Gaussian 09 GINC-KIMIK2035 CBGUSER 000277504 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.1821999999998 0 1 AuxInfo=1/0/N:18,22,21,19,20,14,16,17,12,15,11,10,8,13,9,7,5,6,3,4,1,2/E:(4,5)(7,8)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:38OOO1O1N2NCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4;s1;s7;s5s7;s9;s8;s8;s6s11;s12;s13s14;s10;s10;s1;s16;s17;s19s20;s2;s7;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17988.inp" -scrdir="/scratch/" chk=000277504.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277504 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 16 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 7 18 5 22 6 6 9 13 8 9 23 11 12 10 16 17 13 24 14 25 15 15 26 27 19 28 20 29 30 31 32 21 33 21 34 35 36 37 38 1.4488 1.4417 1.3815 1.4651 1.2217 1.2199 1.3011 1.4791 1.515 1.5305 1.117 1.4018 1.4005 1.4839 1.4026 1.4033 1.4003 1.0998 1.4011 1.0913 1.4054 1.3938 1.0903 1.0949 1.3975 1.0897 1.3964 1.0938 1.0934 1.0939 1.0984 1.3987 1.0887 1.3993 1.0887 1.0886 1.0938 1.0927 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 7 5 2 3 3 4 1 1 1 8 8 9 7 7 11 5 5 7 9 9 16 8 8 13 8 8 14 6 6 11 12 12 15 13 13 14 10 10 19 10 10 20 1 1 1 30 30 31 16 16 21 17 17 21 19 19 20 2 2 2 36 36 37 1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 18 22 9 4 13 13 8 9 23 9 23 23 11 12 12 7 10 10 16 17 17 13 24 24 14 25 25 11 15 15 15 26 26 14 27 27 19 28 28 20 29 29 30 31 32 31 32 32 21 33 33 21 34 34 20 35 35 36 37 38 37 38 38 114.0708 108.279 114.6928 124.5978 117.5236 117.8781 110.3628 103.0992 109.0998 113.6627 110.9176 109.368 119.6843 120.275 120.0364 117.0138 127.7973 115.1858 120.2174 119.6322 120.1498 118.9706 119.9849 121.0439 120.3419 120.1947 119.4622 119.469 119.1364 121.3934 120.2876 119.8548 119.8573 118.9659 119.7956 121.2383 119.7173 119.939 120.3384 119.7985 119.3606 120.8388 110.5952 110.8147 102.1476 111.5051 110.8574 110.563 120.1692 119.8284 120.0014 120.1128 119.8865 120.0004 120.049 119.9782 119.9722 110.3749 110.5037 100.9015 111.0959 111.6288 111.9243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 18 18 18 7 7 7 22 5 5 5 2 2 3 3 4 4 1 1 9 9 23 23 1 1 8 8 23 23 7 7 12 12 7 7 11 11 5 5 7 7 9 9 17 17 9 9 16 16 8 8 24 24 8 8 25 25 6 6 11 11 12 12 26 26 10 10 28 28 10 10 29 29 16 16 33 33 17 17 34 34 1 1 1 1 1 1 2 2 2 2 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 7 7 7 18 18 18 5 22 22 22 9 9 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 9 23 30 31 32 9 36 37 38 7 10 11 15 11 15 11 12 11 12 11 12 5 10 5 10 5 10 13 24 13 24 14 25 14 25 16 17 16 17 19 28 19 28 20 29 20 29 6 15 6 15 15 26 15 26 14 27 14 27 13 27 13 27 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 35 76.5817 -161.689 -45.5274 63.5025 -60.6788 -178.4665 -177.508 61.3186 -61.9667 179.4794 -179.6612 1.0139 176.0967 -3.5237 -4.1645 176.2152 31.3666 -149.384 -83.8837 95.3658 152.3984 -28.3522 -95.8261 83.5845 23.6472 -156.9423 148.2035 -32.386 -179.9693 0.306 0.7795 -178.9453 -179.74 -0.1187 -0.4932 179.1281 -54.3383 125.3765 126.3263 -53.9589 -179.6193 1.2156 0.6673 -178.4978 179.9189 -0.6115 -0.3661 179.1035 179.718 -0.6704 -0.5602 179.0513 0.0771 179.8589 -179.547 0.2348 179.874 0.0281 0.2612 -179.5847 0.0406 179.8841 -179.7413 0.1023 -0.4424 179.9176 178.7193 -0.9207 -0.1615 179.613 -179.6231 0.1514 -0.0829 -179.7868 179.5564 -0.1474 0.3866 -179.9095 -179.3877 0.3162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11737 LenP2D= 37238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.63D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00387 0.00494 0.00644 0.00669 0.00834 0.01070 0.01146 0.01475 0.01543 0.01647 0.01877 0.01965 0.02047 0.02065 0.02067 0.02077 0.02078 0.02092 0.02101 0.02104 0.02109 0.02112 0.02113 0.02119 0.02123 0.02129 0.02224 0.03655 0.05676 0.06302 0.08560 0.09555 0.09959 0.10039 0.10570 0.10610 0.15174 0.15936 0.15958 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16008 0.16019 0.16061 0.16087 0.16472 0.18816 0.19396 0.21058 0.21960 0.22006 0.22056 0.22878 0.23414 0.23586 0.24643 0.24970 0.25003 0.25024 0.25050 0.25154 0.25547 0.28135 0.29073 0.31494 0.31980 0.33177 0.33765 0.33877 0.34060 0.34213 0.34245 0.34375 0.34401 0.34423 0.34522 0.34662 0.34762 0.34788 0.34875 0.34961 0.34967 0.35130 0.36259 0.38557 0.40433 0.40482 0.41306 0.41607 0.41887 0.42211 0.44903 0.45139 0.45377 0.45393 0.45681 0.45915 0.46145 0.47301 0.51286 0.66807 0.76636 0.95033 RFO step: Lambda=-7.21510071D-08. 1 2 0.00119535 0.00000049 0.00000021 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.79783 2.77945 2.73824 2.78991 2.44216 2.43904 2.49961 2.80885 2.88466 2.91086 2.10448 2.66980 2.67444 2.81126 2.69395 2.69466 2.66023 2.06446 2.67458 2.07316 2.67128 2.66082 2.06871 2.06530 2.66560 2.06259 2.66328 2.06837 2.09912 2.09288 2.08021 2.67194 2.07076 2.67309 2.07064 2.07061 2.08530 2.08594 2.08175 1.96914 1.87769 1.99228 2.16168 2.05832 2.06319 1.95235 1.84809 1.89802 1.99751 1.88961 1.87486 2.10131 2.09903 2.08283 1.96150 2.26222 2.05946 2.13526 2.08111 2.06629 2.07412 2.10473 2.10434 2.11060 2.08560 2.08697 2.07343 2.06958 2.14016 2.09839 2.09448 2.09030 2.06019 2.08875 2.13423 2.10266 2.08558 2.09493 2.10942 2.07888 2.09382 1.94184 1.94855 1.84266 1.90363 1.91474 1.91153 2.10472 2.08504 2.09341 2.09858 2.08929 2.09529 2.08456 2.09919 2.09942 1.92713 1.92930 1.82667 1.91821 1.92888 1.93213 1.20319 -2.89309 -0.88296 1.00643 -1.12481 3.08253 -3.05406 1.06862 -1.05773 -3.13862 3.10982 -0.02703 3.13073 -0.00553 -0.01157 3.13536 0.68613 -2.45090 -1.41572 1.73044 2.77721 -0.35982 -1.69450 1.44295 0.46429 -2.68144 2.56278 -0.58295 3.13915 -0.00360 -0.00696 3.13347 -3.13210 0.00270 0.01401 -3.13438 -0.52185 2.65507 2.62471 -0.48156 -3.09108 0.04742 0.01548 -3.12921 3.10441 -0.08674 -0.00326 3.08878 -3.13988 -0.00384 0.00288 3.13892 -0.01026 3.13803 3.13813 0.00324 -3.13956 -0.00308 0.00758 -3.13913 -0.00048 -3.13681 3.13443 -0.00190 -0.01584 3.13273 3.12886 -0.00575 -0.00876 3.12460 -3.10038 0.03298 0.00363 -3.13218 3.13822 0.00241 0.00861 -3.13876 -3.12472 0.01109 0.00002 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00002 -0.00010 0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00004 0.00002 -0.00005 -0.00002 0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00006 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00010 -0.00002 0.00001 0.00000 -0.00001 -0.00009 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0.00016 -0.00075 -0.00065 -0.00092 -0.00083 -0.00098 -0.00088 0.00079 0.00058 0.00079 0.00058 0.00076 0.00055 -0.00005 0.00000 -0.00015 -0.00010 0.00004 0.00000 0.00014 0.00009 0.00066 0.00065 0.00092 0.00091 0.00009 0.00023 0.00010 0.00024 -0.00013 -0.00023 -0.00014 -0.00025 0.00007 0.00006 0.00002 0.00001 -0.00004 -0.00003 0.00000 0.00002 0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00002 -0.00005 -0.00003 -0.00001 -0.00009 -0.00015 -0.00022 0.00009 0.00005 0.00020 0.00015 -0.00004 -0.00006 0.00004 0.00002 0.00000 0.00001 0.00005 0.00006 2.79784 2.77943 2.73813 2.78991 2.44219 2.43908 2.49968 2.80858 2.88477 2.91087 2.10446 2.66978 2.67440 2.81127 2.69396 2.69467 2.66031 2.06443 2.67451 2.07314 2.67131 2.66083 2.06871 2.06526 2.66559 2.06255 2.66329 2.06835 2.09905 2.09282 2.08018 2.67193 2.07074 2.67303 2.07061 2.07059 2.08525 2.08589 2.08174 1.96925 1.87779 1.99227 2.16160 2.05838 2.06321 1.95224 1.84829 1.89792 1.99751 1.88954 1.87494 2.10133 2.09900 2.08285 1.96154 2.26211 2.05952 2.13533 2.08107 2.06627 2.07409 2.10480 2.10430 2.11064 2.08555 2.08698 2.07342 2.06960 2.14014 2.09838 2.09446 2.09033 2.06020 2.08871 2.13427 2.10265 2.08558 2.09495 2.10945 2.07884 2.09383 1.94184 1.94853 1.84255 1.90369 1.91478 1.91155 2.10473 2.08509 2.09335 2.09855 2.08933 2.09528 2.08459 2.09917 2.09941 1.92712 1.92929 1.82660 1.91822 1.92892 1.93217 1.20284 -2.89338 -0.88309 1.00657 -1.12473 3.08266 -3.05341 1.06843 -1.05793 -3.13881 3.10965 -0.02696 3.13092 -0.00533 -0.01141 3.13551 0.68538 -2.45156 -1.41664 1.72961 2.77623 -0.36070 -1.69371 1.44353 0.46509 -2.68086 2.56354 -0.58241 3.13910 -0.00360 -0.00711 3.13337 -3.13206 0.00269 0.01415 -3.13429 -0.52119 2.65572 2.62563 -0.48065 -3.09099 0.04764 0.01558 -3.12897 3.10428 -0.08697 -0.00341 3.08853 -3.13981 -0.00378 0.00290 3.13893 -0.01031 3.13800 3.13813 0.00326 -3.13954 -0.00308 0.00761 -3.13912 -0.00052 -3.13683 3.13437 -0.00194 -0.01585 3.13264 3.12872 -0.00598 -0.00866 3.12464 -3.10018 0.03313 0.00359 -3.13223 3.13825 0.00243 0.00861 -3.13875 -3.12467 0.01116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000015 0.005119 0.001195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.772730e-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 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 7 18 5 22 6 6 9 13 8 9 23 11 12 10 16 17 13 24 14 25 15 15 26 27 19 28 20 29 30 31 32 21 33 21 34 35 36 37 38 1.4805 1.4708 1.449 1.4764 1.2923 1.2907 1.3227 1.4864 1.5265 1.5404 1.1136 1.4128 1.4153 1.4877 1.4256 1.426 1.4077 1.0925 1.4153 1.0971 1.4136 1.408 1.0947 1.0929 1.4106 1.0915 1.4093 1.0945 1.1108 1.1075 1.1008 1.4139 1.0958 1.4145 1.0957 1.0957 1.1035 1.1038 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 7 5 2 3 3 4 1 1 1 8 8 9 7 7 11 5 5 7 9 9 16 8 8 13 8 8 14 6 6 11 12 12 15 13 13 14 10 10 19 10 10 20 1 1 1 30 30 31 16 16 21 17 17 21 19 19 20 2 2 2 36 36 37 1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 18 22 9 4 13 13 8 9 23 9 23 23 11 12 12 7 10 10 16 17 17 13 24 24 14 25 25 11 15 15 15 26 26 14 27 27 19 28 28 20 29 29 30 31 32 31 32 32 21 33 33 21 34 34 20 35 35 36 37 38 37 38 38 112.8237 107.5836 114.1493 123.8553 117.9329 118.2118 111.8615 105.888 108.7485 114.4489 108.2669 107.4214 120.3964 120.2658 119.3373 112.3857 129.6156 117.9982 122.3415 119.239 118.3895 118.8382 120.5921 120.5696 120.9283 119.4959 119.5747 118.799 118.578 122.6223 120.2286 120.0048 119.7654 118.0404 119.6767 122.2823 120.4738 119.4952 120.0308 120.8607 119.1111 119.9673 111.2595 111.6438 105.5764 109.0698 109.7065 109.5227 120.5915 119.4637 119.9435 120.2398 119.7075 120.0511 119.4368 120.2747 120.2877 110.4163 110.5406 104.6606 109.9051 110.517 110.703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 18 18 18 7 7 7 22 5 5 5 2 2 3 3 4 4 1 1 9 9 23 23 1 1 8 8 23 23 7 7 12 12 7 7 11 11 5 5 7 7 9 9 17 17 9 9 16 16 8 8 24 24 8 8 25 25 6 6 11 11 12 12 26 26 10 10 28 28 10 10 29 29 16 16 33 33 17 17 34 1 1 1 1 1 1 2 2 2 2 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 7 7 7 18 18 18 5 22 22 22 9 9 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 9 23 30 31 32 9 36 37 38 7 10 11 15 11 15 11 12 11 12 11 12 5 10 5 10 5 10 13 24 13 24 14 25 14 25 16 17 16 17 19 28 19 28 20 29 20 29 6 15 6 15 15 26 15 26 14 27 14 27 13 27 13 27 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 68.9377 -165.7619 -50.5896 57.6641 -64.4466 176.6161 -174.9849 61.2275 -60.6037 -179.8296 178.1793 -1.5489 179.3777 -0.3169 -0.6627 179.6426 39.3123 -140.4265 -81.1146 99.1467 159.1226 -20.6162 -97.0878 82.675 26.602 -153.6352 146.8363 -33.4009 179.8603 -0.2064 -0.3986 179.5347 -179.4561 0.1545 0.8024 -179.587 -29.8997 152.1241 150.385 -27.5913 -177.1057 2.7169 0.887 -179.2904 177.8695 -4.9697 -0.187 176.9738 -179.9018 -0.2201 0.165 179.8466 -0.5881 179.7959 179.8017 0.1857 -179.8835 -0.1767 0.4342 -179.859 -0.0274 -179.726 179.5896 -0.1091 -0.9078 179.492 179.2705 -0.3297 -0.5018 179.0263 -177.6385 1.8897 0.2082 -179.4605 179.8065 0.1378 0.4935 -179.8379 -179.033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:18,22,21,19,20,14,16,17,12,15,11,10,8,13,9,7,5,6,3,4,1,2/E:(4,5)(7,8)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:38OOO1O1N2NCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4;s1;s7;s5s7;s9;s8;s8;s6s11;s12;s13s14;s10;s10;s1;s16;s17;s19s20;s2;s7;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.267955 0.000000 6.253492 7.160786 0.000000 4.865698 6.165876 2.161725 0.000000 3.109424 1.381502 6.135346 5.142793 0.000000 5.081520 6.222552 1.221697 1.219869 5.135428 0.000000 1.448788 3.671501 6.076037 5.109702 2.417496 5.009360 0.000000 2.433488 4.149819 4.725703 4.142773 2.787964 3.768171 1.515038 0.000000 2.333786 2.259024 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5.636124 6.705735 5.518143 6.629734 6.588086 0.000000 2.119461 4.435674 6.940710 6.121364 3.233155 5.882735 1.113641 2.153155 2.154083 2.672075 3.423701 2.625825 4.563688 4.030107 4.838560 3.902424 2.736182 2.634011 4.836943 3.966932 4.873141 5.582720 0.000000 2.665768 4.231947 3.986273 2.448253 2.987740 2.703718 2.766860 2.181845 3.358299 4.765206 1.092463 3.437161 2.177034 3.927353 3.459741 5.856192 5.343028 3.349937 7.157929 6.744983 7.547818 4.416768 3.792651 0.000000 4.025122 5.285282 6.082009 6.086175 4.084192 5.368656 2.748929 2.176102 3.613217 4.428891 3.433730 1.097070 3.882281 2.177022 3.437709 5.249515 4.900148 4.256561 6.280179 6.001325 6.617332 6.091085 2.382612 4.344175 0.000000 5.819119 6.696470 4.839514 5.775979 5.542398 4.660635 4.730475 3.451271 5.570567 6.661128 3.929660 2.179715 3.416791 1.094715 2.170588 7.378717 7.297313 5.883531 8.525868 8.463686 9.024392 7.022619 4.713110 5.022050 2.504242 0.000000 6.179430 6.952783 2.422365 3.971574 5.822938 2.689333 5.470540 3.944053 6.263778 7.646725 3.452920 3.452853 2.173118 2.195636 1.092907 8.454625 8.387250 6.281408 9.772785 9.719110 10.352681 6.827294 5.915188 4.344444 4.359495 2.535364 0.000000 5.091231 2.257085 8.891258 7.884907 2.917768 7.867187 4.215952 5.052053 2.776306 2.180771 5.812135 5.543614 6.848477 6.635573 7.236295 1.091474 3.440083 6.409876 2.173032 3.918477 3.440565 3.535939 4.400904 5.855021 5.354361 7.226354 8.185489 0.000000 2.390747 4.697170 8.668045 7.326360 3.955283 7.463592 2.627553 4.137389 2.708496 2.179443 5.030877 4.965380 6.384874 6.352396 6.977370 3.439823 1.094533 3.066680 3.913179 2.173781 3.439295 6.033782 2.393460 4.895827 4.752998 7.096084 8.068266 4.343860 0.000000 2.140567 6.267091 7.411740 6.375728 5.011459 6.339944 2.723017 3.465505 4.019675 4.423038 4.200627 4.101428 5.285145 5.230536 5.755250 5.811577 3.812487 1.110809 6.530419 4.848225 6.134372 7.307304 2.417558 4.277770 4.086967 5.943202 6.747949 6.486478 2.828626 0.000000 2.142780 6.171147 5.769810 4.760542 4.783161 4.727333 2.780324 2.777055 4.215149 5.132490 2.963073 3.575490 3.858742 4.367498 4.501876 6.520581 4.947544 1.107504 7.507323 6.196849 7.378638 6.895373 3.036863 3.024565 4.026014 5.225192 5.415171 6.960379 4.055822 1.806748 0.000000 2.060241 6.365206 7.149063 5.689218 5.178228 5.997594 3.369642 4.022633 4.452822 5.011440 4.189808 5.048205 5.309863 6.024982 6.151631 6.428644 4.476636 1.100797 7.221014 5.559668 6.860037 7.211213 3.620951 3.833974 5.355258 6.911429 7.094195 7.046821 3.437634 1.808395 1.803647 0.000000 6.633026 4.607096 11.291258 10.204717 5.246328 10.228806 5.968627 7.089336 4.719530 3.450605 8.014756 7.495636 9.144613 8.707821 9.481123 2.170501 3.915054 7.785137 1.095800 3.437077 2.178697 5.846976 5.818250 8.019078 7.049353 9.191372 10.464679 2.495834 5.008927 7.606190 8.545147 8.300706 0.000000 4.881993 6.184527 11.120479 9.783609 5.891477 9.925903 4.980059 6.473902 4.684855 3.454928 7.471948 7.083043 8.807051 8.498254 9.289266 3.922665 2.171980 5.381998 3.437598 1.095734 2.180342 7.625934 4.500505 7.352257 6.608436 9.093421 10.377445 5.014054 2.499289 4.880072 6.408532 5.576457 4.345728 0.000000 6.568174 6.160000 12.255391 11.011570 6.387189 11.104010 6.270746 7.660767 5.435453 3.948923 8.690907 8.133181 9.963535 9.498014 10.352916 3.445677 3.442045 7.399766 2.182184 2.182867 1.095720 7.562288 5.870432 8.628821 7.577038 10.000765 11.411317 4.344725 4.345262 6.993713 8.341320 7.734844 2.513303 2.515889 0.000000 5.114409 2.129307 6.276247 4.865430 2.624488 5.300403 4.808585 4.844399 3.838996 4.734095 4.409917 5.835681 5.101025 6.372684 6.058193 4.914776 5.901508 6.466666 6.169053 6.974292 7.097979 1.103495 5.788908 3.950776 6.443964 7.286918 6.771277 4.353729 6.135319 7.204332 6.619082 6.845485 6.600049 7.893849 8.089212 0.000000 5.640801 2.131118 6.117759 5.329227 2.621306 5.334768 4.859215 4.627710 3.886617 4.807738 4.446527 5.219587 4.887265 5.601807 5.458718 4.760997 6.163852 6.943964 6.065391 7.215150 7.180946 1.103831 5.673111 4.429019 5.733086 6.339017 6.099051 3.949872 6.531360 7.522027 6.983508 7.563204 6.368815 8.227387 8.173512 1.807087 0.000000 6.220797 2.053395 7.692441 6.551787 3.285871 6.811604 5.660795 5.856195 4.363278 4.839763 5.753216 6.621899 6.431071 7.218778 7.141857 4.480078 6.148071 7.652506 5.563973 6.970380 6.728213 1.101616 6.447071 5.488678 7.010475 7.984834 7.845170 3.647893 6.673775 8.216543 7.915300 8.116449 5.705128 7.990236 7.613596 1.812009 1.814323 0.000000 0.5110511 0.1513341 0.1372795 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= 241 241 241 241 241 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11690 LenP2D= 36962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.17D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 240 241 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1027.80163786516 -1027.84520227227 -0.043564407109 -1025.74026634612 2.104935926146 -1027.98047969574 -2.240213349620 -1028.08312829755 -0.102648601808 -1027.93482198289 0.148306314657 -1028.18141644966 -0.246594466764 -1028.20789014899 -0.026473699334 -1028.21051566227 -0.002625513276 -1028.21222794533 -0.001712283058 -1028.21228903405 -0.000061088724 -1028.21235579614 -0.000066762086 -1028.21235094579 0.000004850350 -1028.21235719267 -0.000006246887 -1028.21235728958 -0.000000096908 -1028.21235740554 -0.000000115962 -1028.21235745904 -0.000000053496 -1028.21235746616 -0.000000007120 -1028.21235746641 -0.000000000255 -1028.21235746641 0.000000000002 -1028.21235746644 -0.000000000032 -1028.21235747 21 1.024689720577e+03 -5.891576034838e+03 2.093555731705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18213581e+00 1.77616286e+00 -4.37550980e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 7 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 1 1 1 -0.008076345 -0.011847213 0.001689924 -0.021837575 -0.010539348 -0.013780528 0.088896035 -0.001900615 -0.034915933 -0.043119796 -0.066831818 0.054588266 0.032717785 0.010080780 0.012683850 -0.036967520 0.055877288 -0.016188038 0.000044316 -0.007711275 -0.006876676 -0.006289979 0.003694507 0.000864432 -0.005594263 0.019247698 0.006953075 0.010518840 -0.008488391 -0.004216225 -0.001781618 -0.011181170 0.005894114 -0.001409517 0.005892671 -0.001500140 -0.007224418 0.010056934 -0.003060315 0.001866388 0.007892073 -0.005711027 0.014422037 -0.006065058 -0.002105034 -0.000005021 -0.000189684 -0.008827260 0.003310967 -0.001157215 0.011831677 -0.001979951 -0.010939801 0.007095960 -0.003097242 0.003399827 -0.008913284 -0.005005535 0.000894261 0.007936365 -0.010665635 0.003512877 0.001131451 -0.011683463 0.000224860 -0.002341764 0.001198655 -0.001971767 -0.004061197 0.002638347 0.003536476 -0.001723419 -0.002641351 0.002843334 0.000034943 0.001828598 0.002234238 -0.001436427 -0.000753296 -0.000752551 0.000876040 0.001594426 -0.000066279 -0.002539002 0.000217841 -0.000734507 -0.000645105 -0.002570272 0.009832085 0.003659789 0.008435407 0.003983591 0.002814563 0.002778015 0.004054316 0.007306496 -0.002372950 0.001594256 -0.003945857 -0.002363148 -0.000045613 0.004184597 -0.004781827 0.001553341 0.000109078 0.002612262 -0.004622018 0.002743096 0.005421436 0.001412484 -0.003968627 0.001719368 -0.006773571 -0.005641860 0.088896035 0.015809743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1028.23586649818 -1028.23590552770 -0.000039029515 -1028.23590476449 0.000000763213 -1028.23590564910 -0.000000884614 -1028.23590576386 -0.000000114764 -1028.23590588776 -0.000000123899 -1028.23590589591 -0.000000008144 -1028.23590589622 -0.000000000316 -1028.23590589637 -0.000000000143 -1028.23590589636 0.000000000005 -1028.23590590 10 1.023409485327e+03 -5.846298913183e+03 2.071753049566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811027 -18.797067 -18.796840 -18.780279 -14.207450 -14.054273 -9.979246 -9.973325 -9.956428 -9.946176 -9.943424 -9.940099 -9.936362 -9.935295 -9.933952 -9.931867 -9.929116 -9.915290 -9.913611 -9.912554 -9.912480 -9.910926 -1.106018 -0.989589 -0.950409 -0.947457 -0.822491 -0.812525 -0.779430 -0.744392 -0.716537 -0.696257 -0.681478 -0.667664 -0.642585 -0.624800 -0.604141 -0.577366 -0.558656 -0.551463 -0.533419 -0.506582 -0.492321 -0.482420 -0.465016 -0.461734 -0.455309 -0.443410 -0.440147 -0.432498 -0.424206 -0.411600 -0.408493 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0.000006070 -0.000023513 -0.000007909 -0.000021756 -0.000003894 -0.000002800 0.000001675 0.000001570 -0.000010589 -0.000002009 0.000008621 0.000012255 0.000002789 0.000005288 -0.000009946 0.000005513 0.000004252 -0.000002491 -0.000008493 0.000010437 -0.000004818 -0.000017735 -0.000009563 0.000011649 -0.000009725 0.000002401 0.000009678 284.1821999999998 AuxInfo=1/0/N:18,22,21,19,20,14,16,17,12,15,11,10,8,13,9,7,5,6,3,4,1,2/E:(4,5)(7,8)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:38OOO1O1N2NCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4;s1;s7;s5s7;s9;s8;s8;s6s11;s12;s13s14;s10;s10;s1;s16;s17;s19s20;s2;s7;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000277504 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:18,22,21,19,20,14,16,17,12,15,11,10,8,13,9,7,5,6,3,4,1,2/E:(4,5)(7,8)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:38OOO1O1N2NCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4;s1;s7;s5s7;s9;s8;s8;s6s11;s12;s13s14;s10;s10;s1;s16;s17;s19s20;s2;s7;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18759.inp" -scrdir="/scratch/" chk=000277504-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277504 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 16 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000131 0.000038 0.115323 0.027713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.209817e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1722.9005006515 252 592 252 79 79 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:18,22,21,19,20,14,16,17,12,15,11,10,8,13,9,7,5,6,3,4,1,2/E:(4,5)(7,8)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:38OOO1O1N2NCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4;s1;s7;s5s7;s9;s8;s8;s6s11;s12;s13s14;s10;s10;s1;s16;s17;s19s20;s2;s7;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.376249 0.000000 6.447279 7.152198 0.000000 5.029887 5.949165 2.279138 0.000000 3.154847 1.449015 6.143400 4.978637 0.000000 5.219121 6.104105 1.292333 1.290686 5.033274 0.000000 1.480549 3.715123 6.179464 5.156775 2.382065 5.042191 0.000000 2.491051 4.176844 4.810604 4.188640 2.747363 3.784377 1.526495 0.000000 2.411095 2.327561 6.834829 5.674278 1.322734 5.685500 1.540358 2.578615 0.000000 3.204238 2.869736 8.319798 7.116939 2.544048 7.168253 2.595633 3.894512 1.487656 0.000000 2.929315 4.405876 3.648933 2.776388 3.053363 2.491389 2.551197 1.412799 3.348324 4.798219 0.000000 3.709689 5.011603 5.009156 5.012171 3.706249 4.271594 2.551636 1.415254 3.504904 4.625253 2.440946 0.000000 4.291338 5.374665 2.383082 2.385166 4.141774 1.486378 3.834722 2.428228 4.605461 6.066870 1.407730 2.785217 0.000000 4.874399 5.888522 4.176829 4.803519 4.655638 3.775868 3.859214 2.462739 4.737812 5.948307 2.834987 1.415327 2.419117 0.000000 5.125419 6.060831 2.769746 3.653250 4.851882 2.493529 4.378059 2.851628 5.206346 6.583582 2.474966 2.447925 1.413580 1.408043 0.000000 4.601587 2.836948 9.188701 8.073874 3.151530 8.096274 3.871673 4.975796 2.552345 1.425578 5.853581 5.531535 7.017313 6.766468 7.441955 0.000000 3.133211 4.205065 9.069915 7.778524 3.740888 7.881377 2.974998 4.471595 2.513723 1.425953 5.432271 5.204655 6.766870 6.604131 7.297674 2.449216 0.000000 1.470823 5.814375 6.630317 5.397490 4.525205 5.498735 2.458604 3.053878 3.747096 4.421060 3.460035 3.988732 4.595781 5.025327 5.295152 5.842880 4.035852 0.000000 5.599368 4.143243 10.573344 9.427397 4.546459 9.470182 5.005767 6.222876 3.838563 2.462032 7.173400 6.706725 8.365648 7.984869 8.751604 1.410573 2.819260 6.717460 0.000000 4.475616 5.172668 10.471512 9.174768 4.972148 9.287993 4.355523 5.832933 3.815260 2.466037 6.836487 6.447505 8.159474 7.854737 8.633996 2.827043 1.409350 5.229033 2.442544 0.000000 5.557696 5.155826 11.162314 9.926612 5.305540 10.010803 5.210563 6.593961 4.339818 2.853206 7.604762 7.113126 8.877471 8.477287 9.291762 2.453351 2.448507 6.469217 1.413931 1.414536 0.000000 5.311215 1.476355 6.695698 5.550483 2.360466 5.770040 4.729785 4.810973 3.571656 4.328636 4.654126 5.621046 5.343483 6.205326 6.091829 4.264764 5.636123 6.705735 5.518143 6.629735 6.588086 0.000000 2.119462 4.435674 6.940710 6.121364 3.233154 5.882735 1.113641 2.153154 2.154083 2.672075 3.423701 2.625825 4.563688 4.030107 4.838559 3.902424 2.736182 2.634012 4.836943 3.966932 4.873141 5.582721 0.000000 2.665767 4.231947 3.986274 2.448253 2.987739 2.703718 2.766860 2.181846 3.358299 4.765205 1.092463 3.437161 2.177034 3.927353 3.459741 5.856192 5.343028 3.349937 7.157929 6.744984 7.547818 4.416769 3.792651 0.000000 4.025121 5.285282 6.082009 6.086175 4.084191 5.368656 2.748929 2.176101 3.613217 4.428890 3.433729 1.097070 3.882281 2.177021 3.437708 5.249515 4.900148 4.256561 6.280179 6.001325 6.617332 6.091085 2.382612 4.344175 0.000000 5.819119 6.696470 4.839513 5.775979 5.542398 4.660635 4.730475 3.451271 5.570567 6.661128 3.929659 2.179715 3.416791 1.094715 2.170587 7.378717 7.297313 5.883530 8.525868 8.463686 9.024392 7.022619 4.713110 5.022050 2.504242 0.000000 6.179430 6.952782 2.422365 3.971575 5.822938 2.689334 5.470540 3.944053 6.263778 7.646725 3.452920 3.452853 2.173118 2.195636 1.092908 8.454625 8.387250 6.281408 9.772786 9.719110 10.352681 6.827294 5.915188 4.344445 4.359494 2.535363 0.000000 5.091231 2.257085 8.891258 7.884907 2.917768 7.867188 4.215951 5.052052 2.776306 2.180770 5.812135 5.543614 6.848477 6.635573 7.236295 1.091473 3.440082 6.409876 2.173032 3.918476 3.440565 3.535939 4.400903 5.855021 5.354361 7.226355 8.185490 0.000000 2.390746 4.697170 8.668045 7.326360 3.955282 7.463591 2.627553 4.137388 2.708496 2.179443 5.030877 4.965379 6.384873 6.352396 6.977369 3.439823 1.094534 3.066680 3.913180 2.173782 3.439296 6.033783 2.393460 4.895827 4.752998 7.096083 8.068266 4.343860 0.000000 2.140567 6.267091 7.411740 6.375728 5.011459 6.339943 2.723018 3.465504 4.019674 4.423038 4.200627 4.101427 5.285144 5.230535 5.755249 5.811577 3.812487 1.110809 6.530419 4.848226 6.134372 7.307304 2.417559 4.277770 4.086967 5.943202 6.747949 6.486478 2.828625 0.000000 2.142780 6.171148 5.769811 4.760543 4.783161 4.727333 2.780324 2.777056 4.215149 5.132490 2.963074 3.575490 3.858742 4.367497 4.501876 6.520581 4.947544 1.107504 7.507323 6.196850 7.378638 6.895374 3.036864 3.024565 4.026014 5.225192 5.415171 6.960379 4.055822 1.806748 0.000000 2.060241 6.365206 7.149063 5.689218 5.178228 5.997594 3.369642 4.022633 4.452822 5.011440 4.189809 5.048205 5.309862 6.024981 6.151631 6.428644 4.476636 1.100797 7.221013 5.559668 6.860037 7.211214 3.620952 3.833973 5.355257 6.911428 7.094195 7.046821 3.437633 1.808395 1.803647 0.000000 6.633026 4.607096 11.291258 10.204717 5.246328 10.228807 5.968628 7.089336 4.719530 3.450605 8.014756 7.495636 9.144613 8.707820 9.481123 2.170501 3.915054 7.785137 1.095800 3.437078 2.178697 5.846976 5.818250 8.019078 7.049353 9.191373 10.464679 2.495834 5.008928 7.606190 8.545148 8.300707 0.000000 4.881992 6.184527 11.120479 9.783608 5.891476 9.925902 4.980058 6.473901 4.684855 3.454928 7.471947 7.083043 8.807050 8.498253 9.289265 3.922665 2.171980 5.381998 3.437598 1.095734 2.180343 7.625933 4.500504 7.352256 6.608435 9.093420 10.377444 5.014054 2.499289 4.880072 6.408532 5.576457 4.345728 0.000000 6.568173 6.160000 12.255391 11.011569 6.387189 11.104010 6.270746 7.660766 5.435453 3.948923 8.690906 8.133180 9.963535 9.498013 10.352915 3.445677 3.442045 7.399766 2.182184 2.182866 1.095719 7.562287 5.870432 8.628820 7.577038 10.000765 11.411316 4.344724 4.345262 6.993713 8.341320 7.734843 2.513303 2.515889 0.000000 5.114409 2.129307 6.276247 4.865429 2.624489 5.300403 4.808584 4.844399 3.838996 4.734095 4.409917 5.835681 5.101025 6.372684 6.058193 4.914776 5.901507 6.466666 6.169053 6.974292 7.097979 1.103495 5.788908 3.950776 6.443963 7.286918 6.771277 4.353730 6.135319 7.204332 6.619083 6.845485 6.600049 7.893848 8.089212 0.000000 5.640800 2.131117 6.117759 5.329226 2.621307 5.334768 4.859215 4.627709 3.886617 4.807738 4.446526 5.219587 4.887265 5.601806 5.458717 4.760997 6.163851 6.943963 6.065392 7.215150 7.180947 1.103832 5.673111 4.429019 5.733085 6.339016 6.099051 3.949873 6.531360 7.522027 6.983508 7.563203 6.368815 8.227386 8.173512 1.807088 0.000000 6.220797 2.053395 7.692440 6.551786 3.285872 6.811603 5.660794 5.856195 4.363277 4.839762 5.753215 6.621899 6.431071 7.218777 7.141856 4.480078 6.148071 7.652506 5.563973 6.970380 6.728214 1.101615 6.447071 5.488678 7.010475 7.984834 7.845170 3.647894 6.673776 8.216542 7.915300 8.116448 5.705128 7.990236 7.613596 1.812008 1.814324 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:18,22,21,19,20,14,16,17,12,15,11,10,8,13,9,7,5,6,3,4,1,2/E:(4,5)(7,8)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:38OOO1O1N2NCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4;s1;s7;s5s7;s9;s8;s8;s6s11;s12;s13s14;s10;s10;s1;s16;s17;s19s20;s2;s7;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5110512 0.1513341 0.1372795 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= 13530 NPrTT= 69888 LenC2= 11690 LenP2D= 36962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.17D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 241 241 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1027.81772437440 -1027.87602047340 -0.058296098993 -1021.73766813226 6.138352341138 -1027.86603346076 -6.128365328499 -1028.12099296445 -0.254959503690 -1028.04867239496 0.072320569494 -1028.16529649131 -0.116624096350 -1028.20908983066 -0.043793339350 -1028.23144095373 -0.022351123076 -1028.23377036266 -0.002329408931 -1028.23582390796 -0.002053545299 -1028.23587820351 -0.000054295544 -1028.23588471953 -0.000006516022 -1028.23586838706 0.000016332465 -1028.23586050911 0.000007877950 -1028.23587073354 -0.000010224428 -1028.23587123712 -0.000000503584 -1028.23587162732 -0.000000390198 -1028.23587169511 -0.000000067791 -1028.23587171315 -0.000000018039 -1028.23587171429 -0.000000001141 -1028.23587171441 -0.000000000114 -1028.23587171443 -0.000000000018 -1028.23587171 23 1.023409737252e+03 -5.846299622435e+03 2.071753512817e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227719. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 6.69D+02 1.15D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 4.92D+02 7.54D+00. 114 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.11D+00 9.03D-02. 114 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 9.21D-04 2.65D-03. 90 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.83D-07 4.09D-05. 12 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.36D-11 3.64D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.81D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 561 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.304 27.634 185.756 -4.360 -0.474 160.846 535.138 80.632 359.477 8.585 -9.223 357.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3733.700S 2018-03-20T14:03:04.000+01:00 -18.81102 -18.79707 -18.79684 -18.78027 -14.20746 -14.05426 -9.97924 -9.97333 -9.95642 -9.94618 -9.94343 -9.94009 -9.93636 -9.93529 -9.93395 -9.93186 -9.92911 -9.91528 -9.91361 -9.91254 -9.91247 -9.91092 -1.10602 -0.98959 -0.95041 -0.94745 -0.82249 -0.81252 -0.77943 -0.74439 -0.71654 -0.69625 -0.68147 -0.66766 -0.64258 -0.62480 -0.60414 -0.57736 -0.55865 -0.55146 -0.53342 -0.50658 -0.49232 -0.48242 -0.46502 -0.46173 -0.45531 -0.44341 -0.44015 -0.43249 -0.42420 -0.41160 -0.40849 -0.40542 -0.40449 -0.40114 -0.38780 -0.37820 -0.37701 -0.36136 -0.34906 -0.34509 -0.34105 -0.33586 -0.33254 -0.32366 -0.31804 -0.30645 -0.27987 -0.26629 -0.25819 -0.25361 -0.25164 -0.24893 -0.23498 -0.23442 -0.22797 -0.22270 -0.20739 -0.13483 -0.08479 -0.06636 -0.04724 -0.04311 -0.01473 0.01914 0.05216 0.05893 0.06939 0.08091 0.08440 0.09393 0.09806 0.10360 0.10903 0.11518 0.12046 0.12545 0.13199 0.13579 0.14058 0.14382 0.15400 0.15940 0.16325 0.17129 0.17484 0.17610 0.17864 0.18137 0.19723 0.20291 0.20868 0.21226 0.21948 0.22297 0.23076 0.23708 0.24180 0.24453 0.25414 0.26222 0.26929 0.27593 0.28158 0.28856 0.29393 0.29700 0.30894 0.31342 0.31627 0.31767 0.32657 0.33038 0.33504 0.34190 0.34943 0.35287 0.35708 0.36567 0.37459 0.37513 0.38000 0.38665 0.38853 0.39938 0.40723 0.40987 0.41334 0.41968 0.42560 0.43417 0.44400 0.44980 0.46303 0.47650 0.49155 0.49412 0.50126 0.51176 0.51874 0.53669 0.54361 0.55164 0.55955 0.57017 0.58818 0.59141 0.60222 0.61220 0.61936 0.62459 0.64354 0.66042 0.67280 0.67539 0.68693 0.69365 0.70679 0.71054 0.72078 0.73661 0.74852 0.76798 0.79312 0.80439 0.82364 0.83063 0.83214 0.85306 0.87831 0.88481 0.90240 0.90776 0.93439 0.94529 0.95532 0.96240 0.96780 0.98653 1.00957 1.02568 1.03404 1.04570 1.06147 1.06955 1.08172 1.08678 1.09333 1.11299 1.11782 1.13590 1.14882 1.15445 1.18869 1.21401 1.24767 1.27370 1.32408 1.34387 1.35493 1.36463 1.39349 1.46090 1.48196 1.49332 1.55453 1.67964 1.74915 1.75664 22.27857 22.37535 22.50715 22.51094 22.52409 22.53661 22.54981 22.55315 22.60940 22.63202 22.65639 22.67863 22.68303 22.70203 22.76267 22.77334 31.34807 31.50833 41.45209 41.48809 41.53192 41.55810 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N 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 H H H -0.266779 -0.265976 -0.210632 -0.203214 0.010436 0.017195 -0.307584 0.512179 0.051843 0.316660 -0.470832 -0.440176 0.361304 -0.189383 -0.383575 -0.341298 -0.353671 -0.514732 -0.244957 -0.252409 -0.234095 -0.485658 0.211655 0.319099 0.241736 0.237599 0.287711 0.273434 0.274930 0.200391 0.228282 0.242882 0.228842 0.227214 0.231328 0.237005 0.229933 0.223312 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N C C C C C C C C C C C C C C C C -0.266779 -0.265976 -0.210632 -0.203214 0.010436 0.017195 -0.095929 0.512179 0.051843 0.316660 -0.151734 -0.198440 0.361304 0.048216 -0.095864 -0.067864 -0.078742 0.156823 -0.016115 -0.025195 -0.002766 0.204592 0.00000 -1.65597922e+00 -9.06366377e-01 1.40447711e+00 2.91304293e+02 2.76338430e+01 1.85755642e+02 -4.36047858e+00 -4.74235883e-01 1.60845543e+02 -6.0864 -4.7972 -4.0711 0.0005 0.0007 0.0008 19.1799 24.4610 40.4714 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1617 24.4178 40.4638 42.0071 62.8175 74.1649 86.8051 101.6321 106.7693 134.9902 148.2413 165.9386 172.4755 187.3668 207.3676 247.6095 262.3560 279.1943 298.2246 341.5769 345.0204 381.3717 400.2563 419.3109 427.7559 443.6220 500.2031 514.5856 553.9392 614.5439 622.1317 639.9306 665.4175 680.6657 697.5148 698.6826 712.7471 760.9267 768.0243 782.0413 818.7641 853.3786 880.6594 904.4800 913.7738 935.3402 944.4962 962.1321 968.9109 980.6737 990.1001 990.2779 997.9397 999.2600 1011.3509 1028.3375 1069.8769 1082.0882 1088.7583 1095.3691 1110.1493 1111.7396 1145.7273 1157.4466 1174.7076 1175.1049 1196.6699 1203.1470 1222.9396 1238.2361 1274.2241 1299.4627 1329.9541 1333.5758 1370.4620 1377.5015 1404.8670 1419.8783 1426.1414 1434.8359 1437.6247 1447.3550 1454.4783 1472.1158 1475.7448 1476.1475 1478.9907 1555.2991 1580.8602 1593.3845 1609.0435 1614.8378 2934.7553 2940.4926 2989.7219 3027.2895 3095.0751 3112.6390 3124.9967 3126.3331 3126.5565 3137.6754 3153.5117 3157.1078 3165.1200 3186.9214 3189.8501 3191.5396 6.2292 5.7146 4.4735 6.1676 6.2206 3.3830 2.5725 1.7607 4.8811 2.8520 2.0504 1.7799 4.9156 4.2657 2.6721 5.6115 4.6556 4.6720 5.1539 4.2204 6.4400 8.9454 2.8475 3.9413 3.8288 4.1504 7.9170 5.9665 5.7944 6.2994 4.7995 5.7738 7.9059 4.4976 2.0925 2.0816 6.7153 6.5306 3.4959 2.6722 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