Gaussian 09 GINC-KIMIK2124 CBGUSER 000035549 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 277.21896099999987 0 1 AuxInfo=1/0/N:12,13,16,17,9,10,14,15,11,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.2,11.2,12.2,15.4,16.1/rA:33SS1P4OON2N2N2CCC3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;;s4;s5;s1s6s7;s9;s10;s6s8;s7s8;s14;s15;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21354.inp" -scrdir="/scratch/" chk=000035549.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035549 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 32 32 31 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 4 5 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 15 16 16 16 17 17 17 3 11 3 4 5 9 10 11 14 11 15 14 15 12 18 19 13 20 21 22 23 24 25 26 27 16 17 28 29 30 31 32 33 2.1347 1.782 1.9642 1.6355 1.6355 1.4183 1.4181 1.3424 1.3428 1.3423 1.3429 1.3427 1.3428 1.5138 1.0935 1.0938 1.5138 1.0936 1.0935 1.0935 1.0951 1.0949 1.0936 1.095 1.0952 1.4909 1.491 1.0943 1.0944 1.0942 1.0944 1.0941 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 4 3 3 11 11 14 4 4 4 12 12 18 5 5 5 13 13 20 1 1 6 9 9 9 22 22 23 10 10 10 25 25 26 6 6 8 7 7 8 14 14 14 28 28 29 15 15 15 31 31 32 1 3 3 3 3 3 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 2 4 5 4 5 5 9 10 14 15 15 12 18 19 18 19 19 13 20 21 20 21 21 6 7 7 22 23 24 23 24 24 25 26 27 26 27 27 8 16 16 8 17 17 28 29 30 29 30 30 31 32 33 32 33 33 98.2412 118.1016 107.2537 107.276 112.0702 112.0721 98.0858 120.3449 120.3718 113.3318 113.3365 113.3684 109.0073 109.8881 109.6175 109.5279 110.0004 108.7894 109.011 109.7094 109.8648 110.001 109.4935 108.7504 116.6436 116.6582 126.6981 110.9555 110.5773 110.6251 108.8293 108.8504 106.8897 110.9592 110.6372 110.5429 108.8581 108.824 106.9067 126.6358 116.7074 116.6566 126.6293 116.6491 116.7215 110.1745 111.3288 109.8184 108.2133 108.7624 108.4792 110.292 109.7907 111.2431 108.7952 108.1492 108.5072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 3 3 1 2 5 1 2 4 3 3 3 3 3 3 14 14 11 11 15 15 11 11 15 15 14 14 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 8 8 8 7 7 7 8 8 8 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 3 3 3 11 11 4 4 4 5 5 5 9 9 9 10 10 10 11 11 14 14 11 11 15 15 14 14 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 2 4 5 6 7 9 9 9 10 10 10 12 18 19 13 20 21 1 7 8 16 1 6 8 17 6 16 7 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 172.2723 -60.0027 44.5242 59.9963 -120.1175 -69.0115 62.1479 179.9979 69.0258 -62.1531 179.9983 179.9971 -59.9646 59.5448 -179.9985 -59.487 60.017 179.8748 0.0017 0.0088 179.8712 -179.8849 -0.0118 0.0136 -179.8991 -0.0073 -179.8697 -0.0051 179.9076 -179.9914 -59.1315 59.0901 59.7481 -179.3921 -61.1705 -59.7748 61.085 179.3066 -179.9316 -58.9927 59.2359 59.7363 -179.3248 -61.0962 -59.7179 61.2209 179.4495 50.9766 171.0384 -68.8024 -129.147 -9.0852 111.074 -47.3096 72.566 -167.3131 132.7687 -107.3557 12.7653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 198 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 33 33 33 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= 10731 NPrTT= 51762 LenC2= 9500 LenP2D= 28699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.85D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00181 0.00320 0.00428 0.00588 0.00663 0.00896 0.01386 0.01778 0.02305 0.02455 0.02617 0.02715 0.02805 0.03417 0.05257 0.05502 0.05677 0.05715 0.05730 0.05745 0.05852 0.05855 0.05997 0.07242 0.07367 0.07558 0.07775 0.09404 0.11087 0.11215 0.11454 0.12620 0.13360 0.13508 0.15352 0.15876 0.15981 0.15997 0.16002 0.16003 0.16011 0.16027 0.16125 0.16263 0.16453 0.16631 0.16755 0.17707 0.19816 0.21646 0.22060 0.22455 0.23718 0.24989 0.25030 0.25070 0.25272 0.25900 0.26590 0.28223 0.30946 0.31039 0.32813 0.33364 0.33697 0.34174 0.34226 0.34254 0.34276 0.34297 0.34307 0.34327 0.34349 0.34372 0.34398 0.34405 0.34408 0.34454 0.34544 0.34816 0.36113 0.37164 0.39985 0.42697 0.43038 0.44254 0.51823 0.52607 0.56530 0.56634 0.57096 0.60154 RFO step: Lambda=-1.12097441D-08. 1 2 3 0.00196718 0.00000143 0.00000000 0.00000083 0.00000005 0.00000005 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 4.46464 3.45818 3.89824 3.24665 3.26389 2.82388 2.82665 2.57288 2.59688 2.57350 2.59597 2.59257 2.59527 2.88158 2.09236 2.08857 2.88214 2.09170 2.09054 2.08958 2.08445 2.08400 2.08953 2.08394 2.08433 2.83885 2.83860 2.08912 2.07749 2.08669 2.08440 2.09008 2.07799 1.80200 1.88846 1.92118 1.80785 2.08466 2.08248 1.65325 2.06508 2.05541 2.00826 2.00922 2.02672 1.84148 1.90525 1.88099 1.95579 1.95123 1.92530 1.84312 1.89833 1.90198 1.95415 1.95811 1.90591 2.07241 2.01491 2.19530 1.91318 1.92528 1.93671 1.89545 1.89517 1.89729 1.91183 1.93231 1.93531 1.89483 1.89300 1.89566 2.16240 2.05092 2.06982 2.16128 2.05381 2.06787 1.92334 1.92395 1.91848 1.90838 1.86673 1.92217 1.92545 1.91904 1.92461 1.86458 1.92907 1.90004 3.12989 -0.84685 0.90341 0.75729 -2.41867 -1.00228 1.19729 -2.85801 1.43150 -0.66777 -2.89725 -3.02729 -0.92242 1.16886 3.04841 -1.13456 0.94160 -3.11756 0.06229 -0.06738 3.08546 -3.10760 -0.00315 -0.05829 3.10649 0.01395 -3.13900 0.05317 -3.11178 -3.13230 -1.04597 1.05774 1.07942 -3.11743 -1.01372 -1.09234 0.99399 3.09770 3.13810 -1.05601 1.04941 1.07485 -3.11925 -1.01384 -1.07532 1.01376 3.11917 1.10524 -3.06993 -0.94789 -2.02572 0.08229 2.20434 -0.81384 1.23828 -2.94962 2.34966 -1.88141 0.21388 0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00008 0.00001 -0.00017 0.00001 0.00006 0.00004 -0.00002 0.00000 0.00000 0.00006 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00015 -0.00006 -0.00020 -0.00005 0.00016 0.00013 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00004 -0.00003 0.00003 0.00001 -0.00001 0.00003 -0.00009 0.00004 0.00002 0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00004 -0.00007 0.00006 -0.00006 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00064 0.00064 0.00056 0.00052 0.00043 -0.00084 -0.00099 -0.00074 -0.00061 -0.00056 -0.00083 0.00044 0.00042 0.00042 0.00155 0.00160 0.00158 -0.00016 -0.00006 0.00005 0.00021 0.00015 0.00005 -0.00004 0.00000 -0.00004 -0.00020 0.00003 0.00000 -0.00030 -0.00029 -0.00027 -0.00032 -0.00031 -0.00029 -0.00032 -0.00031 -0.00029 0.00028 0.00026 0.00026 0.00023 0.00021 0.00022 0.00018 0.00016 0.00016 0.00082 0.00072 0.00075 0.00096 0.00086 0.00089 0.00023 0.00022 0.00020 0.00026 0.00025 0.00023 0.00011 0.00004 0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00002 -0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00008 -0.00011 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00031 -0.00025 -0.00027 0.00049 0.00048 0.00006 0.00010 0.00006 0.00000 -0.00001 -0.00003 -0.00037 -0.00034 -0.00033 0.00057 0.00058 0.00058 0.00001 0.00001 0.00000 -0.00011 -0.00005 -0.00005 0.00010 0.00007 0.00004 0.00015 -0.00009 -0.00006 -0.00006 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 0.00015 0.00013 0.00014 0.00010 0.00008 0.00009 0.00013 0.00011 0.00011 -0.00028 -0.00019 -0.00014 -0.00039 -0.00030 -0.00024 0.00015 0.00015 0.00014 0.00012 0.00012 0.00012 0.00017 0.00002 -0.00005 0.00002 -0.00019 -0.00003 0.00004 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00004 -0.00023 -0.00005 0.00020 0.00009 -0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00002 0.00000 0.00007 -0.00011 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00006 0.00007 0.00002 -0.00010 0.00006 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00033 0.00039 0.00028 0.00101 0.00092 -0.00078 -0.00089 -0.00068 -0.00060 -0.00057 -0.00086 0.00007 0.00008 0.00009 0.00211 0.00219 0.00215 -0.00015 -0.00005 0.00005 0.00010 0.00010 0.00000 0.00006 0.00006 0.00000 -0.00005 -0.00006 -0.00006 -0.00036 -0.00035 -0.00033 -0.00039 -0.00038 -0.00036 -0.00040 -0.00039 -0.00037 0.00043 0.00039 0.00040 0.00033 0.00029 0.00030 0.00030 0.00027 0.00027 0.00054 0.00053 0.00061 0.00058 0.00057 0.00065 0.00037 0.00037 0.00034 0.00038 0.00037 0.00034 4.46480 3.45820 3.89820 3.24667 3.26370 2.82385 2.82669 2.57289 2.59686 2.57350 2.59598 2.59261 2.59528 2.88159 2.09236 2.08855 2.88211 2.09170 2.09052 2.08958 2.08444 2.08400 2.08953 2.08394 2.08432 2.83886 2.83860 2.08913 2.07747 2.08669 2.08440 2.09009 2.07799 1.80206 1.88842 1.92095 1.80781 2.08486 2.08256 1.65323 2.06507 2.05538 2.00828 2.00924 2.02669 1.84149 1.90528 1.88095 1.95578 1.95123 1.92532 1.84312 1.89840 1.90186 1.95417 1.95813 1.90591 2.07243 2.01491 2.19526 1.91318 1.92530 1.93668 1.89545 1.89516 1.89730 1.91184 1.93229 1.93533 1.89480 1.89301 1.89566 2.16241 2.05092 2.06980 2.16130 2.05381 2.06785 1.92335 1.92389 1.91855 1.90840 1.86662 1.92222 1.92545 1.91904 1.92462 1.86458 1.92909 1.90001 3.13022 -0.84646 0.90369 0.75830 -2.41775 -1.00307 1.19640 -2.85869 1.43089 -0.66834 -2.89811 -3.02721 -0.92234 1.16895 3.05052 -1.13238 0.94375 -3.11771 0.06224 -0.06732 3.08556 -3.10750 -0.00315 -0.05823 3.10655 0.01395 -3.13904 0.05311 -3.11184 -3.13266 -1.04631 1.05741 1.07903 -3.11781 -1.01408 -1.09274 0.99360 3.09733 3.13853 -1.05561 1.04981 1.07518 -3.11896 -1.01354 -1.07501 1.01403 3.11945 1.10578 -3.06941 -0.94728 -2.02514 0.08286 2.20499 -0.81347 1.23864 -2.94928 2.35003 -1.88104 0.21422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.006858 0.001967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.381111e-08 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 3 3 4 5 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 15 16 16 16 17 17 17 3 11 3 4 5 9 10 11 14 11 15 14 15 12 18 19 13 20 21 22 23 24 25 26 27 16 17 28 29 30 31 32 33 2.3626 1.83 2.0629 1.7181 1.7272 1.4943 1.4958 1.3615 1.3742 1.3618 1.3737 1.3719 1.3734 1.5249 1.1072 1.1052 1.5252 1.1069 1.1063 1.1058 1.103 1.1028 1.1057 1.1028 1.103 1.5023 1.5021 1.1055 1.0994 1.1042 1.103 1.106 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 2 2 4 3 3 11 11 14 4 4 4 12 12 18 5 5 5 13 13 20 1 1 6 9 9 9 22 22 23 10 10 10 25 25 26 6 6 8 7 7 8 14 14 14 28 28 29 15 15 15 31 31 32 1 3 3 3 3 3 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 2 4 5 4 5 5 9 10 14 15 15 12 18 19 18 19 19 13 20 21 20 21 21 6 7 7 22 23 24 23 24 24 25 26 27 26 27 27 8 16 16 8 17 17 28 29 30 29 30 30 31 32 33 32 33 33 103.2471 108.201 110.0754 103.5824 119.4421 119.3172 94.724 118.3205 117.7665 115.0647 115.1198 116.1227 105.509 109.1629 107.7726 112.0586 111.7975 110.3117 105.603 108.7664 108.9753 111.9643 112.1914 109.2006 118.7401 115.4457 125.7812 109.6172 110.3102 110.9654 108.6013 108.5854 108.7065 109.5398 110.7132 110.8848 108.5656 108.461 108.6131 123.8961 117.5088 118.592 123.8325 117.6747 118.48 110.1993 110.2341 109.9206 109.3422 106.9555 110.132 110.3204 109.9527 110.2718 106.8326 110.5277 108.8643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 3 3 1 2 5 1 2 4 3 3 3 3 3 3 14 14 11 11 15 15 11 11 15 15 14 14 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 8 8 8 7 7 7 8 8 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 3 3 3 11 11 4 4 4 5 5 5 9 9 9 10 10 10 11 11 14 14 11 11 15 15 14 14 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 2 4 5 6 7 9 9 9 10 10 10 12 18 19 13 20 21 1 7 8 16 1 6 8 17 6 16 7 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 179.3296 -48.5209 51.7616 43.3898 -138.5794 -57.4267 68.5995 -163.7518 82.0187 -38.2605 -166.0002 -173.4507 -52.8507 66.9707 174.6609 -65.0057 53.9498 -178.6229 3.569 -3.8604 176.7839 -178.0521 -0.1805 -3.3397 177.9885 0.7995 -179.8513 3.0463 -178.292 -179.4677 -59.9296 60.604 61.8463 -178.6157 -58.0821 -62.5865 56.9515 177.4851 179.7998 -60.5046 60.1265 61.5844 -178.72 -58.0889 -61.6112 58.0844 178.7155 63.3259 -175.8942 -54.31 -116.0651 4.7149 126.2991 -46.6298 70.9479 -169.0008 134.6254 -107.7969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.21896099999987 AuxInfo=1/0/N:12,13,16,17,9,10,14,15,11,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.2,11.2,12.2,15.4,16.1/rA:33SS1P4OON2N2N2CCC3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;;s4;s5;s1s6s7;s9;s10;s6s8;s7s8;s14;s15;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.516403 0.000000 2.134681 1.964215 0.000000 3.050066 2.991198 1.635529 0.000000 3.050442 2.991177 1.635461 2.470254 0.000000 2.668918 5.179445 3.256331 2.911140 3.455074 0.000000 2.669033 5.705161 3.960190 4.538236 3.742612 2.399542 0.000000 4.462203 7.167960 5.216953 5.067867 4.771167 2.399552 2.399584 0.000000 3.574642 3.504059 2.651466 1.418283 3.840685 3.500009 5.383525 5.833558 0.000000 3.575632 3.504463 2.651597 3.840645 1.418091 4.413380 3.902245 5.285114 5.157142 0.000000 1.781976 4.812438 2.970324 3.326006 3.145176 1.342448 1.342336 2.680229 4.060417 3.747528 0.000000 4.861835 4.849870 3.946610 2.387838 4.797441 4.008080 6.230249 6.110417 1.513838 6.199668 4.932588 0.000000 4.862771 4.850157 3.946597 4.797117 2.387707 5.087848 4.485886 5.389750 6.199486 1.513799 4.583645 7.008359 0.000000 3.889973 6.384771 4.427934 3.977284 4.252203 1.342813 2.681041 1.342716 4.604903 5.091692 2.243483 4.790173 5.418426 0.000000 3.890102 6.790912 4.935257 5.210991 4.473915 2.681107 1.342851 1.342791 6.070751 4.684981 2.243483 6.650099 4.895699 2.244160 0.000000 5.080243 7.179570 5.291712 4.401958 5.152909 2.413639 4.171984 2.412902 4.806406 6.170617 3.612728 4.510117 6.378898 1.490945 3.612882 0.000000 5.079627 7.940121 6.181644 6.614634 5.541872 4.172085 2.412947 2.413833 7.533357 5.433555 3.612254 8.130232 5.394292 3.613423 1.490979 4.826707 0.000000 4.050481 3.075591 2.905674 2.064553 4.234051 4.493694 6.170367 6.841818 1.093478 5.452060 4.875339 2.143373 6.585061 5.651158 6.975526 5.894335 8.408306 0.000000 3.095807 3.889560 2.898433 2.061426 4.228506 3.174965 4.987247 5.561694 1.093760 5.445574 3.651753 2.149570 6.579745 4.358819 5.730115 4.686179 7.190752 1.778326 0.000000 3.098416 3.890010 2.899623 4.229904 2.062292 4.222732 3.188460 4.942355 5.446943 1.093624 3.276297 6.581411 2.149442 4.906137 4.111034 6.165123 4.752502 5.805277 5.519641 0.000000 4.052006 3.076240 2.905970 4.233971 2.064109 5.286623 4.829420 6.345949 5.452049 1.093490 4.599121 6.585078 2.142912 6.082758 5.716041 7.127818 6.441815 5.531976 5.804377 1.777793 0.000000 5.515219 5.495708 4.792357 3.343907 5.802473 4.784372 7.022065 6.901495 2.161387 7.184465 5.702333 1.093522 8.061687 5.562735 7.460078 5.191993 8.949453 2.489860 2.497285 7.515992 7.520301 0.000000 4.868621 5.474460 4.216784 2.647874 4.840653 3.425257 5.780700 5.307621 2.157852 6.239804 4.550889 1.095111 6.912412 3.975504 6.007049 3.497413 7.473100 3.058285 2.500852 6.554025 6.791272 1.779905 0.000000 5.514206 4.930868 4.217290 2.648197 4.840915 4.660681 6.813601 6.622511 2.158318 6.240125 5.567423 1.094934 6.912559 5.347313 7.190054 4.989259 8.635939 2.494820 3.063034 6.788327 6.556866 1.779995 1.759228 0.000000 5.516912 5.495822 4.792498 5.802296 3.343820 5.971209 5.004128 6.072756 7.184413 2.161434 5.311558 8.061785 1.093571 6.267735 5.418115 7.307328 5.661027 7.520214 7.514645 2.497026 2.489200 9.102807 7.979615 7.979541 0.000000 5.514554 4.931274 4.216848 4.839674 2.647591 5.569939 5.356142 5.998498 6.239091 2.158515 5.276158 6.911476 1.095039 5.887347 5.698611 6.646239 6.282894 6.556369 6.785978 3.063091 2.494838 7.978564 6.874439 6.645919 1.780207 0.000000 4.868815 5.474798 4.216801 4.840779 2.648125 4.587516 3.959729 4.506295 6.240061 2.157447 4.189948 6.913120 1.095192 4.678255 4.106845 5.615520 4.554474 6.791713 6.552307 2.500360 3.057732 7.980039 6.647345 6.876663 1.779952 1.759571 0.000000 5.179359 7.309844 5.506472 4.477030 5.675708 2.655628 4.664951 3.186808 4.549007 6.789424 3.923858 4.123707 7.178112 2.132052 4.278199 1.094258 5.548705 5.632975 4.295701 6.757360 7.679817 4.610313 3.083066 4.760783 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0.92337 0.92512 0.88598 0.20601 0.19681 0.14262 1.17444 0.81403 0.79223 0.30198 0.85589 0.88672 0.80642 0.16420 0.04889 0.11625 1.17445 0.81403 0.79091 0.30711 0.90824 0.85675 0.78347 0.03672 0.12745 0.18497 1.17413 0.81426 0.72844 0.69909 0.95864 0.88809 0.91697 0.22580 0.16427 0.18735 1.17414 0.81426 0.72874 0.69460 0.89068 0.92556 0.94681 0.17062 0.19258 0.21092 0.51834 0.25019 0.51880 0.26167 0.51971 0.25341 0.51776 0.24656 0.51156 0.27714 0.51279 0.24832 0.51196 0.25400 0.51110 0.27422 0.51144 0.25014 0.51260 0.26402 0.50823 0.25012 0.50964 0.23578 0.50660 0.23727 0.50791 0.24389 0.50781 0.24472 0.50932 0.23676 -3.4450 1.2822 1.1107 3.8400 -129.9727 -110.9373 -128.5882 9.1972 2.2670 -4.3764 -6.8066 12.2288 -5.4222 9.1972 2.2670 -4.3764 -206.8310 49.8991 66.9447 -45.9409 39.2871 16.6475 -56.3046 25.0205 37.6455 -6.5313 -4298.6082 -2210.8488 -948.5273 295.3291 206.0750 108.9079 -76.7195 137.3406 -53.1666 -1064.3489 -883.5168 -547.1533 -41.3149 35.6733 33.8543 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 0 277.21896099999987 AuxInfo=1/0/N:16,17,14,15,11,8,6,7,1;12,13,9,10,4,5,3,2/E:(1,2)(3,4)(7,8);(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.2,7.2,8.2,9.1;8.1/rA:33S1S1POON2N2N2CCC3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;;s4;s5;s1s6s7;s9;s10;s6s8;s7s8;s14;s15;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.589123 0.000000 2.362585 2.062862 0.000000 3.364535 3.269750 1.718053 0.000000 3.237520 3.275310 1.727174 2.534482 0.000000 2.756562 5.396407 3.446834 3.117175 3.644263 0.000000 2.710166 6.107427 4.447825 4.962508 4.389526 2.424150 0.000000 4.548449 7.584659 5.613622 5.406249 5.295315 2.423530 2.423646 0.000000 3.741084 3.882433 2.760552 1.494332 3.954997 3.391068 5.418334 5.752899 0.000000 3.880114 3.611285 2.761827 3.957673 1.495798 4.814165 4.904531 6.133416 5.338569 0.000000 1.829992 5.072820 3.303354 3.652027 3.528474 1.361507 1.361836 2.718930 4.058710 4.369245 0.000000 5.142126 5.154824 4.030457 2.403501 4.872929 4.117651 6.424066 6.218587 1.524865 6.330348 5.105965 0.000000 5.119790 5.031969 4.038775 4.857608 2.406397 5.458082 5.525344 6.337019 6.322550 1.525161 5.173638 7.074498 0.000000 4.011291 6.704012 4.696423 4.204738 4.558061 1.374212 2.744480 1.371930 4.472084 5.655137 2.308122 4.852416 5.991870 0.000000 3.980685 7.283130 5.465664 5.672644 5.192390 2.744601 1.373729 1.373358 6.093568 5.778600 2.308697 6.847578 6.112030 2.329692 0.000000 5.213123 7.430643 5.426821 4.478386 5.260860 2.460137 4.246402 2.472167 4.598230 6.505902 3.684156 4.484305 6.692399 1.502254 3.712049 0.000000 5.165260 8.519548 6.796502 7.137105 6.408575 4.246199 2.461768 2.471828 7.582648 6.758382 3.686251 8.345037 6.951498 3.710521 1.502123 4.943786 0.000000 4.000639 3.418870 2.935104 2.131954 4.402027 4.293028 6.077565 6.698240 1.107230 5.637710 4.733200 2.195296 6.771570 5.469069 6.901443 5.685035 8.360977 0.000000 3.225346 4.334953 3.025710 2.112533 4.220524 2.711265 4.676267 5.033683 1.105222 5.572336 3.355366 2.190510 6.583365 3.815648 5.326719 4.110896 6.793343 1.815780 0.000000 3.414887 3.839034 3.022861 4.430417 2.127884 4.721075 4.299062 5.870762 5.671992 1.106882 3.982650 6.813091 2.194118 5.575105 5.283364 6.636067 6.133945 5.952397 5.711292 0.000000 4.369790 3.111771 2.936785 4.226506 2.130106 5.621110 5.812440 7.142844 5.556961 1.106265 5.184039 6.574130 2.196469 6.575730 6.778758 7.373779 7.778885 5.657494 5.932065 1.804004 0.000000 5.732611 5.851902 4.892323 3.380508 5.889622 4.724889 7.007013 6.746158 2.163355 7.336538 5.713335 1.105761 8.140732 5.401706 7.398676 4.960149 8.874502 2.544467 2.544347 7.751760 7.560591 0.000000 5.272442 5.768349 4.316123 2.640912 4.829190 3.679689 6.087277 5.513606 2.170154 6.322617 4.854125 1.103045 6.879049 4.145474 6.308699 3.547252 7.783458 3.105571 2.517756 6.805153 6.726845 1.793750 0.000000 5.783572 5.133198 4.259230 2.656321 4.985550 4.950764 7.212710 7.049188 2.178251 6.379536 5.885639 1.102805 7.052910 5.686872 7.672602 5.268332 9.171194 2.539611 3.106975 7.009032 6.489767 1.793377 1.792530 0.000000 5.825022 5.611404 4.895897 5.877229 3.382537 6.412495 6.176093 7.143714 7.329366 2.162602 5.982703 8.138147 1.105733 6.930652 6.784252 7.703246 7.456159 7.707812 7.575930 2.540282 2.543475 9.198456 7.974850 8.095258 0.000000 5.744599 5.204546 4.272398 4.798359 2.654643 5.833968 6.286317 6.833208 6.292645 2.175310 5.777920 6.853312 1.102773 6.337056 6.800312 6.812087 7.733593 6.744313 6.710949 3.108083 2.537542 7.949667 6.653447 6.679251 1.793105 0.000000 5.061796 5.666636 4.332039 4.977865 2.654079 4.979355 4.932193 5.500679 6.393696 2.177630 4.738326 7.081158 1.102981 5.299728 5.323255 6.011885 6.090007 6.991734 6.517909 2.537186 3.111213 8.130207 6.731977 7.181339 1.792096 1.791404 0.000000 5.427714 7.583681 5.689335 4.581537 5.829973 2.787565 4.753595 3.174936 4.338314 7.165715 4.063244 4.079215 7.509806 2.150769 4.329831 1.105513 5.576728 5.385541 3.772424 7.293647 7.950800 4.326586 3.191058 4.973413 8.546500 7.602841 6.917695 0.000000 6.112178 8.450906 6.419673 5.525294 6.084554 3.375497 4.744581 2.546585 5.692101 7.230393 4.451961 5.497798 7.241950 2.146565 3.913732 1.099360 4.891395 6.781670 5.200744 7.333840 8.160471 5.933499 4.505502 6.239063 8.204444 7.367092 6.446482 1.798841 0.000000 5.314188 7.027886 5.041801 3.935885 4.733865 2.720879 4.722528 3.230489 4.249120 6.031498 3.987321 3.979267 6.126648 2.146271 4.365560 1.104229 5.652385 5.355118 4.027256 6.337191 6.844600 4.620431 2.974495 4.589514 7.178805 6.092715 5.520987 1.775807 1.806532 0.000000 5.210244 8.689723 7.120265 7.589706 6.930647 4.726608 2.681082 3.276175 7.922212 7.222952 3.972245 8.799331 7.580113 4.393795 2.150298 5.696037 1.103019 8.603934 7.058066 6.481781 8.177979 9.255580 8.336526 9.670867 8.032588 8.427315 6.806799 6.188777 5.728702 6.458712 0.000000 5.432037 8.578254 6.907848 7.402223 6.293735 4.756044 2.841366 3.119072 8.037444 6.421896 4.093163 8.839592 6.457686 4.296278 2.147916 5.525404 1.106025 8.799104 7.348631 5.762290 7.458658 9.470117 8.281536 9.579507 6.834316 7.297036 5.566274 6.289225 5.459799 6.080742 1.773834 0.000000 6.064949 9.404787 7.592704 7.739185 7.163798 4.740802 3.371047 2.555201 8.119882 7.605672 4.448484 8.721427 7.682232 3.915148 2.147124 4.898320 1.099627 8.970877 7.315653 7.066304 8.654973 9.202076 8.057496 9.570262 8.221686 8.387149 6.748930 5.517989 4.613982 5.695638 1.810102 1.794141 0.000000 0.4284019 0.2356614 0.1973385 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= 215 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 51762 LenC2= 9331 LenP2D= 27834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.22D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1802.99042807801 -1802.89411565395 0.096312424057 -1803.36099936566 -0.466883711709 -1803.42460920475 -0.063609839082 -1803.47690793930 -0.052298734553 -1803.48503379398 -0.008125854681 -1803.48559029481 -0.000556500834 -1803.48571698454 -0.000126689730 -1803.48573256050 -0.000015575956 -1803.48615713253 -0.000424572030 -1803.48615686101 0.000000271521 -1803.48615777169 -0.000000910683 -1803.48615797943 -0.000000207740 -1803.48615802334 -0.000000043914 -1803.48615802885 -0.000000005507 -1803.48615802905 -0.000000000194 -1803.48615802905 -0.000000000005 -1803.48615802899 0.000000000063 -1803.48615803 18 1.798968992082e+03 -7.740057951749e+03 2.396217991555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023162. IVT= 175008 IEndB= 175008 NGot= 4160749568 MDV= 3831574835 LenX= 3831574835 LenY= 3831523318 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35535491e+00 5.04469234e-01 4.36972084e-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 16 16 15 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007002673 -0.007452449 -0.049516318 0.040541682 -0.020152745 -0.022536494 0.030418405 -0.003784613 -0.002057753 -0.017096767 0.014173858 0.040422277 -0.025452221 0.016116673 0.039218810 0.009199969 0.003539555 -0.009402690 0.010817729 -0.008769871 -0.010496959 -0.006871913 0.001383300 0.005121688 0.011629718 0.025189887 -0.011155798 -0.007521691 -0.032186412 -0.000771369 0.007041281 -0.001863698 -0.001529087 -0.004983334 -0.001632733 0.008346027 -0.001320343 0.007046267 0.006331695 -0.000750170 0.037352947 0.028193478 -0.040951063 -0.022151910 -0.000975340 -0.004266034 0.005933229 0.001629419 -0.007809719 0.001289562 -0.001813414 0.009184683 -0.003867845 -0.003960462 -0.004547600 0.001960080 -0.009151211 -0.005525244 -0.002188425 -0.008859357 0.008608084 -0.004121200 -0.003894378 0.003340002 0.004619827 -0.004035971 -0.005907607 0.001909676 -0.000294373 0.004661060 -0.000866522 0.004305924 -0.000992896 -0.006417608 -0.001839432 0.004306647 -0.000821181 0.004168301 -0.006232383 0.002040761 0.000595415 0.005453156 0.004659081 -0.001844284 -0.003934863 -0.001795824 0.001322774 0.006336208 0.000799337 0.004363136 0.000430600 -0.004992783 -0.005097397 0.000305203 -0.007675593 0.001500905 -0.001107904 0.002727372 0.003712240 0.049516318 0.013808126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1803.52857032295 -1803.52858526768 -0.000014944726 -1803.52858524782 0.000000019857 -1803.52858534415 -0.000000096326 -1803.52858538989 -0.000000045746 -1803.52858539153 -0.000000001640 -1803.52858539170 -0.000000000162 -1803.52858539165 0.000000000048 -1803.52858539171 -0.000000000064 -1803.52858539 9 1.797226316478e+03 -7.581497958105e+03 2.318448494659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023162. IVT= 175008 IEndB= 175008 NGot= 4160749568 MDV= 3831574835 LenX= 3831574835 LenY= 3831523318 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.112918 -88.070597 -76.500899 -18.806557 -18.805804 -14.030014 -14.029869 -14.025184 -10.019762 -10.006079 -10.006050 -9.964058 -9.961254 -9.907913 -9.907069 -9.898542 -9.897487 -7.713357 -7.671118 -6.471166 -5.736419 -5.731829 -5.723105 -5.697557 -5.683885 -5.683457 -4.687853 -4.687262 -4.686536 -0.970860 -0.963798 -0.938520 -0.851454 -0.848851 -0.727006 -0.705030 -0.702035 -0.690405 -0.681333 -0.668808 -0.590093 -0.579763 -0.576075 -0.560925 -0.526703 -0.521593 -0.464393 -0.454623 -0.437161 -0.433192 -0.429535 -0.420740 -0.393868 -0.385939 -0.380550 -0.375868 -0.373724 -0.371241 -0.359045 -0.356774 -0.352530 -0.344887 -0.342598 -0.333031 -0.321548 -0.318813 -0.311625 -0.305810 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 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 H 1S|2S|19 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S 0.74115 1.22717 0.98006 1.00610 1.08901 0.90342 1.78994 1.80709 1.79556 0.21235 0.20979 0.21198 0.58553 0.80623 0.64904 0.36728 0.86448 0.67794 0.74115 1.22721 0.97901 1.00900 1.08478 0.92471 1.79001 1.80144 1.80134 0.21325 0.21147 0.21131 0.57842 0.72238 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AuxInfo=1/0/N:16,17,14,15,11,8,6,7,1;12,13,9,10,4,5,3,2/E:(1,2)(3,4)(7,8);(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.2,7.2,8.2,9.1;8.1/rA:33S1S1POON2N2N2CCC3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;;s4;s5;s1s6s7;s9;s10;s6s8;s7s8;s14;s15;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000035549 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H16N3O2PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.21896099999987 0 1 AuxInfo=1/0/N:16,17,14,15,11,8,6,7,1;12,13,9,10,4,5,3,2/E:(1,2)(3,4)(7,8);(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.2,7.2,8.2,9.1;8.1/rA:33S1S1POON2N2N2CCC3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;;s4;s5;s1s6s7;s9;s10;s6s8;s7s8;s14;s15;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23879.inp" -scrdir="/scratch/" chk=000035549-Freq.chk nprocshared=8 mem=31GB #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 000035549 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 32 32 31 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000357 0.000063 0.099753 0.030035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.805216e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1662.2945037696 226 508 226 77 77 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 33 33 33 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 0 277.21896099999987 AuxInfo=1/0/N:16,17,14,15,11,8,6,7,1;12,13,9,10,4,5,3,2/E:(1,2)(3,4)(7,8);(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.2,7.2,8.2,9.1;8.1/rA:33S1S1POON2N2N2CCC3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;;s4;s5;s1s6s7;s9;s10;s6s8;s7s8;s14;s15;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.589123 0.000000 2.362585 2.062862 0.000000 3.364535 3.269750 1.718052 0.000000 3.237521 3.275309 1.727173 2.534481 0.000000 2.756562 5.396407 3.446834 3.117176 3.644263 0.000000 2.710165 6.107427 4.447825 4.962508 4.389526 2.424151 0.000000 4.548449 7.584659 5.613621 5.406249 5.295315 2.423530 2.423646 0.000000 3.741084 3.882434 2.760552 1.494333 3.954997 3.391068 5.418333 5.752899 0.000000 3.880115 3.611285 2.761827 3.957673 1.495798 4.814166 4.904531 6.133415 5.338570 0.000000 1.829993 5.072820 3.303354 3.652027 3.528474 1.361507 1.361835 2.718930 4.058710 4.369244 0.000000 5.142127 5.154824 4.030457 2.403502 4.872930 4.117651 6.424067 6.218588 1.524865 6.330349 5.105966 0.000000 5.119790 5.031969 4.038775 4.857608 2.406397 5.458082 5.525344 6.337018 6.322550 1.525161 5.173637 7.074498 0.000000 4.011291 6.704012 4.696423 4.204739 4.558061 1.374212 2.744480 1.371930 4.472084 5.655137 2.308122 4.852417 5.991869 0.000000 3.980686 7.283130 5.465664 5.672644 5.192390 2.744601 1.373730 1.373357 6.093568 5.778601 2.308697 6.847578 6.112030 2.329692 0.000000 5.213124 7.430643 5.426820 4.478386 5.260861 2.460138 4.246403 2.472168 4.598230 6.505902 3.684156 4.484305 6.692399 1.502255 3.712050 0.000000 5.165260 8.519548 6.796502 7.137106 6.408576 4.246199 2.461768 2.471828 7.582648 6.758383 3.686252 8.345038 6.951498 3.710521 1.502123 4.943787 0.000000 4.000639 3.418871 2.935104 2.131955 4.402027 4.293028 6.077565 6.698240 1.107229 5.637710 4.733200 2.195296 6.771570 5.469069 6.901443 5.685034 8.360977 0.000000 3.225347 4.334953 3.025710 2.112533 4.220524 2.711266 4.676267 5.033683 1.105221 5.572336 3.355367 2.190510 6.583365 3.815648 5.326720 4.110896 6.793344 1.815779 0.000000 3.414888 3.839034 3.022862 4.430417 2.127885 4.721076 4.299062 5.870762 5.671992 1.106882 3.982650 6.813092 2.194119 5.575106 5.283365 6.636068 6.133946 5.952397 5.711292 0.000000 4.369791 3.111771 2.936786 4.226506 2.130106 5.621110 5.812440 7.142844 5.556961 1.106265 5.184039 6.574131 2.196469 6.575730 6.778759 7.373780 7.778885 5.657495 5.932065 1.804004 0.000000 5.732612 5.851902 4.892323 3.380508 5.889622 4.724889 7.007014 6.746158 2.163355 7.336538 5.713336 1.105761 8.140733 5.401706 7.398676 4.960149 8.874503 2.544466 2.544347 7.751761 7.560592 0.000000 5.272442 5.768350 4.316123 2.640913 4.829190 3.679689 6.087277 5.513606 2.170154 6.322617 4.854125 1.103046 6.879049 4.145474 6.308699 3.547251 7.783458 3.105572 2.517756 6.805153 6.726846 1.793751 0.000000 5.783572 5.133199 4.259230 2.656321 4.985550 4.950764 7.212710 7.049188 2.178251 6.379537 5.885639 1.102805 7.052909 5.686872 7.672602 5.268332 9.171195 2.539612 3.106975 7.009033 6.489767 1.793377 1.792531 0.000000 5.825023 5.611404 4.895897 5.877229 3.382538 6.412496 6.176092 7.143714 7.329367 2.162601 5.982703 8.138148 1.105734 6.930653 6.784253 7.703246 7.456159 7.707813 7.575930 2.540282 2.543475 9.198456 7.974850 8.095258 0.000000 5.744600 5.204547 4.272399 4.798359 2.654643 5.833969 6.286318 6.833209 6.292646 2.175310 5.777920 6.853312 1.102773 6.337057 6.800313 6.812088 7.733594 6.744314 6.710949 3.108084 2.537542 7.949668 6.653447 6.679251 1.793105 0.000000 5.061796 5.666636 4.332039 4.977865 2.654080 4.979355 4.932193 5.500678 6.393696 2.177630 4.738325 7.081158 1.102980 5.299728 5.323254 6.011885 6.090007 6.991734 6.517909 2.537186 3.111213 8.130207 6.731976 7.181338 1.792096 1.791404 0.000000 5.427714 7.583681 5.689335 4.581537 5.829973 2.787565 4.753596 3.174936 4.338314 7.165715 4.063245 4.079215 7.509806 2.150770 4.329831 1.105513 5.576729 5.385541 3.772424 7.293647 7.950801 4.326587 3.191058 4.973413 8.546500 7.602841 6.917695 0.000000 6.112179 8.450907 6.419673 5.525295 6.084555 3.375497 4.744581 2.546586 5.692101 7.230393 4.451961 5.497799 7.241949 2.146565 3.913731 1.099361 4.891395 6.781671 5.200744 7.333841 8.160471 5.933500 4.505502 6.239064 8.204444 7.367093 6.446482 1.798842 0.000000 5.314188 7.027887 5.041801 3.935886 4.733865 2.720879 4.722528 3.230489 4.249121 6.031498 3.987321 3.979267 6.126647 2.146271 4.365559 1.104229 5.652385 5.355118 4.027257 6.337191 6.844600 4.620432 2.974495 4.589514 7.178806 6.092715 5.520986 1.775807 1.806532 0.000000 5.210243 8.689722 7.120264 7.589706 6.930647 4.726607 2.681081 3.276175 7.922212 7.222952 3.972245 8.799331 7.580113 4.393795 2.150298 5.696037 1.103018 8.603934 7.058066 6.481781 8.177978 9.255580 8.336526 9.670867 8.032587 8.427315 6.806798 6.188777 5.728701 6.458712 0.000000 5.432037 8.578254 6.907848 7.402223 6.293735 4.756044 2.841366 3.119072 8.037443 6.421895 4.093163 8.839592 6.457686 4.296277 2.147916 5.525404 1.106025 8.799103 7.348631 5.762290 7.458658 9.470117 8.281535 9.579506 6.834315 7.297036 5.566273 6.289225 5.459798 6.080742 1.773834 0.000000 6.064948 9.404787 7.592703 7.739185 7.163798 4.740801 3.371047 2.555201 8.119881 7.605671 4.448483 8.721426 7.682231 3.915148 2.147124 4.898320 1.099626 8.970876 7.315653 7.066305 8.654973 9.202075 8.057495 9.570261 8.221686 8.387149 6.748929 5.517989 4.613982 5.695637 1.810101 1.794141 0.000000 C9H16N3O2PS2 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 0 277.21896099999987 AuxInfo=1/0/N:16,17,14,15,11,8,6,7,1;12,13,9,10,4,5,3,2/E:(1,2)(3,4)(7,8);(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.2,7.2,8.2,9.1;8.1/rA:33S1S1POON2N2N2CCC3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;;s4;s5;s1s6s7;s9;s10;s6s8;s7s8;s14;s15;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4284019 0.2356614 0.1973385 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= 10731 NPrTT= 51762 LenC2= 9331 LenP2D= 27834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.22D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1803.04393413520 -1802.85246868438 0.191465450821 -1803.31986699571 -0.467398311332 -1803.32069803494 -0.000831039229 -1803.49049836955 -0.169800334606 -1803.52381659860 -0.033318229049 -1803.52704164582 -0.003225047222 -1803.52820166430 -0.001160018477 -1803.52829613190 -0.000094467606 -1803.52830524875 -0.000009116854 -1803.52838107939 -0.000075830636 -1803.52838042770 0.000000651689 -1803.52838176141 -0.000001333712 -1803.52838209343 -0.000000332020 -1803.52838216363 -0.000000070200 -1803.52838216705 -0.000000003420 -1803.52838216786 -0.000000000803 -1803.52838216795 -0.000000000088 -1803.52838216796 -0.000000000010 -1803.52838216796 -0.000000000008 -1803.52838217 20 1.797227288602e+03 -7.581499799702e+03 2.318449625162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023534. IVT= 175380 IEndB= 175380 NGot= 4160749568 MDV= 3831574463 LenX= 3831574463 LenY= 3831522946 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858029. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 6.99D+02 1.20D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 3.32D+02 3.91D+00. 99 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.74D+00 1.84D-01. 99 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 7.23D-04 2.08D-03. 69 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.22D-07 2.19D-05. 12 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.01D-11 5.19D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.24D-15 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 480 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.017 3.343 185.419 -15.688 14.491 152.320 538.939 2.549 313.704 -49.624 65.376 323.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1621.800S Fri May 5 13:45:19 2017 -88.11288 -88.07058 -76.50087 -18.80656 -18.80579 -14.03000 -14.02985 -14.02517 -10.01975 -10.00606 -10.00604 -9.96407 -9.96126 -9.90791 -9.90706 -9.89855 -9.89749 -7.71332 -7.67110 -6.47115 -5.73638 -5.73179 -5.72306 -5.69754 -5.68387 -5.68344 -4.68784 -4.68725 -4.68652 -0.97086 -0.96378 -0.93852 -0.85145 -0.84884 -0.72700 -0.70502 -0.70203 -0.69041 -0.68133 -0.66880 -0.59009 -0.57976 -0.57607 -0.56093 -0.52670 -0.52159 -0.46439 -0.45461 -0.43715 -0.43319 -0.42954 -0.42073 -0.39387 -0.38593 -0.38055 -0.37586 -0.37373 -0.37124 -0.35904 -0.35677 -0.35253 -0.34489 -0.34260 -0.33304 -0.32155 -0.31880 -0.31161 -0.30581 -0.29356 -0.28940 -0.25685 -0.25522 -0.23947 -0.22928 -0.22612 -0.21902 -0.21683 -0.12315 -0.09730 -0.08571 -0.03995 -0.03042 -0.01087 0.02751 0.03604 0.06798 0.07834 0.08867 0.09425 0.09458 0.10702 0.10973 0.11370 0.12590 0.14004 0.14351 0.15154 0.15675 0.16102 0.16263 0.16368 0.16903 0.17407 0.17869 0.18205 0.18578 0.18753 0.18780 0.20010 0.21249 0.22417 0.23284 0.24229 0.24867 0.25289 0.25670 0.26530 0.26963 0.27920 0.28444 0.28571 0.29127 0.29467 0.30566 0.32019 0.33378 0.34571 0.35200 0.35615 0.36768 0.38062 0.38586 0.39373 0.40137 0.40973 0.41440 0.43102 0.43593 0.45809 0.47603 0.48820 0.50704 0.51779 0.53065 0.54074 0.55246 0.56002 0.57595 0.58208 0.59484 0.61608 0.62937 0.63560 0.64756 0.66330 0.69423 0.70502 0.72632 0.74499 0.77509 0.78674 0.80205 0.81290 0.83950 0.85334 0.86009 0.86325 0.88296 0.89828 0.90320 0.91474 0.92800 0.94227 0.95858 0.99482 1.01672 1.02805 1.03522 1.06164 1.06262 1.07060 1.07857 1.08842 1.09200 1.11096 1.13662 1.14601 1.16550 1.23563 1.25077 1.26454 1.27850 1.30992 1.40808 1.44641 1.54509 1.61942 4.59913 4.64460 4.75820 5.09939 5.11546 5.13017 5.13070 5.18195 5.21852 6.25215 7.27361 7.42550 22.41066 22.41978 22.42121 22.47027 22.48095 22.61064 22.61161 22.61640 22.62169 31.45510 31.51114 31.51829 41.41898 41.47689 166.61636 191.45921 191.67539 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 S S P O O N N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.075573 -0.216024 0.648153 -0.448632 -0.461892 0.047072 0.044687 -0.049478 -0.205282 -0.217762 -0.332228 -0.662167 -0.651048 0.075475 0.052128 -0.748286 -0.740979 0.224311 0.244222 0.228354 0.236322 0.209991 0.237906 0.236269 0.211775 0.237164 0.232573 0.240440 0.253896 0.252160 0.247629 0.246890 0.250789 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 S S P O O N N N C C C C C C C C C 0.075573 -0.216024 0.648153 -0.448632 -0.461892 0.047072 0.044687 -0.049478 0.263251 0.246914 -0.332228 0.022000 0.030464 0.075475 0.052128 -0.001790 0.004329 0.00000 -1.03967127e+00 3.23283165e-01 7.09788511e-01 2.67017114e+02 3.34299041e+00 1.85418854e+02 -1.56884139e+01 1.44907704e+01 1.52320322e+02 -40.8958 -14.8848 -10.2671 -7.2746 -5.5329 -0.0016 -0.0009 -0.0009 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