.740988 7.533042 6.113149 1.288207 5.098654 1.286283 8.705468 6.286096 4.989153 0.000000 2.400011 4.166501 4.139082 4.755736 4.779845 6.469516 5.225550 7.382832 6.673296 3.765710 3.764426 6.309778 5.446506 0.000000 5.123192 3.613548 3.642819 2.923669 2.909224 9.261183 6.573492 10.051986 8.469332 2.539285 2.544804 9.052917 7.223924 2.909880 0.000000 4.234383 2.376049 4.745874 2.388631 4.290330 8.830604 6.833889 9.820510 8.662849 1.493051 3.791987 8.739026 7.386905 2.439871 1.428769 0.000000 4.801779 4.727198 2.377901 4.291691 2.393484 8.332917 5.566547 8.956779 7.322168 3.787050 1.493791 8.027586 6.122330 2.443034 1.426206 2.389705 0.000000 2.852039 2.777300 4.966196 3.537778 5.058097 7.549559 6.269350 8.617601 7.889751 2.447316 4.280983 7.501560 6.632308 1.414400 2.501785 1.403984 2.791003 0.000000 3.649157 4.966605 2.739771 5.047799 3.569764 6.947059 4.813146 7.594107 6.346891 4.278812 2.447916 6.638292 5.144293 1.411407 2.502209 2.788476 1.409772 2.428538 0.000000 2.399294 6.427101 5.099807 7.343594 6.564367 4.188569 4.179514 4.814588 4.814210 6.282316 5.358228 3.799427 3.795732 2.614763 5.379046 5.029668 4.503001 3.848853 3.105512 0.000000 1.264897 5.082544 5.125059 6.003864 6.094106 5.088983 5.167916 6.134180 6.184816 4.945337 5.008126 5.000896 5.061212 1.503199 4.411044 3.799619 3.843635 2.504003 2.563743 1.508625 0.000000 3.636934 6.818280 4.559904 7.709006 6.340520 5.022825 2.764637 5.025929 3.646552 6.642022 5.061670 4.298855 2.497655 3.113033 5.429504 5.323236 4.432437 4.358968 3.173145 1.415815 2.565026 0.000000 2.850893 7.546692 6.185233 8.483411 7.685904 2.771453 5.015143 3.645972 5.026893 7.447703 6.517479 2.498981 4.295089 3.835043 6.649748 6.251738 5.748097 5.003064 4.338925 1.417801 2.503792 2.450055 0.000000 6.607009 4.160904 4.232662 2.835495 2.805860 10.747533 7.573196 11.481796 9.579743 3.013224 3.037409 10.514995 8.359332 4.419528 1.512249 2.582883 2.587783 3.888898 3.895211 6.854059 5.921290 6.789465 8.138635 0.000000 4.229394 8.799284 6.690735 9.745870 8.455905 2.380752 4.776305 2.380748 4.172876 8.699768 7.252176 1.495053 3.768310 5.016307 7.716455 7.449706 6.685867 6.255986 5.298553 2.434451 3.797307 2.803814 1.405247 9.164511 0.000000 4.782103 8.196367 5.277684 9.099817 7.298511 4.777861 2.379648 4.165163 2.380778 8.039199 6.023482 3.766932 1.494034 4.505905 6.725975 6.711965 5.632542 5.768166 4.427510 2.434344 3.838841 1.409414 2.801288 8.026877 2.397495 0.000000 5.064119 9.124968 6.324474 10.060113 8.318062 3.644360 3.642944 2.761290 2.766279 8.999620 7.072226 2.494845 2.494439 5.331007 7.789990 7.688587 6.676768 6.618830 5.377235 2.855807 4.361963 2.470434 2.468272 9.154433 1.408629 1.405776 0.000000 2.570157 2.482204 6.034897 3.781928 6.128922 7.523051 6.862311 8.746427 8.380767 2.622230 5.374583 7.588611 7.147438 2.177263 3.481149 2.170641 3.884802 1.094004 3.424109 4.132395 2.697383 4.815753 5.130254 4.752480 6.437973 6.195526 6.930975 0.000000 4.014570 6.041699 2.371253 6.110832 3.787825 6.436651 4.294730 6.878948 5.592883 5.371406 2.583280 6.016824 4.474651 2.194948 3.465574 3.880476 2.152687 3.436456 1.093190 2.842579 2.831010 2.729846 3.942442 4.739082 4.694154 3.772183 4.664866 4.352952 0.000000 3.997340 6.256284 3.992197 7.103055 5.718566 6.100791 2.397593 6.085829 3.949816 6.047915 4.439141 5.391324 2.673639 2.867125 4.737434 4.737158 3.806894 3.972960 2.756982 2.203451 2.833720 1.093549 3.456750 6.005206 3.896329 2.158869 3.441488 4.551843 2.503341 0.000000 2.581110 7.572615 6.847476 8.501022 8.124517 2.442335 6.086528 3.984225 6.095238 7.506751 7.034779 2.708814 5.388580 4.112934 6.953462 6.420071 6.170803 5.119509 4.793932 2.185334 2.699421 3.444519 1.094031 8.458065 2.174953 3.894983 3.453532 5.094704 4.529536 4.371685 0.000000 7.033459 4.657301 4.661340 2.865973 2.812234 11.118398 8.435716 11.975162 10.348189 3.407110 3.386753 10.973962 9.145932 4.959583 2.162216 3.131105 3.115673 4.421091 4.417054 7.424034 6.431719 7.488948 8.623556 1.104420 9.690442 8.729820 9.776688 5.245328 5.213113 6.796692 8.848671 0.000000 7.229160 5.080913 3.768895 3.905098 2.356346 11.076526 7.270364 11.610948 9.311288 4.016349 2.706523 10.730979 8.141612 4.908137 2.169408 3.434914 2.755774 4.617314 4.129960 7.131824 6.396338 6.864350 8.444360 1.099906 9.345357 7.989518 9.181294 5.557123 4.797210 6.009283 8.879362 1.770287 0.000000 6.949453 3.645647 5.188338 2.371920 3.877791 11.353826 8.060602 12.121971 10.153083 2.647264 4.055874 11.136231 8.909051 4.903372 2.169361 2.736351 3.446013 4.112560 4.624139 7.390779 6.372082 7.331031 8.704765 1.099968 9.768113 8.601151 9.761694 4.799670 5.551581 6.498654 9.002497 1.772383 1.798207 0.000000 6.129972 10.180774 7.047488 11.118519 9.137390 3.995479 3.998052 2.446477 2.455314 10.060239 7.904730 2.719574 2.721763 6.402998 8.783719 8.739404 7.628677 7.695876 6.372320 3.949023 5.454931 3.462667 3.459953 10.110198 2.188905 2.186843 1.093217 8.013126 5.595702 4.340280 4.356597 10.741887 10.070242 10.731993 0.000000 C14H8N4O9 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 0 368.17119999999977 AuxInfo=1/0/N:24,22,23,18,19,27,15,20,14,26,25,16,17,21,13,12,10,11,1,7,9,6,8,2,4,3,5/E:(2,3)(4,5)(10,11)(12,13)(15,16)(17,18)(20,21,22,23)(24,25,26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1/rA:35O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s8;s7s9;;;s10s15;s11s15;s14s16;s14s17;;s1s14s20;s20;s20;s15;s12s23;s13s22;s25s26;s18;s19;s22;s23;s24;s24;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2884793 0.0950758 0.0813685 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= 84846 LenC2= 12511 LenP2D= 39306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.93D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 270 270 270 270 270 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1431.29340833911 -1431.48005527024 -0.186646931137 -1421.06266818359 10.417387086656 -1431.40318512565 -10.340516942063 -1429.31698871817 2.086196407478 -1432.22741112826 -2.910422410088 -1432.19132718333 0.036083944928 -1432.18697594179 0.004351241542 -1432.27277901369 -0.085803071901 -1432.27377319203 -0.000994178338 -1432.27379215592 -0.000018963894 -1432.27408872887 -0.000296572945 -1432.27411384886 -0.000025119988 -1432.27418098390 -0.000067135042 -1432.27414948952 0.000031494382 -1432.27418056323 -0.000031073713 -1432.27418236361 -0.000001800377 -1432.27418246780 -0.000000104191 -1432.27418255108 -0.000000083283 -1432.27418256741 -0.000000016326 -1432.27418256863 -0.000000001222 -1432.27418256862 0.000000000007 -1432.27418256860 0.000000000019 -1432.27418256864 -0.000000000036 -1432.27418257 24 1.426334217350e+03 -7.999431302340e+03 2.816454025868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290073. IVT= 267904 IEndB= 267904 NGot= 939524096 MDV= 97053832 LenX= 97053832 LenY= 96971595 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= 41041 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854032942. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 1.04D+03 1.16D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 2.20D+03 8.96D+00. 105 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 2.43D+00 1.56D-01. 105 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 3.77D-03 5.37D-03. 103 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 9.58D-07 8.77D-05. 37 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.10D-10 9.06D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 3.08D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 563 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.894 -2.292 234.486 10.982 0.908 133.932 748.000 -34.526 573.592 -14.550 1.790 291.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4089.800S 2018-02-22T16:54:09.000+01:00 -18.84091 -18.84040 -18.84019 -18.83963 -18.83951 -18.83879 -18.83871 -18.83870 -18.81637 -14.25126 -14.25105 -14.24960 -14.24908 -10.05458 -10.02966 -10.02863 -10.02805 -10.02676 -10.01732 -9.99946 -9.99727 -9.99686 -9.99472 -9.99413 -9.99278 -9.99005 -9.93767 -1.15119 -1.15060 -1.14967 -1.14926 -1.01328 -0.99696 -0.99539 -0.99529 -0.99419 -0.88280 -0.88079 -0.80821 -0.80699 -0.80111 -0.78401 -0.72767 -0.70268 -0.69505 -0.68913 -0.68237 -0.65262 -0.61287 -0.57575 -0.57269 -0.55629 -0.54506 -0.52907 -0.51825 -0.51470 -0.51137 -0.51032 -0.50859 -0.50688 -0.50578 -0.50216 -0.49700 -0.49355 -0.47780 -0.47660 -0.46721 -0.46469 -0.45972 -0.43125 -0.42871 -0.42026 -0.41707 -0.40958 -0.40291 -0.39623 -0.39514 -0.38477 -0.37549 -0.31965 -0.31673 -0.31514 -0.30704 -0.30523 -0.30379 -0.30348 -0.30200 -0.29761 -0.29682 -0.29137 -0.28812 -0.27763 -0.27625 -0.27551 -0.26991 -0.26491 -0.18167 -0.17799 -0.17625 -0.17309 -0.16248 -0.11330 -0.09824 -0.08810 -0.05596 -0.00236 0.00326 0.01987 0.03651 0.03911 0.04243 0.06173 0.07741 0.08232 0.09072 0.09320 0.10133 0.10331 0.10678 0.11199 0.11777 0.12291 0.12501 0.12886 0.13269 0.14717 0.15520 0.16562 0.17240 0.17705 0.18027 0.18548 0.19496 0.19789 0.20669 0.21293 0.21600 0.22065 0.23168 0.23714 0.24812 0.25174 0.25438 0.26113 0.26614 0.26914 0.27525 0.27820 0.28284 0.29153 0.29366 0.29904 0.30168 0.30973 0.31637 0.32236 0.33035 0.33702 0.34141 0.34866 0.34946 0.36205 0.36460 0.37574 0.39050 0.39788 0.40080 0.40615 0.41935 0.43170 0.44663 0.45714 0.47212 0.48457 0.48790 0.49113 0.49345 0.49690 0.49932 0.50339 0.51349 0.51783 0.52279 0.52330 0.52507 0.53570 0.54737 0.55198 0.55994 0.57168 0.57767 0.58688 0.59869 0.60413 0.61119 0.61441 0.62127 0.63128 0.64178 0.64734 0.65278 0.65866 0.67294 0.68686 0.70299 0.70641 0.70714 0.71680 0.72201 0.73720 0.75210 0.76074 0.77358 0.78136 0.79283 0.79418 0.80712 0.83364 0.84265 0.84642 0.86588 0.87573 0.88375 0.89881 0.91145 0.93909 0.95049 0.95685 0.96754 0.98838 1.00033 1.00724 1.03341 1.05674 1.06594 1.07415 1.07640 1.09202 1.10693 1.15364 1.22896 1.24707 1.26601 1.27085 1.28398 1.31016 1.34290 1.36302 1.37749 1.38819 1.51443 1.51711 1.53006 1.53611 1.61241 1.67812 1.69553 1.70087 1.73976 22.17851 22.34260 22.46822 22.49064 22.51579 22.52449 22.56435 22.59296 22.61303 22.62221 22.63550 22.64538 22.70922 22.72583 31.27816 31.28994 31.31282 31.31981 41.40841 41.41195 41.41396 41.41497 41.48337 41.49991 41.50965 41.50999 41.52999 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 O O O O O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H -0.181010 -0.170287 -0.181160 -0.169043 -0.169061 -0.175104 -0.181127 -0.175450 -0.173306 0.004972 0.006194 0.025477 0.023482 0.387978 0.206308 0.287305 0.276765 -0.527248 -0.511846 0.379835 0.023255 -0.499046 -0.505831 -0.740976 0.417392 0.418865 -0.500039 0.322228 0.310216 0.322543 0.332443 0.283684 0.244812 0.242018 0.344761 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 25 26 27 O O O O O O O O O N N N N C C C C C C C C C C C C C C -0.181010 -0.170287 -0.181160 -0.169043 -0.169061 -0.175104 -0.181127 -0.175450 -0.173306 0.004972 0.006194 0.025477 0.023482 0.387978 0.206308 0.287305 0.276765 -0.205020 -0.201630 0.379835 0.023255 -0.176504 -0.173388 0.029539 0.417392 0.418865 -0.155277 0.00000 7.07994215e-01 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