Gaussian 09 GINC-KIMIK2075 CBGUSER 000296165 EM64L-G09RevD.01 17-Apr-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 254.17609999999985 0 1 AuxInfo=1/0/N:14,19,18,16,15,9,10,7,8,17,6,5,12,11,13,20,4,1,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1,20.1/rA:33O1OO1N2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4;s11;s1s5;s6;s11;s12;s4s13;s15;s16s18;s2s3s12;s7;s8;s9;s10;s14;s14;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11674.inp" -scrdir="/scratch/" chk=000296165.chk nprocshared=4 mem=3GB #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 000296165 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 14 14 14 15 15 16 16 17 18 18 19 13 20 33 20 11 17 7 8 13 9 10 14 9 21 10 22 23 24 12 15 16 20 17 25 26 27 18 28 19 29 30 19 31 32 1.2088 1.3759 0.9979 1.2132 1.4243 1.2841 1.4032 1.407 1.484 1.4059 1.4056 1.4922 1.3942 1.0911 1.393 1.0948 1.0883 1.0886 1.4124 1.4137 1.4088 1.4743 1.5234 1.099 1.0986 1.1015 1.3904 1.091 1.3906 1.0941 1.1074 1.4038 1.0915 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 11 7 7 8 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 4 4 12 11 11 16 1 1 5 6 6 6 25 25 26 11 11 18 12 12 19 4 4 13 15 15 19 16 16 18 2 2 3 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 33 17 8 13 13 10 14 14 9 21 21 10 22 22 7 23 23 8 24 24 12 15 15 16 20 20 5 17 17 25 26 27 26 27 27 18 28 28 19 29 29 13 30 30 19 31 31 18 32 32 3 12 12 112.0213 125.4084 119.4044 122.6198 117.9702 119.4838 120.2617 120.2491 120.2472 120.3479 119.4024 120.4344 119.0955 120.4699 120.3175 119.9108 119.7713 120.1085 120.0623 119.8286 124.5831 115.6555 119.3829 119.5461 121.8335 118.6134 123.6517 119.664 116.5683 112.4682 112.5825 110.5947 106.9111 106.9429 107.0077 120.1278 119.2432 120.6171 120.5529 118.9234 120.5236 117.9026 128.6136 113.4336 120.5171 119.8207 119.6595 119.8155 120.2278 119.9559 119.1209 111.4375 129.4003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 17 17 11 11 8 8 13 13 7 7 13 13 7 7 8 8 10 10 14 14 9 9 14 14 9 9 9 10 10 10 5 5 21 21 5 5 22 22 4 4 15 15 4 4 12 12 11 11 20 20 11 11 16 16 1 1 5 5 11 11 28 28 12 12 29 29 15 15 31 31 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 20 20 11 11 17 17 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 12 12 15 13 30 9 21 9 21 10 22 10 22 1 17 1 17 7 23 7 23 8 24 8 24 25 26 27 25 26 27 6 23 6 23 6 24 6 24 16 20 16 20 18 28 18 28 19 29 19 29 2 3 2 3 4 30 4 30 19 31 19 31 18 32 18 32 16 32 16 32 2.1324 -179.9862 56.1699 -130.9643 -177.2573 -0.0198 0.5767 -178.8431 179.6979 0.2781 -0.7605 179.1027 -179.9224 -0.0592 -168.5048 15.4326 10.6283 -165.4343 -0.3261 179.4549 -179.4773 0.3037 0.1435 -179.5755 179.2949 -0.4242 -150.0951 -29.2364 90.4136 30.7602 151.6189 -88.7311 -0.0367 -179.818 179.3886 -0.3928 0.4013 -179.8791 -179.4601 0.2596 169.9691 -11.0067 -2.6493 176.3749 -172.2861 6.4624 0.975 179.7235 2.6361 -177.4835 -176.4195 3.4609 145.518 -36.8773 -35.449 142.1557 93.6034 -84.0442 -90.1683 92.1841 0.7601 -179.8456 -177.971 1.4233 -0.9099 179.4306 179.2116 -0.4479 -0.8023 178.8581 179.8024 -0.5372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 198 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= 55737 LenC2= 9051 LenP2D= 29124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.62D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00320 0.00464 0.01014 0.01419 0.01519 0.01625 0.01749 0.01868 0.01970 0.01987 0.02030 0.02061 0.02077 0.02087 0.02095 0.02102 0.02120 0.02127 0.02139 0.02154 0.02164 0.02195 0.02607 0.03549 0.04104 0.06151 0.06195 0.07185 0.07350 0.14575 0.15584 0.15892 0.15980 0.15999 0.16002 0.16007 0.16013 0.16016 0.16039 0.16078 0.16112 0.16377 0.19269 0.21715 0.22028 0.22403 0.22918 0.23714 0.23978 0.24349 0.24716 0.25475 0.25972 0.26066 0.26676 0.27811 0.30830 0.32931 0.33439 0.33553 0.33770 0.33879 0.34240 0.34301 0.34354 0.34610 0.34681 0.34719 0.34958 0.35004 0.35193 0.35363 0.37728 0.39563 0.41066 0.41174 0.41660 0.43187 0.44102 0.44686 0.45308 0.46178 0.46351 0.46790 0.47262 0.47921 0.48505 0.52900 0.66389 0.70975 0.77830 1.00425 RFO step: Lambda=-4.72966971D-07. 1 2 3 0.00123684 0.00000160 0.00000000 0.00000150 0.00000027 0.00000027 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 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 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 2.41212 2.66243 1.87925 2.37458 2.66748 2.46097 2.68829 2.69392 2.80675 2.67946 2.69293 2.86639 2.66656 2.06557 2.65097 2.06982 2.07168 2.07296 2.71247 2.69333 2.68339 2.79929 2.85233 2.08977 2.08403 2.09225 2.66019 2.06968 2.66011 2.06552 2.09647 2.67532 2.07031 2.06811 1.88929 2.13972 2.07938 2.14772 2.05539 2.06406 2.11752 2.10155 2.08928 2.10262 2.09128 2.10343 2.06352 2.11623 2.12094 2.08268 2.07957 2.10921 2.08258 2.09140 2.11859 2.08705 2.07319 2.08431 2.10263 2.09602 2.13688 2.00301 2.14328 1.94250 1.94887 1.93637 1.88689 1.86534 1.88049 2.10883 2.07097 2.10271 2.11464 2.06176 2.10676 2.16199 2.14702 1.97034 2.10084 2.08548 2.09685 2.08456 2.09766 2.10097 2.10225 1.95872 2.22221 -0.01063 3.13232 2.30666 -0.93637 2.92594 -0.11490 0.00327 -3.13623 3.10387 -0.03563 -0.01123 3.12893 -3.11400 0.02616 -2.92792 0.21963 0.17321 -2.96243 -0.00538 3.13640 -3.13552 0.00625 -0.00267 3.14053 3.12759 -0.01240 -2.23600 -0.12557 1.97248 0.91728 3.02771 -1.15742 0.00503 -3.13674 -3.13864 0.00277 0.01100 -3.13221 -3.12912 0.01086 3.03950 -0.12467 -0.00145 3.11757 -3.04250 0.05966 0.00030 3.10246 0.00132 3.13610 -3.11778 0.01700 3.00208 -0.13804 -0.16224 2.98083 -2.61725 0.43266 0.51882 -2.71446 0.00101 3.14016 -3.10043 0.03872 -0.00001 -3.14142 -3.13462 0.00716 -0.00116 3.14025 -3.14029 0.00112 0.00001 0.00002 0.00000 -0.00007 0.00004 0.00006 0.00002 -0.00004 0.00000 0.00008 -0.00009 -0.00002 -0.00012 0.00001 0.00011 0.00000 0.00001 -0.00001 -0.00004 -0.00004 -0.00001 0.00002 -0.00005 0.00000 0.00009 -0.00007 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00008 0.00000 -0.00003 0.00004 0.00000 -0.00021 0.00021 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00003 0.00006 -0.00008 -0.00006 -0.00002 0.00009 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 0.00001 0.00002 0.00003 0.00004 0.00006 -0.00002 0.00000 0.00004 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 -0.00002 0.00014 -0.00022 -0.00006 0.00010 -0.00009 -0.00010 0.00013 -0.00006 0.00005 -0.00001 0.00000 0.00008 0.00000 0.00002 0.00000 0.00010 0.00004 0.00003 -0.00010 0.00004 -0.00016 -0.00002 0.00020 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00001 -0.00015 0.00019 0.00003 -0.00004 0.00002 -0.00002 0.00008 -0.00007 -0.00003 -0.00003 0.00006 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00002 0.00018 -0.00014 -0.00004 -0.00001 0.00003 -0.00001 -0.00003 -0.00011 0.00014 0.00031 0.00011 -0.00071 0.00065 0.00010 -0.00047 0.00003 -0.00006 0.00003 0.00003 -0.00003 0.00000 -0.00006 0.00000 0.00005 0.00001 -0.00004 0.00004 -0.00002 -0.00002 0.00004 0.00000 0.00003 -0.00003 0.00005 -0.00004 -0.00056 -0.00054 -0.00020 0.00007 -0.00038 -0.00031 -0.00006 0.00001 0.00020 0.00047 -0.00010 0.00017 0.00015 0.00030 0.00047 0.00062 0.00054 0.00066 0.00191 0.00203 -0.00073 -0.00063 -0.00208 -0.00198 -0.02003 -0.01890 -0.01990 -0.01864 -0.01750 -0.01850 0.00001 -0.00011 -0.00006 -0.00018 0.00037 0.00027 0.00008 -0.00002 0.00015 0.00029 0.00014 0.00028 -0.00007 -0.00001 -0.00005 0.00002 -0.00006 -0.00008 -0.00020 -0.00022 0.00080 0.00070 0.00094 0.00085 -0.00009 -0.00034 -0.00023 -0.00048 -0.00013 0.00005 -0.00019 -0.00001 -0.00011 -0.00011 -0.00009 -0.00009 0.00020 0.00021 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00023 0.00041 0.00017 -0.00004 0.00000 0.00016 -0.00001 -0.00010 -0.00011 -0.00018 -0.00001 0.00009 -0.00001 0.00000 -0.00004 -0.00014 -0.00010 -0.00004 0.00015 -0.00015 0.00017 0.00020 -0.00035 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00007 -0.00001 -0.00002 0.00019 -0.00053 -0.00007 0.00012 -0.00007 0.00002 -0.00063 0.00064 0.00005 0.00006 -0.00012 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00006 0.00011 -0.00005 -0.00029 0.00020 0.00008 0.00000 0.00001 -0.00002 -0.00001 0.00022 -0.00021 -0.00047 -0.00029 0.00107 -0.00103 0.00025 0.00047 -0.00006 0.00012 -0.00006 -0.00005 0.00005 0.00000 0.00005 0.00001 -0.00002 -0.00001 0.00006 -0.00005 0.00003 0.00002 -0.00005 -0.00003 -0.00008 0.00012 -0.00002 -0.00004 0.00134 0.00128 0.00050 0.00003 0.00045 0.00069 0.00004 0.00028 -0.00019 -0.00078 0.00019 -0.00040 -0.00046 -0.00069 -0.00086 -0.00109 -0.00090 -0.00113 -0.00302 -0.00325 0.00115 0.00121 0.00325 0.00331 0.01778 0.01593 0.01707 0.01561 0.01376 0.01490 0.00010 0.00034 -0.00013 0.00010 -0.00063 -0.00068 -0.00002 -0.00007 -0.00015 -0.00034 -0.00009 -0.00028 0.00007 0.00003 -0.00001 -0.00006 0.00005 0.00006 0.00023 0.00025 -0.00112 -0.00114 -0.00131 -0.00133 -0.00007 0.00035 0.00014 0.00056 0.00016 -0.00010 0.00021 -0.00006 0.00011 0.00010 0.00009 0.00009 -0.00021 -0.00021 0.00006 0.00006 0.00003 0.00004 0.00001 -0.00009 0.00019 0.00011 0.00006 -0.00009 0.00007 0.00011 -0.00016 -0.00006 -0.00019 -0.00001 0.00017 0.00000 0.00002 -0.00004 -0.00004 -0.00006 -0.00001 0.00005 -0.00011 0.00001 0.00018 -0.00015 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00004 -0.00034 -0.00004 0.00008 -0.00005 0.00000 -0.00055 0.00056 0.00002 0.00003 -0.00005 0.00003 0.00001 -0.00004 0.00003 -0.00003 -0.00001 -0.00004 0.00007 -0.00003 -0.00011 0.00006 0.00004 -0.00001 0.00004 -0.00003 -0.00005 0.00011 -0.00006 -0.00015 -0.00017 0.00036 -0.00038 0.00035 0.00000 -0.00003 0.00006 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00006 0.00008 0.00003 -0.00008 0.00078 0.00073 0.00030 0.00010 0.00007 0.00037 -0.00002 0.00028 0.00001 -0.00031 0.00009 -0.00023 -0.00031 -0.00039 -0.00040 -0.00048 -0.00035 -0.00047 -0.00111 -0.00123 0.00043 0.00058 0.00117 0.00133 -0.00226 -0.00297 -0.00284 -0.00303 -0.00374 -0.00361 0.00011 0.00023 -0.00019 -0.00007 -0.00026 -0.00042 0.00007 -0.00009 0.00000 -0.00005 0.00004 -0.00001 0.00000 0.00002 -0.00005 -0.00004 -0.00001 -0.00002 0.00003 0.00003 -0.00032 -0.00043 -0.00037 -0.00048 -0.00016 0.00001 -0.00009 0.00009 0.00004 -0.00005 0.00002 -0.00007 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00008 0.00009 2.41216 2.66246 1.87926 2.37449 2.66767 2.46108 2.68835 2.69383 2.80682 2.67957 2.69277 2.86633 2.66637 2.06557 2.65114 2.06982 2.07170 2.07292 2.71244 2.69327 2.68338 2.79934 2.85221 2.08978 2.08421 2.09210 2.66020 2.06968 2.66010 2.06552 2.09645 2.67529 2.07030 2.06811 1.88933 2.13939 2.07935 2.14780 2.05534 2.06406 2.11697 2.10211 2.08930 2.10266 2.09123 2.10346 2.06354 2.11618 2.12097 2.08265 2.07956 2.10916 2.08265 2.09137 2.11848 2.08711 2.07323 2.08430 2.10267 2.09599 2.13683 2.00312 2.14322 1.94234 1.94870 1.93673 1.88651 1.86570 1.88050 2.10881 2.07103 2.10267 2.11462 2.06179 2.10676 2.16197 2.14702 1.97037 2.10084 2.08550 2.09684 2.08457 2.09766 2.10095 2.10222 1.95867 2.22229 -0.01060 3.13224 2.30744 -0.93563 2.92623 -0.11480 0.00334 -3.13585 3.10385 -0.03535 -0.01122 3.12862 -3.11391 0.02594 -2.92823 0.21924 0.17281 -2.96291 -0.00573 3.13593 -3.13664 0.00502 -0.00224 3.14111 3.12876 -0.01107 -2.23826 -0.12854 1.96965 0.91425 3.02397 -1.16103 0.00514 -3.13651 -3.13883 0.00270 0.01074 -3.13262 -3.12905 0.01077 3.03950 -0.12472 -0.00141 3.11756 -3.04250 0.05967 0.00025 3.10242 0.00131 3.13608 -3.11775 0.01703 3.00176 -0.13847 -0.16261 2.98034 -2.61741 0.43267 0.51872 -2.71438 0.00105 3.14011 -3.10041 0.03865 -0.00002 -3.14144 -3.13462 0.00715 -0.00117 3.14025 -3.14021 0.00121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000038 0.007324 0.001237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.666327e-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 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 14 14 14 15 15 16 16 17 18 18 19 13 20 33 20 11 17 7 8 13 9 10 14 9 21 10 22 23 24 12 15 16 20 17 25 26 27 18 28 19 29 30 19 31 32 1.2764 1.4089 0.9945 1.2566 1.4116 1.3023 1.4226 1.4256 1.4853 1.4179 1.425 1.5168 1.4111 1.0931 1.4028 1.0953 1.0963 1.097 1.4354 1.4252 1.42 1.4813 1.5094 1.1059 1.1028 1.1072 1.4077 1.0952 1.4077 1.093 1.1094 1.4157 1.0956 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 11 7 7 8 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 4 4 12 11 11 16 1 1 5 6 6 6 25 25 26 11 11 18 12 12 19 4 4 13 15 15 19 16 16 18 2 2 3 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 33 17 8 13 13 10 14 14 9 21 21 10 22 22 7 23 23 8 24 24 12 15 15 16 20 20 5 17 17 25 26 27 26 27 27 18 28 28 19 29 29 13 30 30 19 31 31 18 32 32 3 12 12 108.2484 122.5972 119.1398 123.0554 117.7649 118.2619 121.3252 120.4097 119.7072 120.4714 119.8213 120.5179 118.2312 121.2508 121.5209 119.3286 119.1505 120.8486 119.3231 119.8282 121.3863 119.579 118.7849 119.422 120.4719 120.0933 122.4342 114.7642 122.8008 111.2968 111.6619 110.9459 108.111 106.8763 107.7443 120.8273 118.6576 120.4762 121.1599 118.1304 120.7086 123.8728 123.0151 112.8923 120.3696 119.4894 120.1409 119.4363 120.1873 120.3764 120.4501 112.2265 127.3234 -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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 33 33 17 17 11 11 8 8 13 13 7 7 13 13 7 7 8 8 10 10 14 14 9 9 14 14 9 9 9 10 10 10 5 5 21 21 5 5 22 22 4 4 15 15 4 4 12 12 11 11 20 20 11 11 16 16 1 1 5 5 11 11 28 28 12 12 29 29 15 15 31 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 20 20 11 11 17 17 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 12 12 15 13 30 9 21 9 21 10 22 10 22 1 17 1 17 7 23 7 23 8 24 8 24 25 26 27 25 26 27 6 23 6 23 6 24 6 24 16 20 16 20 18 28 18 28 19 29 19 29 2 3 2 3 4 30 4 30 19 31 19 31 18 32 18 32 16 32 16 -0.6092 179.4687 132.1617 -53.6498 167.6438 -6.5832 0.1876 -179.6926 177.8388 -2.0414 -0.6436 179.2744 -178.4188 1.4991 -167.7573 12.5837 9.9243 -169.7348 -0.3081 179.7024 -179.6523 0.3581 -0.1529 179.939 179.1976 -0.7105 -128.1135 -7.1946 113.015 52.5562 173.4751 -66.3153 0.2884 -179.7221 -179.8307 0.1589 0.6302 -179.4621 -179.2853 0.6224 174.1505 -7.143 -0.083 178.6235 -174.3226 3.418 0.0174 177.758 0.0756 179.6853 -178.6358 0.9739 172.0065 -7.909 -9.2957 170.7887 -149.9572 24.7896 29.7259 -155.5273 0.058 179.9178 -177.6415 2.2182 -0.0007 -179.9904 -179.6004 0.41 -0.0665 179.9232 -179.9254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:14,19,18,16,15,9,10,7,8,17,6,5,12,11,13,20,4,1,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1,20.1/rA:33O1OO1N2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4;s11;s1s5;s6;s11;s12;s4s13;s15;s16s18;s2s3s12;s7;s8;s9;s10;s14;s14;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.541066 0.000000 3.950464 2.233688 0.000000 3.154864 4.190771 3.098901 0.000000 2.377324 6.901241 5.089803 3.291160 0.000000 5.041002 9.601073 7.739530 5.736470 2.810783 0.000000 3.634524 7.317358 5.573831 3.383511 1.403193 2.428907 0.000000 2.831253 8.010362 6.155843 4.615565 1.406950 2.424960 2.426320 0.000000 4.796786 8.696895 6.922613 4.731986 2.425665 1.405942 1.394241 2.796395 0.000000 4.221127 9.287478 7.398836 5.680240 2.430109 1.405585 2.801620 1.392979 2.428496 0.000000 4.471696 3.608856 3.074928 1.424279 4.615218 6.891912 4.473456 5.980178 5.744432 6.983533 0.000000 5.046993 2.355706 2.432256 2.511418 5.636327 8.075111 5.662813 6.950451 6.974622 8.056051 1.412434 0.000000 1.208786 5.547405 3.812904 2.408418 1.484038 4.293955 2.533061 2.477991 3.803409 3.767890 3.774529 4.573312 0.000000 6.505532 11.056998 9.186726 7.143076 4.302906 1.492153 3.794901 3.791687 2.513493 2.513028 8.234157 9.453399 5.785967 0.000000 5.550942 4.748343 4.443502 2.402223 5.245393 7.106257 4.760373 6.626331 5.835464 7.438509 1.413707 2.439864 4.721126 8.311249 0.000000 6.445312 2.760691 3.572129 3.769362 6.950225 9.261561 6.832821 8.294430 8.078580 9.348322 2.437662 1.408809 5.956080 10.586235 2.801360 0.000000 2.367388 4.412477 2.713141 1.284111 2.558386 5.189149 2.947144 3.828827 4.334705 4.977149 2.407671 3.148544 1.523373 6.646052 3.492639 4.514692 0.000000 6.832096 4.949041 5.131930 3.687503 6.620675 8.415097 6.090138 8.008421 7.103631 8.805802 2.430012 2.804806 6.053773 9.565895 1.390394 2.417807 4.741725 0.000000 7.218994 4.128558 4.785390 4.226625 7.370656 9.412023 7.014595 8.757331 8.135506 9.679942 2.812921 2.431087 6.581774 10.637412 2.426175 1.390583 5.161897 1.403850 0.000000 4.598856 1.375869 1.213157 3.008542 5.671566 8.310452 6.005748 6.845633 7.373139 8.072058 2.522945 1.474309 4.399936 9.750894 3.805485 2.479453 3.135725 4.277529 3.763646 0.000000 3.965613 6.721541 5.120804 2.760259 2.169477 3.413423 1.091123 3.419669 2.151322 3.892658 3.618628 4.857841 2.771681 4.663557 3.766157 5.928833 2.593462 5.057753 6.012916 5.394226 0.000000 2.516100 7.982565 6.171758 4.999885 2.162443 3.421000 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13247 0.85918 0.97748 0.84202 1.33862 1.07405 0.98620 0.42242 0.20492 0.31216 1.13230 0.85945 0.94938 0.88104 1.15732 1.05064 1.25829 0.37084 0.27286 0.49299 1.13244 0.85922 0.97026 0.85196 1.15454 1.22665 1.03268 0.31075 0.36131 0.33255 1.15966 0.83040 0.87793 0.75113 0.93561 0.90574 1.11083 0.06666 0.12592 0.27892 1.17432 0.81388 0.75551 0.42820 0.91021 0.91632 0.80359 -0.08405 -0.22942 0.20514 1.17442 0.81399 0.76434 0.36602 0.91921 0.91562 0.74494 -0.14724 -0.18943 0.17286 1.17437 0.81393 0.75538 0.55538 0.95192 0.92170 0.74799 0.12584 0.06206 0.21492 1.17438 0.81397 0.75548 0.54766 0.92339 0.95242 0.74072 0.04645 0.19550 0.21102 1.17435 0.81401 0.75131 0.53787 0.91935 0.93300 0.78071 0.03806 0.20921 0.24626 1.17436 0.81401 0.75130 0.54966 0.94268 0.91340 0.77590 0.18033 0.05684 0.23475 1.17438 0.81386 0.76648 0.38317 0.86333 0.91851 0.80147 -0.00072 -0.02348 0.16335 1.17424 0.81392 0.75171 0.41820 0.92753 0.88474 0.83637 -0.15178 -0.02420 0.19841 1.17452 0.81367 0.79251 0.34918 0.94062 0.85254 0.71724 0.10279 0.09067 0.13605 1.17415 0.81430 0.72451 0.72517 0.89533 0.92753 0.92937 0.16714 0.22866 0.23322 1.17435 0.81403 0.75428 0.53324 0.93385 0.90774 0.78928 0.14139 0.08536 0.23042 1.17438 0.81399 0.75703 0.54407 0.92509 0.92950 0.76289 0.13445 0.04180 0.22897 1.17447 0.81386 0.77893 0.53571 0.86091 0.76120 0.94095 0.09253 0.12121 0.24352 1.17441 0.81412 0.75944 0.50856 0.91271 0.94091 0.76061 -0.03590 0.15266 0.21597 1.17436 0.81415 0.75386 0.51941 0.92995 0.91867 0.78133 0.11332 0.02584 0.21246 1.17454 0.81382 0.80572 0.22098 0.79604 0.91568 0.77422 0.08947 0.14284 0.15265 0.51682 0.24082 0.51155 0.21639 0.51918 0.24008 0.51886 0.23811 0.51155 0.25731 0.51196 0.25790 0.50779 0.24946 0.51403 0.23225 0.51221 0.22060 0.50166 0.21023 0.51739 0.24611 0.51782 0.24312 0.46895 0.14692 -0.9652 -3.5211 -1.7696 4.0572 -83.0580 -107.2075 -121.5827 4.1579 -2.6847 -2.7642 20.8914 -3.2581 -17.6333 4.1579 -2.6847 -2.7642 -36.3387 -4.6241 7.6465 44.4632 4.0056 -14.5660 8.2352 7.4596 0.3857 -10.8994 -7207.0276 -1592.4655 -293.9718 109.1464 -21.4191 136.7075 -9.9860 129.2388 38.8237 -1366.7331 -1504.7948 -357.6740 -5.9752 48.4020 41.9949 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 0 254.17609999999985 AuxInfo=1/0/N:14,19,18,16,15,9,10,7,8,17,6,5,12,11,13,20,4,1,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1,20.1/rA:33O1OO1N2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4;s11;s1s5;s6;s11;s12;s4s13;s15;s16s18;s2s3s12;s7;s8;s9;s10;s14;s14;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.635038 0.000000 5.635926 2.314817 0.000000 3.514917 4.306786 2.765226 0.000000 2.422589 6.514834 4.319156 3.102215 0.000000 5.107025 7.591954 5.513864 5.428294 2.857495 0.000000 3.710889 5.532007 3.328101 3.054290 1.422582 2.468535 0.000000 2.847078 7.865857 5.663880 4.458079 1.425559 2.459433 2.455803 0.000000 4.864962 6.182903 4.115699 4.374712 2.450402 1.417907 1.411081 2.816103 0.000000 4.245952 8.323666 6.149720 5.439118 2.455851 1.425035 2.830881 1.402832 2.440219 0.000000 4.655748 3.734501 2.984553 1.411569 4.513544 6.748255 4.358710 5.864381 5.609401 6.834073 0.000000 5.904505 2.399629 2.455701 2.482597 5.394818 7.250262 4.884835 6.791459 5.960159 7.589184 1.435380 0.000000 1.276440 6.480292 4.429374 2.483010 1.485269 4.341150 2.556315 2.492176 3.833773 3.790920 3.785450 4.913435 0.000000 6.589250 8.512946 6.584026 6.833289 4.374278 1.516828 3.861525 3.846180 2.558813 2.553378 8.100580 8.471436 5.857513 0.000000 4.945327 4.856840 4.401543 2.451538 5.370779 7.806651 5.494292 6.607452 6.787513 7.705085 1.425248 2.462077 4.382156 9.203826 0.000000 7.092375 2.735015 3.696599 3.764721 6.775029 8.636346 6.295620 8.159966 7.341959 8.978294 2.465603 1.419990 6.197877 9.827870 2.819252 0.000000 2.349815 5.378186 3.604786 1.302290 2.629292 5.348899 3.091606 3.892774 4.500224 5.078233 2.380997 3.562812 1.509387 6.840134 3.010270 4.777587 0.000000 6.317812 5.017751 5.183334 3.742548 6.749529 9.096933 6.769079 8.001548 8.015626 9.067909 2.463594 2.838228 5.783898 10.452591 1.407713 2.438153 4.381045 0.000000 7.277698 4.140439 4.906192 4.261669 7.362539 9.471916 7.117181 8.696748 8.263580 9.643762 2.853837 2.463016 6.570634 10.739961 2.449706 1.407668 5.115233 1.415717 0.000000 6.227589 1.408896 1.256574 2.926698 5.208166 6.597569 4.357885 6.592492 5.212987 7.174544 2.532026 1.481323 5.082636 7.679388 3.825234 2.513978 3.973094 4.319272 3.813003 0.000000 4.062638 4.464998 2.243050 2.417504 2.189879 3.452652 1.093054 3.452297 2.172548 3.923886 3.555967 3.893254 2.803684 4.730512 4.826462 5.304965 2.765330 6.012096 6.217887 3.276962 0.000000 2.491639 8.665428 6.484790 4.925482 2.170046 3.458927 3.438543 1.095302 3.911163 2.182172 6.290604 7.366455 2.658778 4.733924 6.836265 8.688069 4.155232 8.240104 9.079013 7.337585 4.346516 0.000000 5.830642 5.769627 3.912660 4.809084 3.439812 2.176024 2.167959 3.912374 1.096287 3.435580 5.882121 5.972081 4.719632 2.764468 7.161339 7.296274 5.148249 8.283254 8.348480 5.010090 2.488679 5.007383 0.000000 4.897759 9.411465 7.245079 6.460239 3.448570 2.182927 3.927841 2.168438 3.435020 1.096963 7.857454 8.658371 4.660080 2.752645 8.658537 10.039097 6.031980 10.031206 10.663176 8.268365 5.020841 2.516757 4.343345 0.000000 6.988634 9.225032 7.359299 7.366260 4.887069 2.177649 4.542791 4.173129 3.334909 2.828571 8.633239 9.076344 6.343171 1.105860 9.647292 10.405894 7.387616 10.895526 11.246224 8.382696 5.453531 4.931856 3.604238 2.721704 0.000000 7.239220 8.076405 6.327123 6.974635 4.894082 2.179894 4.079252 4.637076 2.671247 3.472917 8.139644 8.326732 6.365153 1.102822 9.327742 9.636401 7.157660 10.498720 10.643736 7.399570 4.755361 5.612011 2.418251 3.820347 1.788120 0.000000 6.942829 9.201401 7.199024 7.514530 4.875324 2.174238 4.473005 4.223640 3.246062 2.914846 8.814007 9.195621 6.320339 1.107170 9.929416 10.577269 7.384764 11.207294 11.507031 8.360505 5.354980 5.009618 3.462714 2.889887 1.777538 1.785020 0.000000 4.327013 5.838212 5.083312 2.661449 5.139427 7.726615 5.539151 6.237487 6.864716 7.429864 2.174411 3.449758 4.001056 9.169563 1.095229 3.913983 2.831398 2.178323 3.444358 4.702439 5.060285 6.304342 7.389356 8.306507 9.543221 9.417771 9.871885 0.000000 8.027384 2.328442 3.947085 4.638671 7.522562 9.158082 6.882123 8.917267 7.808170 9.635851 3.445931 2.162090 7.069434 10.253931 3.912136 1.093026 5.684981 3.435807 2.178921 2.696929 5.840514 9.522581 7.616478 10.713175 10.869163 9.953983 10.997209 5.006832 0.000000 2.523057 5.831651 4.253349 2.121587 3.530416 6.313988 4.097985 4.679025 5.504453 5.944369 2.682475 3.873747 2.193583 7.814025 2.946880 4.899922 1.109405 4.209576 5.046879 4.473982 3.743339 4.761190 6.150455 6.843305 8.384019 8.164079 8.282041 2.666272 5.841387 0.000000 6.789673 6.082784 6.261563 4.616363 7.493137 9.931494 7.651758 8.669268 8.921057 9.795417 3.451079 3.933773 6.426028 11.311472 2.168012 3.433159 5.095855 1.095560 2.182227 5.414815 6.965192 8.796285 9.251259 10.711212 11.702484 11.412197 12.068987 2.502782 4.346843 4.799650 0.000000 8.324088 4.762575 5.848163 5.355676 8.455921 10.534394 8.192129 9.786219 9.312436 10.727277 3.948234 3.452686 7.652317 11.778282 3.441935 2.174511 6.192673 2.183785 1.094397 4.687374 7.277098 10.158089 9.352450 11.745162 12.276341 11.646265 12.558265 4.350337 2.516157 6.066743 2.519246 0.000000 7.965192 0.994457 2.361221 4.813128 6.616079 7.361751 5.489998 7.910550 5.950840 8.225035 4.475503 3.250176 6.767047 8.154059 5.701136 3.723191 5.817182 5.967850 5.130232 1.962497 4.461397 8.785426 5.394429 9.300210 8.918302 7.627400 8.793210 6.631198 3.284241 6.339049 7.043504 5.748246 0.000000 0.6112347 0.1786671 0.1438424 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= 216 217 217 217 217 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 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= 55737 LenC2= 9182 LenP2D= 29533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.65D-04 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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -896.387335323036 -896.332064468357 0.055270854678 -896.600329424376 -0.268264956018 -896.683549296045 -0.083219871670 -896.738973573955 -0.055424277909 -896.744140217144 -0.005166643189 -896.745036732325 -0.000896515182 -896.745116332231 -0.000079599906 -896.745139277372 -0.000022945141 -896.745070099192 0.000069178180 -896.745068868534 0.000001230658 -896.745070484989 -0.000001616455 -896.745070510150 -0.000000025161 -896.745070538150 -0.000000028000 -896.745070539645 -0.000000001495 -896.745070539756 -0.000000000111 -896.745070539801 -0.000000000045 -896.745070540 17 8.934446259052e+02 -4.849396940256e+03 1.680657773467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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. -3.79754848e-01 -1.38529726e+00 -6.96214267e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004904629 0.076079444 0.031911905 0.028691036 0.008528999 0.010856589 -0.053119799 0.029362648 -0.032393240 0.011797944 -0.013160530 0.001149152 0.003286480 0.005593716 0.003479298 -0.005335169 -0.004469081 -0.002625321 0.009460478 -0.007317368 -0.002963131 -0.002759112 0.011514689 0.003651048 -0.000092843 -0.003193382 -0.000776746 -0.000960916 0.004453323 0.001351376 -0.016582494 0.001577269 0.004120621 0.001866996 0.003129805 -0.002787162 0.000375967 -0.067489160 -0.031306205 -0.011719505 -0.006138194 -0.001388533 -0.005304944 -0.000024277 0.003018254 0.009277829 0.006476558 -0.002286326 -0.017250467 0.012273342 -0.006102124 0.001394459 -0.012360828 0.000085136 0.009315250 -0.006735436 -0.000417902 0.035976148 -0.019057087 0.020312387 0.002681214 -0.000357873 -0.000258982 0.001720881 0.000474196 -0.000136914 -0.001129538 -0.005016906 -0.001408303 -0.004840339 0.001804031 0.000108246 -0.002070889 0.003284018 -0.000125626 0.001547927 -0.003214689 -0.001781133 -0.001891291 -0.001861738 0.003474390 -0.002273973 0.001115039 0.001914854 -0.000664720 0.000266488 0.000017184 0.004035611 -0.006027774 0.002402754 -0.000285523 -0.002777036 0.000631533 0.003632186 -0.001721740 -0.000401876 -0.003683514 -0.005010468 -0.001325201 0.076079444 0.015118968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -896.772577109461 -896.772917851627 -0.000340742166 -896.772978914653 -0.000061063026 -896.772972767544 0.000006147109 -896.772979500403 -0.000006732859 -896.772979637091 -0.000000136688 -896.772979690370 -0.000000053279 -896.772979700879 -0.000000010509 -896.772979701622 -0.000000000743 -896.772979701706 -0.000000000085 -896.772979701710 -0.000000000004 -896.772979702 11 8.924181499655e+02 -4.849422752918e+03 1.681362726248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815311 -18.772907 -18.758108 -14.033963 -10.046202 -9.992026 -9.971673 -9.965804 -9.943807 -9.932549 -9.929322 -9.928580 -9.925786 -9.924665 -9.916335 -9.908566 -9.906880 -9.904416 -9.904062 -9.897246 -1.021631 -0.950162 -0.940137 -0.885537 -0.796678 -0.782471 -0.719654 -0.714252 -0.700664 -0.676193 -0.646379 -0.626283 -0.604338 -0.572540 -0.549929 -0.547298 -0.533380 -0.499036 -0.493777 -0.472279 -0.445460 -0.435849 -0.426117 -0.421524 -0.416521 -0.410256 -0.403132 -0.401074 -0.383922 -0.377923 -0.372208 -0.365505 -0.360951 -0.356272 -0.348829 -0.341308 -0.340069 -0.329974 -0.313568 -0.313123 -0.299201 -0.296975 -0.281350 -0.267352 -0.251552 -0.239352 -0.229126 -0.223236 -0.215254 -0.203487 -0.123191 -0.095736 -0.065236 -0.043403 -0.037464 -0.009509 0.013544 0.034219 0.088181 0.094167 0.096066 0.099812 0.107016 0.116203 0.121615 0.126602 0.133443 0.139826 0.145355 0.148798 0.158486 0.160647 0.170651 0.174687 0.176913 0.188880 0.194436 0.199659 0.204916 0.222124 0.227835 0.235100 0.244533 0.247249 0.253406 0.259218 0.262339 0.267462 0.271970 0.277961 0.282869 0.285991 0.309571 0.311405 0.327832 0.332462 0.337574 0.341364 0.343906 0.352550 0.354804 0.356927 0.361461 0.365848 0.367672 0.379182 0.383013 0.386040 0.390067 0.395218 0.397904 0.407295 0.417257 0.423622 0.426628 0.429886 0.431686 0.436804 0.444193 0.453233 0.464306 0.470017 0.488605 0.491312 0.510277 0.513188 0.525669 0.533328 0.552704 0.564025 0.578641 0.593809 0.606779 0.612888 0.623704 0.628088 0.637238 0.652509 0.663215 0.667233 0.683651 0.701244 0.710844 0.726288 0.751850 0.760098 0.782715 0.801864 0.816210 0.823695 0.825580 0.840199 0.878126 0.887857 0.902320 0.908012 0.922851 0.949021 0.956498 0.963722 0.979769 0.995023 1.012172 1.023816 1.026746 1.040309 1.063779 1.082927 1.096716 1.128673 1.131371 1.146050 1.155136 1.203101 1.218253 1.240133 1.270416 1.308671 1.321504 1.423101 1.433379 1.481889 1.525570 1.612484 1.667345 1.754964 22.252569 22.322840 22.476653 22.485969 22.552773 22.560057 22.564826 22.580214 22.592257 22.643107 22.651417 22.667403 22.674706 22.723871 22.754274 22.792304 31.521803 41.456714 41.538502 41.553521 29.116254 29.116641 29.117320 22.044869 15.956559 15.955275 15.954774 15.953712 15.953448 15.955771 15.954296 15.954551 15.956579 15.955598 15.953553 15.954188 15.954606 15.953533 15.954370 15.955906 2.500280 2.587337 2.844696 1.976056 1.573172 1.503657 1.653122 1.614388 1.660418 1.616993 1.653770 1.631282 1.702878 1.547214 1.667502 1.516345 1.602092 1.423316 1.251056 1.666658 1.289237 1.491210 1.651841 1.546903 1.549705 1.402510 1.495115 1.454784 1.383065 0.986999 1.270045 1.810868 1.594675 1.710173 1.303008 1.720505 1.349373 1.523790 1.181078 1.550145 1.505823 1.422168 2.323326 1.669466 1.288005 2.264126 1.179334 1.374084 1.949773 2.103907 1.888820 1.843173 1.564695 1.600496 1.391466 1.905978 1.799179 1.599324 1.516196 1.675672 1.249002 1.131615 1.722717 1.329873 1.224344 1.745786 1.484596 1.279758 1.524586 1.229109 1.379408 1.552002 1.660986 1.567456 1.468104 1.119369 1.326626 1.360017 1.340479 1.305280 1.232298 1.927638 1.424316 1.233397 1.445415 1.685876 1.491397 1.472865 1.715671 1.227264 1.428971 1.373136 1.525720 1.617113 1.570111 1.593917 1.340207 1.810933 1.594075 2.171524 1.864662 1.808279 2.047958 1.838129 1.573446 1.729013 2.001127 2.082769 1.717946 1.905868 1.858667 1.709758 1.722596 1.967681 2.079625 1.869607 1.637280 2.361483 2.361007 1.946673 1.755539 2.080434 1.929138 1.849300 2.493793 1.932428 2.404192 2.470032 2.463137 2.251200 2.418643 2.406299 3.216341 2.084987 2.875704 2.796712 2.387871 2.401760 2.323887 2.062190 2.859657 2.258471 2.179411 2.533253 2.266694 2.506692 2.458726 2.659628 2.316510 2.940108 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13257 0.85912 0.97785 0.87309 1.33419 0.95903 1.05964 0.44690 0.35078 0.23285 1.13236 0.85938 0.95247 0.89344 1.20191 1.25068 0.99228 0.43980 0.49331 0.22701 1.13252 0.85915 0.97315 0.86700 1.04451 1.03259 1.29948 0.23547 0.34911 0.45714 1.15969 0.83035 0.88133 0.75967 1.01029 0.93441 0.98913 0.06657 0.21940 0.18140 1.17434 0.81389 0.75242 0.46015 0.90298 0.79759 0.91179 -0.12720 0.23760 -0.22429 1.17447 0.81401 0.76328 0.39474 0.91375 0.72678 0.91232 -0.14282 0.20047 -0.19802 1.17441 0.81384 0.75834 0.59533 0.97891 0.70872 0.91159 0.16771 0.21063 0.00376 1.17440 0.81399 0.75534 0.55662 0.91379 0.72938 0.96021 0.05088 0.21781 0.17692 1.17439 0.81403 0.75117 0.55451 0.90899 0.76632 0.93839 0.05359 0.25750 0.21971 1.17438 0.81404 0.74894 0.56910 0.93673 0.76921 0.91096 0.19070 0.24797 0.00104 1.17440 0.81389 0.76731 0.39586 0.82886 0.81272 0.93123 -0.04344 0.15662 -0.05667 1.17430 0.81390 0.75019 0.47132 0.91474 0.83602 0.87233 -0.10593 0.19745 -0.03600 1.17461 0.81375 0.79070 0.39994 0.92352 0.69078 0.85928 0.04433 0.17072 0.04609 1.17419 0.81432 0.72360 0.73258 0.90228 0.92411 0.90698 0.19253 0.22557 0.20991 1.17437 0.81407 0.75331 0.53813 0.90952 0.80099 0.90870 0.07799 0.22282 0.15951 1.17441 0.81398 0.75699 0.56561 0.90043 0.75104 0.95090 0.07316 0.19106 0.12067 1.17451 0.81392 0.77667 0.55855 0.93008 0.80929 0.81386 0.11210 0.16699 0.19037 1.17444 0.81411 0.76000 0.52965 0.90498 0.75969 0.92981 0.03342 0.21648 0.08936 1.17439 0.81416 0.75353 0.53562 0.92695 0.78451 0.90152 0.15441 0.22364 -0.03079 1.17463 0.81380 0.80390 0.25880 0.82820 0.76479 0.84804 0.11724 0.16300 0.12020 0.50586 0.16840 0.51091 0.21790 0.51580 0.24732 0.51558 0.25186 0.50733 0.26032 0.51106 0.26050 0.50610 0.25755 0.51239 0.22846 0.51095 0.20808 0.50747 0.23815 0.51441 0.24808 0.51459 0.24681 0.47229 0.14297 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 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.226024 -0.442651 -0.250110 -0.032254 0.300725 0.441016 -0.323219 -0.349340 -0.438593 -0.363071 0.219226 0.111696 0.086288 -0.806068 -0.359412 -0.298255 -0.346332 -0.211944 -0.237948 0.107405 0.325743 0.271190 0.236873 0.232565 0.232344 0.228437 0.236356 0.259156 0.280970 0.254382 0.237510 0.238599 0.384738 0.00000 6.64332313e-01 -4.43672944e-01 9.74396406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6886 -1.1277 2.4767 3.2026 -87.4873 -119.0392 -110.8357 -2.0021 -10.4382 5.5979 18.3001 -13.2518 -5.0483 -2.0021 -10.4382 5.5979 25.4742 101.8838 146.6464 35.9319 -4.0475 26.5593 59.0792 14.5216 18.6662 10.6660 -6319.9186 -531.7136 -1935.6529 331.5820 -55.9309 509.4979 -14.6499 -3.6267 77.2867 -1318.8199 -1459.7357 -420.1516 62.2729 -6.7620 171.6478 0 -896.7729797 7.305E-9 5.739E-5 13.6056457,-9.8523783,-3.7532674,-1.4884879,-7.7605223,4.1618909 C01 [X(C16H13N1O3)] 0.6643323 -0.4436729 0.9743964 @ -0.000014813 -0.000007857 -0.000010742 0.000024559 -0.000011689 0.000012026 0.000058005 -0.000029303 -0.000010668 -0.000081230 -0.000074564 0.000091203 -0.000030585 0.000001247 -0.000028244 -0.000235583 0.000027242 -0.000241371 -0.000099014 -0.000041458 0.000094037 0.000116512 -0.000020648 -0.000043286 0.000164033 -0.000005831 0.000002426 -0.000016289 -0.000046684 0.000151340 0.000107799 0.000020652 -0.000030729 0.000004587 -0.000023834 -0.000036117 0.000051308 0.000015513 -0.000009390 -0.000015489 0.000154072 -0.000059663 -0.000036607 0.000019048 0.000021416 -0.000009134 0.000003676 0.000004632 -0.000021931 0.000034780 -0.000063371 0.000009079 -0.000005325 0.000002723 -0.000000591 0.000006632 -0.000009886 -0.000097071 0.000062531 0.000002010 0.000011473 -0.000007685 -0.000002522 -0.000001053 0.000005425 0.000003134 -0.000013577 0.000045275 0.000011926 0.000009345 0.000039398 -0.000006391 0.000059159 -0.000052255 0.000022614 0.000030948 -0.000051410 0.000080817 0.000032981 -0.000057734 0.000049563 -0.000001328 -0.000004471 -0.000000685 0.000000434 0.000000228 -0.000001082 -0.000001464 -0.000004510 0.000004243 0.000000125 0.000003754 0.000000182 -0.000002299 -0.000003398 0.000000375 -0.000002289 0.000009186 -0.000000519 254.17609999999985 AuxInfo=1/0/N:14,19,18,16,15,9,10,7,8,17,6,5,12,11,13,20,4,1,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1,20.1/rA:33O1OO1N2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4;s11;s1s5;s6;s11;s12;s4s13;s15;s16s18;s2s3s12;s7;s8;s9;s10;s14;s14;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000296165 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:14,19,18,16,15,9,10,7,8,17,6,5,12,11,13,20,4,1,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1,20.1/rA:33O1OO1N2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4;s11;s1s5;s6;s11;s12;s4s13;s15;s16s18;s2s3s12;s7;s8;s9;s10;s14;s14;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13296.inp" -scrdir="/scratch/" chk=000296165-Freq.chk nprocshared=4 mem=3GB #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 000296165 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000340 0.000071 0.136065 0.030095 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.031570e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1378.8689103765 226 532 226 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 254.17609999999985 AuxInfo=1/0/N:14,19,18,16,15,9,10,7,8,17,6,5,12,11,13,20,4,1,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1,20.1/rA:33O1OO1N2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4;s11;s1s5;s6;s11;s12;s4s13;s15;s16s18;s2s3s12;s7;s8;s9;s10;s14;s14;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.635037 0.000000 5.635926 2.314817 0.000000 3.514917 4.306785 2.765226 0.000000 2.422589 6.514834 4.319157 3.102215 0.000000 5.107025 7.591953 5.513864 5.428293 2.857494 0.000000 3.710889 5.532007 3.328101 3.054290 1.422581 2.468535 0.000000 2.847078 7.865857 5.663880 4.458080 1.425558 2.459433 2.455803 0.000000 4.864961 6.182903 4.115698 4.374711 2.450401 1.417907 1.411080 2.816102 0.000000 4.245952 8.323666 6.149720 5.439118 2.455851 1.425036 2.830882 1.402832 2.440220 0.000000 4.655747 3.734500 2.984553 1.411568 4.513544 6.748254 4.358710 5.864381 5.609400 6.834073 0.000000 5.904505 2.399629 2.455701 2.482597 5.394818 7.250261 4.884835 6.791459 5.960158 7.589184 1.435380 0.000000 1.276440 6.480292 4.429374 2.483010 1.485269 4.341150 2.556314 2.492176 3.833772 3.790920 3.785450 4.913435 0.000000 6.589250 8.512945 6.584027 6.833289 4.374278 1.516828 3.861526 3.846180 2.558814 2.553379 8.100580 8.471436 5.857512 0.000000 4.945327 4.856839 4.401543 2.451538 5.370779 7.806651 5.494292 6.607452 6.787513 7.705085 1.425248 2.462077 4.382156 9.203826 0.000000 7.092375 2.735015 3.696599 3.764721 6.775029 8.636345 6.295620 8.159966 7.341958 8.978294 2.465603 1.419990 6.197877 9.827870 2.819252 0.000000 2.349814 5.378186 3.604786 1.302291 2.629293 5.348898 3.091605 3.892774 4.500224 5.078233 2.380997 3.562812 1.509387 6.840134 3.010270 4.777587 0.000000 6.317812 5.017750 5.183335 3.742548 6.749529 9.096933 6.769080 8.001548 8.015626 9.067910 2.463594 2.838228 5.783898 10.452592 1.407714 2.438153 4.381045 0.000000 7.277698 4.140439 4.906192 4.261669 7.362539 9.471916 7.117182 8.696748 8.263580 9.643763 2.853838 2.463017 6.570634 10.739961 2.449706 1.407668 5.115233 1.415718 0.000000 6.227589 1.408895 1.256574 2.926698 5.208167 6.597569 4.357886 6.592492 5.212987 7.174545 2.532026 1.481322 5.082636 7.679389 3.825234 2.513978 3.973094 4.319272 3.813002 0.000000 4.062638 4.464998 2.243050 2.417504 2.189880 3.452652 1.093055 3.452297 2.172548 3.923887 3.555967 3.893254 2.803683 4.730512 4.826462 5.304965 2.765331 6.012096 6.217888 3.276963 0.000000 2.491639 8.665427 6.484790 4.925482 2.170046 3.458928 3.438543 1.095302 3.911162 2.182172 6.290604 7.366455 2.658778 4.733924 6.836264 8.688069 4.155232 8.240104 9.079013 7.337585 4.346516 0.000000 5.830641 5.769626 3.912661 4.809083 3.439812 2.176023 2.167959 3.912373 1.096287 3.435580 5.882120 5.972080 4.719631 2.764468 7.161339 7.296273 5.148249 8.283254 8.348480 5.010091 2.488678 5.007383 0.000000 4.897759 9.411465 7.245079 6.460239 3.448569 2.182927 3.927840 2.168438 3.435020 1.096963 7.857453 8.658370 4.660079 2.752645 8.658537 10.039096 6.031979 10.031206 10.663176 8.268365 5.020841 2.516757 4.343344 0.000000 6.988634 9.225032 7.359299 7.366260 4.887069 2.177649 4.542791 4.173129 3.334910 2.828571 8.633239 9.076344 6.343171 1.105860 9.647292 10.405894 7.387616 10.895526 11.246225 8.382697 5.453531 4.931856 3.604238 2.721704 0.000000 7.239220 8.076405 6.327124 6.974635 4.894081 2.179893 4.079252 4.637075 2.671248 3.472917 8.139643 8.326731 6.365152 1.102822 9.327742 9.636400 7.157660 10.498721 10.643737 7.399570 4.755361 5.612011 2.418251 3.820347 1.788120 0.000000 6.942829 9.201401 7.199024 7.514529 4.875324 2.174238 4.473005 4.223640 3.246062 2.914847 8.814007 9.195621 6.320339 1.107170 9.929416 10.577269 7.384765 11.207295 11.507032 8.360505 5.354980 5.009619 3.462714 2.889887 1.777538 1.785020 0.000000 4.327013 5.838212 5.083313 2.661449 5.139428 7.726615 5.539151 6.237487 6.864715 7.429864 2.174412 3.449759 4.001057 9.169563 1.095229 3.913983 2.831398 2.178323 3.444359 4.702439 5.060285 6.304342 7.389356 8.306506 9.543222 9.417771 9.871885 0.000000 8.027384 2.328442 3.947085 4.638671 7.522562 9.158082 6.882123 8.917267 7.808170 9.635851 3.445932 2.162090 7.069434 10.253932 3.912137 1.093027 5.684982 3.435807 2.178921 2.696929 5.840514 9.522581 7.616478 10.713174 10.869163 9.953982 10.997209 5.006833 0.000000 2.523057 5.831651 4.253349 2.121587 3.530417 6.313988 4.097985 4.679025 5.504452 5.944370 2.682474 3.873747 2.193584 7.814026 2.946879 4.899922 1.109405 4.209576 5.046879 4.473982 3.743340 4.761190 6.150455 6.843305 8.384020 8.164079 8.282041 2.666272 5.841388 0.000000 6.789673 6.082784 6.261563 4.616363 7.493137 9.931493 7.651758 8.669268 8.921056 9.795417 3.451079 3.933773 6.426028 11.311472 2.168012 3.433159 5.095855 1.095560 2.182227 5.414815 6.965193 8.796285 9.251259 10.711211 11.702484 11.412196 12.068987 2.502782 4.346843 4.799649 0.000000 8.324088 4.762574 5.848163 5.355676 8.455922 10.534394 8.192130 9.786219 9.312435 10.727278 3.948235 3.452686 7.652318 11.778283 3.441935 2.174511 6.192673 2.183785 1.094397 4.687374 7.277099 10.158089 9.352450 11.745162 12.276342 11.646265 12.558265 4.350338 2.516157 6.066743 2.519246 0.000000 7.965191 0.994457 2.361221 4.813128 6.616079 7.361750 5.489998 7.910549 5.950840 8.225035 4.475503 3.250176 6.767047 8.154059 5.701135 3.723191 5.817182 5.967849 5.130231 1.962497 4.461397 8.785425 5.394428 9.300210 8.918302 7.627400 8.793210 6.631198 3.284240 6.339049 7.043504 5.748246 0.000000 C16H13NO3 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 0 254.17609999999985 AuxInfo=1/0/N:14,19,18,16,15,9,10,7,8,17,6,5,12,11,13,20,4,1,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1,20.1/rA:33O1OO1N2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4;s11;s1s5;s6;s11;s12;s4s13;s15;s16s18;s2s3s12;s7;s8;s9;s10;s14;s14;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6112348 0.1786671 0.1438425 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= 55737 LenC2= 9182 LenP2D= 29533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.65D-04 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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -896.427193322317 -896.506186174905 -0.078992852588 -896.475147486176 0.031038688729 -895.892830538172 0.582316948004 -895.892951619178 -0.000121081006 -895.443190402459 0.449761216719 -896.083296261240 -0.640105858781 -894.137085841624 1.946210419617 -896.633815632243 -2.496729790620 -896.716055165032 -0.082239532789 -896.746360396581 -0.030305231549 -896.769567227581 -0.023206831001 -896.772786398684 -0.003219171103 -896.772931035427 -0.000144636742 -896.772966271933 -0.000035236506 -896.772972052308 -0.000005780375 -896.772972551173 -0.000000498865 -896.772972727968 -0.000000176794 -896.772972747776 -0.000000019808 -896.772972752063 -0.000000004287 -896.772972752438 -0.000000000375 -896.772972752503 -0.000000000065 -896.772972752499 0.000000000004 -896.772972752 23 8.924182341599e+02 -4.849423011360e+03 1.681362894071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858078. 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= 1.09D-14 1.00D-09 XBig12= 7.55D+02 1.05D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 2.58D+02 2.90D+00. 99 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.32D+00 1.15D-01. 99 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 8.41D-04 2.68D-03. 82 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.67D-07 3.42D-05. 15 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.36D-11 2.93D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.88D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 496 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.722 -9.711 221.976 6.695 0.782 93.373 550.132 -2.594 516.764 24.159 16.469 162.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2341S 2018-04-17T20:49:01.000+02:00 -18.81531 -18.77290 -18.75810 -14.03396 -10.04620 -9.99203 -9.97167 -9.96580 -9.94381 -9.93255 -9.92932 -9.92858 -9.92578 -9.92467 -9.91633 -9.90857 -9.90688 -9.90442 -9.90406 -9.89725 -1.02163 -0.95016 -0.94013 -0.88553 -0.79668 -0.78247 -0.71966 -0.71425 -0.70066 -0.67619 -0.64638 -0.62628 -0.60434 -0.57254 -0.54993 -0.54730 -0.53338 -0.49904 -0.49378 -0.47228 -0.44546 -0.43585 -0.42612 -0.42152 -0.41652 -0.41025 -0.40313 -0.40107 -0.38392 -0.37792 -0.37221 -0.36550 -0.36095 -0.35627 -0.34883 -0.34131 -0.34007 -0.32997 -0.31356 -0.31312 -0.29920 -0.29697 -0.28135 -0.26735 -0.25155 -0.23935 -0.22913 -0.22324 -0.21525 -0.20348 -0.12319 -0.09573 -0.06524 -0.04341 -0.03746 -0.00951 0.01355 0.03422 0.08819 0.09417 0.09608 0.09981 0.10702 0.11621 0.12162 0.12660 0.13347 0.13983 0.14535 0.14879 0.15849 0.16065 0.17067 0.17469 0.17691 0.18888 0.19446 0.19966 0.20492 0.22213 0.22788 0.23511 0.24454 0.24727 0.25342 0.25922 0.26236 0.26746 0.27199 0.27797 0.28288 0.28601 0.30960 0.31141 0.32779 0.33247 0.33761 0.34136 0.34391 0.35255 0.35481 0.35693 0.36146 0.36585 0.36766 0.37920 0.38302 0.38606 0.39007 0.39522 0.39789 0.40730 0.41725 0.42361 0.42664 0.42990 0.43173 0.43680 0.44420 0.45322 0.46435 0.47002 0.48858 0.49128 0.51029 0.51320 0.52567 0.53333 0.55271 0.56404 0.57865 0.59379 0.60679 0.61288 0.62370 0.62808 0.63722 0.65249 0.66321 0.66716 0.68365 0.70121 0.71079 0.72627 0.75185 0.76008 0.78273 0.80188 0.81620 0.82369 0.82555 0.84019 0.87812 0.88785 0.90233 0.90797 0.92285 0.94904 0.95650 0.96376 0.97980 0.99505 1.01216 1.02380 1.02675 1.04027 1.06378 1.08293 1.09672 1.12870 1.13139 1.14604 1.15514 1.20310 1.21828 1.24016 1.27042 1.30868 1.32149 1.42311 1.43339 1.48191 1.52557 1.61249 1.66737 1.75496 22.25257 22.32284 22.47665 22.48597 22.55277 22.56006 22.56483 22.58021 22.59226 22.64311 22.65142 22.66740 22.67471 22.72387 22.75427 22.79231 31.52181 41.45672 41.53851 41.55353 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 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.226053 -0.442645 -0.250132 -0.032312 0.300789 0.441119 -0.323201 -0.349360 -0.438648 -0.363149 0.219265 0.111535 0.086355 -0.806112 -0.359428 -0.298163 -0.346255 -0.211903 -0.237898 0.107432 0.325698 0.271179 0.236876 0.232561 0.232348 0.228450 0.236357 0.259171 0.280942 0.254374 0.237500 0.238576 0.384731 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.226053 -0.057915 -0.250132 -0.032312 0.300789 0.441119 0.002497 -0.078182 -0.201772 -0.130588 0.219265 0.111535 0.086355 -0.108956 -0.100257 -0.017221 -0.091882 0.025597 0.000679 0.107432 0.00000 7.06208081e-01 9.87720651e-01 3.36654970e-01 3.13722354e+02 -9.71137887e+00 2.21976199e+02 6.69490867e+00 7.81960993e-01 9.33730326e+01 -6.7113 -3.0526 -0.0006 -0.0001 0.0005 4.2061 15.5328 22.2070 36.8590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0534 21.8754 36.8443 57.9133 69.4405 84.0418 97.6546 110.8007 143.7854 159.7402 196.7965 222.7750 265.9336 281.2980 325.7781 342.3648 353.5646 399.1159 405.7881 421.7401 473.2267 495.0095 520.1386 531.8484 567.0882 581.5690 603.6646 616.3785 637.0294 654.5494 683.0355 691.0959 724.0555 754.2426 769.0600 781.4302 805.4842 828.5345 853.5058 865.1892 878.4671 962.8899 968.8805 984.4835 992.6402 994.6108 996.4690 1001.5191 1011.3669 1042.3831 1046.3375 1061.6587 1110.3362 1129.7866 1160.1196 1177.1707 1197.4063 1202.0832 1226.3627 1267.9305 1298.0850 1315.5601 1322.2926 1335.2792 1372.2289 1380.4865 1395.2194 1416.5228 1427.6049 1467.8084 1469.8258 1470.8926 1505.0854 1529.8602 1567.4681 1575.2157 1593.3004 1617.9238 1620.2337 1633.5155 2976.4930 2986.0217 3053.9331 3090.6089 3123.0272 3133.0862 3136.2103 3151.9895 3156.2698 3164.9884 3175.3115 3183.9929 3533.0979 1.7263 1.8558 5.0028 4.9656 8.5575 6.4188 4.1703 5.3368 5.0448 5.0463 4.4037 5.8186 4.6844 4.9026 5.2530 3.3666 7.5919 5.7856 2.9527 3.2995 3.1137 6.3555 3.5421 6.0288 5.5410 1.2301 5.2680 5.9597 6.5513 4.1891 3.7219 4.3973 3.8109 3.3589 2.3990 1.9696 4.9600 3.7662 1.8504 1.2433 1.4669 1.6845 1.3831 1.4645 1.4034 3.8490 1.4196 1.4003 2.9890 2.2848 1.5941 4.1460 1.8699 1.3218 1.6578 1.0846 2.8120 1.1549 2.9209 1.5730 4.2561 2.4908 1.3133 1.4344 4.4213 6.1184 1.2565 3.5214 2.4298 1.0749 1.8585 1.3176 2.5385 6.9042 6.9927 6.1165 6.3998 6.6273 8.0693 8.5920 1.0379 1.0880 1.0965 1.0988 1.0888 1.0906 1.0863 1.0912 1.0953 1.0963 1.0958 1.0973 1.0642 0.0002 0.0005 0.0040 0.0098 0.0243 0.0267 0.0234 0.0386 0.0614 0.0759 0.1005 0.1701 0.1952 0.2286 0.3285 0.2325 0.5592 0.5430 0.2865 0.3458 0.4108 0.9175 0.5646 1.0048 1.0499 0.2451 1.1311 1.3340 1.5664 1.0574 1.0231 1.2374 1.1771 1.1258 0.8360 0.7086 1.8960 1.5233 0.7942 0.5483 0.6670 0.9202 0.7649 0.8363 0.8147 2.2434 0.8305 0.8275 1.8013 1.4627 1.0283 2.7533 1.3582 0.9941 1.3146 0.8855 2.3754 0.9832 2.5883 1.4899 4.2254 2.5399 1.3530 1.5069 4.9052 6.8699 1.4411 4.1631 2.9176 1.3644 2.3656 1.6795 3.3880 9.5206 10.1226 8.9420 9.5722 10.2212 12.4808 13.5080 5.4178 5.7158 6.0253 6.1840 6.2570 6.3075 6.2950 6.3874 6.4288 6.4702 6.5094 6.5544 7.8270 2.1872 0.1631 0.6398 1.5012 1.2246 0.3049 0.3868 8.3991 3.1319 9.8072 17.7481 5.8637 0.9396 0.9120 4.7422 4.3797 7.0983 8.0971 0.5290 8.4924 14.8261 36.2809 11.2711 4.9242 16.3783 105.6244 32.4958 16.2735 5.9045 9.7214 48.2768 18.9265 5.3862 28.9233 72.6156 21.2236 12.7608 40.8680 43.5644 1.7027 0.8448 22.5860 5.2417 6.3012 12.7340 250.5228 16.7403 5.3346 4.1362 10.6635 15.9381 6.2689 64.1767 11.2248 107.0276 0.4708 6.6354 31.6384 0.3161 12.7703 224.3753 84.9900 4.7688 2.6575 6.8487 2.4438 18.9846 22.2337 7.6371 20.1379 78.9028 1.2519 5.7225 199.2639 49.4429 36.2555 5.1304 120.5549 19.2641 288.0348 27.3700 35.6160 18.3554 16.9139 18.0863 17.0249 2.8983 7.8639 8.5182 14.6136 44.9150 8.6455 48.7709 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 0.08 -0.01 0.01 0.07 -0.01 0.02 0.06 0.01 0.00 0.01 0.00 0.00 0.03 -0.01 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.05 -0.02 0.02 -0.12 0.02 -0.01 -0.06 0.01 0.00 -0.03 0.00 0.00 0.02 0.03 -0.01 -0.09 0.02 -0.01 -0.07 -0.01 0.01 0.04 0.00 -0.01 0.02 0.00 0.00 0.05 0.00 0.00 -0.03 -0.01 0.01 0.00 -0.40 -0.23 -0.40 0.05 -0.05 0.35 0.28 0.37 -0.41 0.03 -0.02 -0.06 0.00 0.00 -0.02 -0.01 0.00 0.01 0.03 -0.02 -0.12 0.02 -0.01 -0.10 -0.02 0.02 0.10 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