Gaussian 09 GINC-KIMIK2071 CBGUSER 000295944 EM64L-G09RevD.01 18-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 266.19009999999986 0 1 AuxInfo=1/0/N:16,21,19,20,17,18,8,9,12,13,7,14,6,15,11,10,3,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1,21.1/rA:36O1O1NN2N2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;;s6;s6;s1s3s7;s4;s8s11;s9s11;s2s7;s5;s14;s15;s15;s17;s18;s19s20;s3;s7;s7;s8;s9;s12;s13;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21514.inp" -scrdir="/scratch/" chk=000295944.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 000295944 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 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 1 2 3 3 3 4 4 5 6 6 7 7 7 7 8 8 9 9 11 11 12 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 10 14 6 10 22 5 11 15 8 9 10 14 23 24 12 25 13 26 12 13 27 28 16 17 18 29 30 31 19 32 20 33 21 34 21 35 36 1.215 1.2126 1.4291 1.403 1.0393 1.2558 1.438 1.4448 1.4067 1.4138 1.5222 1.5143 1.1157 1.1156 1.3918 1.0964 1.3897 1.0889 1.4098 1.4099 1.093 1.0932 1.4937 1.4086 1.4068 1.0985 1.103 1.1014 1.3956 1.0906 1.3961 1.0911 1.3996 1.0892 1.3989 1.0892 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|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 6 6 10 5 4 3 3 8 10 10 10 14 14 23 6 6 12 6 6 13 1 1 3 4 4 12 8 8 11 9 9 11 2 2 7 5 5 17 14 14 14 29 29 30 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 3 3 3 4 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 22 22 11 15 8 9 9 14 23 24 23 24 24 12 25 25 13 26 26 3 7 7 12 13 13 11 27 27 11 28 28 7 16 16 17 18 18 29 30 31 30 31 31 19 32 32 20 33 33 21 34 34 21 35 35 20 36 36 125.7155 115.8892 118.1295 117.8999 117.6104 122.689 116.9363 120.3696 116.594 108.3299 106.9511 108.6613 111.4702 104.072 119.6753 120.4122 119.9122 119.6981 120.635 119.6667 123.8902 120.6815 115.387 114.5635 125.5141 119.9212 120.2151 120.0766 119.7082 120.1203 120.1763 119.7034 121.3646 122.715 115.9077 114.5911 124.9825 120.3939 112.7737 111.2799 111.509 107.2782 107.0036 106.6671 119.3973 119.8759 120.7268 119.4801 119.9778 120.5421 120.3191 119.7565 119.9243 120.2717 119.7536 119.9746 120.1372 119.9093 119.9535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 22 22 6 6 22 22 11 5 5 4 4 3 3 9 9 3 3 8 8 14 14 23 23 24 24 10 10 23 23 24 24 6 6 25 25 6 6 26 26 4 4 13 13 4 4 12 12 2 2 2 7 7 7 5 5 18 18 5 5 17 17 15 15 32 32 15 15 33 33 17 17 34 34 18 18 35 35 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 10 10 10 10 5 11 11 15 15 8 8 8 8 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 9 8 9 1 7 1 7 15 12 13 17 18 12 25 12 25 13 26 13 26 1 3 1 3 1 3 2 16 2 16 2 16 11 27 11 27 11 28 11 28 8 27 8 27 9 28 9 28 29 30 31 29 30 31 19 32 19 32 20 33 20 33 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 -5.017 175.797 -178.955 1.8589 0.6901 178.3603 174.5055 -7.8242 179.4703 176.3107 -4.0949 164.5986 -17.4781 -178.9214 1.2736 0.2376 -179.5674 179.0099 -1.1606 -0.1962 179.6334 -139.4763 42.7724 97.6482 -80.1031 -13.9903 168.2584 -42.4139 138.843 80.2895 -98.4536 -165.5935 15.6633 -0.0935 179.9832 179.7125 -0.2108 0.0104 179.9866 -179.8208 0.1554 179.5283 -0.5481 -0.0908 179.8328 -179.4419 0.5818 0.1325 -179.8439 -126.6751 -6.0642 112.9042 52.0494 172.6603 -68.3713 178.2658 -1.7948 0.2384 -179.8221 -177.832 2.2071 -0.0214 -179.9822 -0.277 179.8152 179.7842 -0.1237 -0.1587 179.9216 179.8019 -0.1178 0.0995 -179.8635 -179.9928 0.0442 0.1212 -179.9158 -179.9593 0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 9311 LenP2D= 29577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.19D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00147 0.00711 0.00870 0.01175 0.01333 0.01517 0.01759 0.01835 0.01850 0.01946 0.02010 0.02022 0.02045 0.02059 0.02074 0.02080 0.02091 0.02099 0.02104 0.02112 0.02114 0.02123 0.02128 0.02129 0.02519 0.03415 0.04013 0.04467 0.04734 0.06231 0.07002 0.07435 0.10931 0.14939 0.15269 0.15963 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16009 0.16014 0.16073 0.16199 0.16383 0.21803 0.21997 0.22006 0.22854 0.23111 0.23337 0.23571 0.23833 0.24247 0.24937 0.25015 0.25052 0.25132 0.25576 0.28784 0.30128 0.31945 0.32008 0.33098 0.33249 0.33508 0.33598 0.33830 0.34387 0.34465 0.34572 0.34741 0.34892 0.34915 0.34925 0.34953 0.35809 0.35915 0.39399 0.39824 0.40665 0.41415 0.41588 0.41697 0.42983 0.43738 0.43999 0.44763 0.45371 0.45529 0.45635 0.46732 0.47230 0.50272 0.52454 0.64507 0.70465 0.95320 1.04342 RFO step: Lambda=-6.68069344D-08. 1 2 3 0.00151848 0.00000144 0.00000000 0.00000079 0.00000003 0.00000003 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 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 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 2.39378 2.39502 2.67871 2.61752 1.96104 2.47824 2.69648 2.70951 2.68795 2.69908 2.92685 2.89158 2.10117 2.08404 2.65750 2.06152 2.64397 2.07347 2.68301 2.69556 2.06917 2.06717 2.86324 2.68380 2.69253 2.08924 2.07951 2.09332 2.66588 2.06949 2.65891 2.06782 2.67359 2.07007 2.68181 2.07115 2.07079 2.23857 2.04994 1.99327 2.00125 1.99691 2.15485 2.03924 2.08909 2.08432 1.86095 1.86383 1.86338 1.93177 1.84486 2.07975 2.08563 2.11780 2.10722 2.08181 2.09416 2.19172 2.08001 2.01084 2.01808 2.18468 2.08042 2.11839 2.10500 2.05979 2.09150 2.11954 2.07215 2.12895 2.11705 2.03712 2.00967 2.18121 2.09231 1.93833 1.92890 1.90945 1.92209 1.86173 1.90180 2.09753 2.06314 2.12251 2.08690 2.07110 2.12518 2.09329 2.09371 2.09618 2.10330 2.09119 2.08869 2.09304 2.09599 2.09416 -0.02984 3.11584 -3.11085 0.03483 -0.00210 3.10126 3.08055 -0.09927 -3.14078 -3.13707 0.00622 -3.13598 0.00621 -3.13611 0.00844 0.00128 -3.13735 3.13612 -0.00718 -0.00155 3.13834 -2.68601 0.49119 1.48657 -1.61942 -0.47956 2.69764 -0.55945 2.59360 1.54994 -1.58019 -2.73358 0.41947 -0.00026 -3.14137 3.13831 -0.00279 0.00077 3.14106 -3.13911 0.00118 -3.14052 0.00060 -0.00052 3.14060 3.14010 -0.00022 0.00026 -3.14006 -2.32717 -0.18854 1.90553 0.80304 2.94167 -1.24744 3.14158 -0.00001 -0.00058 3.14101 3.14119 -0.00033 0.00023 -3.14129 0.00046 -3.14134 -3.14114 0.00025 0.00025 -3.14154 -3.14142 -0.00002 0.00002 3.14139 -3.14137 0.00000 -0.00037 3.14144 3.14141 0.00004 -0.00001 0.00013 -0.00002 0.00003 0.00002 -0.00006 0.00002 0.00001 0.00002 0.00001 0.00005 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00005 -0.00004 0.00002 0.00000 -0.00007 -0.00006 -0.00006 -0.00007 0.00002 0.00000 0.00012 -0.00006 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00006 0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00006 -0.00001 -0.00004 -0.00006 -0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00013 -0.00004 -0.00003 0.00019 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00004 0.00004 -0.00009 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00003 0.00001 -0.00003 -0.00003 0.00006 0.00003 -0.00002 -0.00001 0.00011 -0.00002 0.00007 -0.00003 -0.00001 -0.00012 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00028 0.00033 0.00005 0.00010 -0.00010 -0.00051 0.00013 -0.00028 0.00060 0.00039 0.00045 0.00088 0.00087 0.00009 0.00013 0.00004 0.00008 -0.00014 -0.00015 -0.00010 -0.00010 0.00004 0.00042 0.00016 0.00055 0.00027 0.00065 -0.00023 -0.00016 -0.00040 -0.00034 -0.00036 -0.00029 0.00004 0.00009 0.00001 0.00005 0.00006 0.00008 0.00006 0.00008 -0.00003 -0.00007 -0.00008 -0.00012 -0.00003 -0.00005 0.00003 0.00001 -0.00045 -0.00042 -0.00054 -0.00051 -0.00049 -0.00061 -0.00002 -0.00006 -0.00001 -0.00005 -0.00005 -0.00008 -0.00006 -0.00010 0.00007 0.00008 0.00011 0.00012 0.00007 0.00014 0.00011 0.00018 -0.00005 -0.00005 -0.00007 -0.00006 -0.00002 -0.00002 -0.00008 -0.00008 0.00001 0.00013 -0.00004 0.00007 0.00006 0.00001 0.00010 0.00008 0.00001 0.00001 0.00007 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00007 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00008 0.00007 -0.00002 0.00004 -0.00002 -0.00018 0.00003 0.00010 -0.00004 -0.00007 0.00021 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00007 0.00010 -0.00016 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00021 0.00014 0.00006 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00014 0.00012 0.00053 0.00051 -0.00030 -0.00017 -0.00068 -0.00055 0.00056 0.00001 -0.00003 -0.00031 -0.00026 -0.00001 -0.00007 0.00001 -0.00005 0.00002 0.00000 0.00000 -0.00002 0.00128 0.00116 0.00143 0.00131 0.00113 0.00101 -0.00090 -0.00096 -0.00102 -0.00107 -0.00082 -0.00088 0.00002 -0.00007 0.00008 -0.00001 -0.00004 0.00002 -0.00002 0.00004 -0.00009 0.00000 -0.00005 0.00004 0.00010 0.00004 0.00006 0.00001 -0.00129 -0.00111 -0.00124 -0.00124 -0.00105 -0.00118 -0.00002 0.00005 -0.00006 0.00001 0.00001 0.00001 0.00007 0.00006 0.00003 0.00000 -0.00004 -0.00007 -0.00003 -0.00008 -0.00003 -0.00007 0.00000 0.00001 0.00003 0.00003 0.00000 0.00000 0.00004 0.00004 -0.00005 0.00008 -0.00002 0.00007 -0.00001 -0.00005 0.00004 0.00001 0.00003 0.00001 0.00019 -0.00005 0.00003 -0.00005 0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00004 0.00000 0.00004 0.00001 0.00002 0.00001 0.00001 0.00006 -0.00001 -0.00006 0.00002 0.00005 0.00001 0.00001 -0.00001 -0.00016 -0.00009 0.00006 -0.00007 0.00012 0.00018 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00011 0.00014 -0.00026 0.00004 -0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00007 0.00002 0.00005 0.00005 -0.00005 0.00000 0.00010 0.00001 -0.00014 0.00010 0.00005 -0.00014 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00043 0.00045 0.00058 0.00061 -0.00040 -0.00068 -0.00055 -0.00083 0.00116 0.00040 0.00042 0.00058 0.00062 0.00008 0.00006 0.00005 0.00003 -0.00012 -0.00014 -0.00009 -0.00012 0.00132 0.00158 0.00160 0.00186 0.00140 0.00166 -0.00113 -0.00112 -0.00142 -0.00141 -0.00118 -0.00117 0.00006 0.00001 0.00009 0.00004 0.00002 0.00010 0.00004 0.00012 -0.00011 -0.00007 -0.00013 -0.00009 0.00007 -0.00001 0.00009 0.00002 -0.00174 -0.00153 -0.00178 -0.00175 -0.00154 -0.00179 -0.00004 0.00000 -0.00008 -0.00004 -0.00003 -0.00008 0.00001 -0.00003 0.00010 0.00008 0.00006 0.00005 0.00004 0.00006 0.00008 0.00010 -0.00005 -0.00005 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 2.39373 2.39510 2.67868 2.61760 1.96102 2.47819 2.69652 2.70952 2.68798 2.69909 2.92704 2.89153 2.10120 2.08399 2.65753 2.06151 2.64400 2.07348 2.68300 2.69557 2.06918 2.06717 2.86325 2.68380 2.69255 2.08923 2.07954 2.09335 2.66589 2.06950 2.65896 2.06783 2.67363 2.07009 2.68183 2.07116 2.07080 2.23862 2.04994 1.99322 2.00127 1.99696 2.15486 2.03924 2.08908 2.08416 1.86085 1.86389 1.86331 1.93188 1.84504 2.07975 2.08566 2.11777 2.10722 2.08183 2.09413 2.19183 2.08015 2.01059 2.01812 2.18464 2.08042 2.11840 2.10501 2.05978 2.09150 2.11952 2.07217 2.12888 2.11707 2.03717 2.00972 2.18116 2.09231 1.93843 1.92891 1.90931 1.92219 1.86178 1.90167 2.09753 2.06311 2.12254 2.08691 2.07112 2.12516 2.09329 2.09371 2.09618 2.10329 2.09119 2.08871 2.09304 2.09598 2.09417 -0.02941 3.11630 -3.11027 0.03544 -0.00250 3.10058 3.08000 -0.10010 -3.13962 -3.13667 0.00665 -3.13540 0.00683 -3.13603 0.00850 0.00134 -3.13732 3.13600 -0.00732 -0.00165 3.13822 -2.68469 0.49277 1.48817 -1.61756 -0.47816 2.69931 -0.56058 2.59249 1.54852 -1.58160 -2.73476 0.41830 -0.00020 -3.14135 3.13840 -0.00275 0.00079 3.14115 -3.13907 0.00130 -3.14063 0.00053 -0.00065 3.14051 3.14017 -0.00023 0.00035 -3.14005 -2.32891 -0.19007 1.90376 0.80129 2.94013 -1.24923 3.14154 -0.00002 -0.00066 3.14097 3.14116 -0.00040 0.00023 -3.14133 0.00055 -3.14126 -3.14108 0.00030 0.00029 -3.14148 -3.14134 0.00008 -0.00003 3.14134 -3.14140 -0.00003 -0.00039 3.14142 3.14137 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000016 0.007644 0.001518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.315145e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 5 6 6 7 7 7 7 8 8 9 9 11 11 12 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 10 14 6 10 22 5 11 15 8 9 10 14 23 24 12 25 13 26 12 13 27 28 16 17 18 29 30 31 19 32 20 33 21 34 21 35 36 1.2667 1.2674 1.4175 1.3851 1.0377 1.3114 1.4269 1.4338 1.4224 1.4283 1.5488 1.5302 1.1119 1.1028 1.4063 1.0909 1.3991 1.0972 1.4198 1.4264 1.095 1.0939 1.5152 1.4202 1.4248 1.1056 1.1004 1.1077 1.4107 1.0951 1.407 1.0942 1.4148 1.0954 1.4192 1.096 1.0958 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 5 4 3 3 8 10 10 10 14 14 23 6 6 12 6 6 13 1 1 3 4 4 12 8 8 11 9 9 11 2 2 7 5 5 17 14 14 14 29 29 30 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 3 3 3 4 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 22 22 11 15 8 9 9 14 23 24 23 24 24 12 25 25 13 26 26 3 7 7 12 13 13 11 27 27 11 28 28 7 16 16 17 18 18 29 30 31 30 31 31 19 32 32 20 33 33 21 34 34 21 35 35 20 36 36 128.2605 117.453 114.2062 114.6631 114.4147 123.4638 116.8396 119.6962 119.4228 106.6243 106.7896 106.7636 110.6821 105.7026 119.1607 119.4979 121.3412 120.7347 119.2789 119.9863 125.5761 119.1759 115.2127 115.6273 125.1732 119.1994 121.375 120.6076 118.0174 119.8338 121.4406 118.7255 121.98 121.2983 116.7184 115.1455 124.9741 119.8804 111.0581 110.5179 109.4037 110.1277 106.6691 108.9653 120.1795 118.2094 121.6111 119.5706 118.6652 121.7641 119.9368 119.9609 120.1023 120.5104 119.8165 119.6731 119.9223 120.0911 119.9865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 22 22 6 6 22 22 11 5 5 4 4 3 3 9 9 3 3 8 8 14 14 23 23 24 24 10 10 23 23 24 24 6 6 25 25 6 6 26 26 4 4 13 13 4 4 12 12 2 2 2 7 7 7 5 5 18 18 5 5 17 17 15 15 32 32 15 15 33 33 17 17 34 34 18 18 35 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 10 10 10 10 5 11 11 15 15 8 8 8 8 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 9 8 9 1 7 1 7 15 12 13 17 18 12 25 12 25 13 26 13 26 1 3 1 3 1 3 2 16 2 16 2 16 11 27 11 27 11 28 11 28 8 27 8 27 9 28 9 28 29 30 31 29 30 31 19 32 19 32 20 33 20 33 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 -1.7095 178.5247 -178.2386 1.9956 -0.1205 177.6891 176.5027 -5.6877 -179.9532 -179.7407 0.3566 -179.6785 0.3559 -179.6859 0.4835 0.0735 -179.757 179.6862 -0.4113 -0.0889 179.8136 -153.8971 28.1432 85.174 -92.7856 -27.4768 154.5636 -32.0543 148.6026 88.8047 -90.5383 -156.6228 24.0341 -0.0151 -179.9871 179.8122 -0.1599 0.044 179.9692 -179.8578 0.0674 -179.9384 0.0343 -0.0295 179.9432 179.9145 -0.0128 0.015 -179.9123 -133.3371 -10.8025 109.1791 46.0108 168.5453 -71.473 179.9993 -0.0007 -0.0332 179.9668 179.977 -0.0188 0.0129 -179.9829 0.0261 -179.9857 -179.9738 0.0143 0.0142 -179.9969 -179.9901 -0.0012 0.001 179.9884 -179.9872 0.0003 -0.0213 179.9913 179.9897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.19009999999986 AuxInfo=1/0/N:16,21,19,20,17,18,8,9,12,13,7,14,6,15,11,10,3,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1,21.1/rA:36O1O1NN2N2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;;s6;s6;s1s3s7;s4;s8s11;s9s11;s2s7;s5;s14;s15;s15;s17;s18;s19s20;s3;s7;s7;s8;s9;s12;s13;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.132995 0.000000 2.312010 2.749359 0.000000 6.498842 8.046255 5.659962 0.000000 7.522990 8.573589 6.403683 1.255797 0.000000 2.918678 3.996666 1.429126 4.231187 5.004711 0.000000 2.383443 2.382238 2.473194 8.031403 8.849011 3.844358 0.000000 2.809759 5.174111 2.488479 3.692710 4.729140 1.406659 4.516237 0.000000 4.310905 4.383711 2.423188 3.779955 4.230111 1.413809 4.874521 2.447135 0.000000 1.214976 2.972415 1.402957 6.592553 7.478033 2.520233 1.522231 3.009876 3.754176 0.000000 5.216009 6.627253 4.225450 1.438031 2.309761 2.797675 6.616867 2.428858 2.426013 5.203144 0.000000 4.145170 6.375894 3.747039 2.395997 3.540719 2.419577 5.899985 1.391803 2.810532 4.399291 1.409751 0.000000 5.276232 5.753519 3.703658 2.532036 2.846051 2.424253 6.176787 2.813499 1.389718 4.936427 1.409882 2.440903 0.000000 3.609637 1.212594 2.961339 8.536073 9.201728 4.346132 1.514327 5.300347 5.055420 2.583457 7.104231 6.617110 6.421820 0.000000 8.803952 10.015125 7.816364 2.312223 1.444833 6.404153 10.244541 5.997169 5.674102 8.843903 3.641371 4.705101 4.290203 10.631720 0.000000 4.622955 2.378972 4.397676 9.905489 10.580122 5.755939 2.549723 6.618093 6.480051 3.811252 8.486058 7.945176 7.829383 1.493738 12.001786 0.000000 9.895990 10.678358 8.705724 3.529182 2.401180 7.336333 11.167591 7.110860 6.418807 9.827818 4.698953 5.894798 5.043841 11.403526 1.408630 12.753307 0.000000 9.178443 10.882911 8.493603 2.854470 2.529250 7.067594 10.840363 6.414409 6.556028 9.382272 4.284456 5.040786 5.222470 11.388122 1.406756 12.758486 2.443021 0.000000 11.174198 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1.102825 5.141603 5.743418 2.145192 7.382405 6.544132 7.025756 2.179354 10.980981 2.666484 11.976339 11.505007 13.332200 12.907144 13.763066 3.504003 1.765296 0.000000 2.216685 5.425322 2.751088 4.591598 5.728499 2.177478 4.311768 1.090910 3.451173 2.778561 3.457773 2.182577 3.939005 5.353921 6.900184 6.667474 8.125252 7.127350 9.350764 8.495896 9.517115 3.774967 4.706993 4.669636 0.000000 4.896668 3.652452 2.623032 4.691894 4.879677 2.185593 4.808688 3.454603 1.097231 4.004891 3.441898 3.912414 2.167027 4.611159 6.301397 6.004930 6.887238 7.323951 8.297940 8.657198 9.092049 2.307045 5.181124 5.770203 4.351118 0.000000 4.747602 7.339975 4.670777 2.571275 3.873995 3.439640 6.711865 2.178211 3.909848 5.166237 2.162233 1.094957 3.436433 7.557127 4.752122 8.941655 6.107167 4.716803 7.181461 6.042055 7.156548 5.530350 7.074486 7.162578 2.531235 5.007071 0.000000 6.444726 6.154210 4.602945 2.781869 2.504458 3.458038 7.039110 3.941861 2.179643 5.915514 2.175130 3.439347 1.093899 7.052097 3.870045 8.458686 4.369214 5.034537 5.779873 6.290240 6.608976 4.663849 7.395820 7.918632 5.032736 2.518169 4.326593 0.000000 5.091450 3.221795 4.989080 10.654909 11.296434 6.401995 2.781322 7.301262 7.138818 4.303133 9.229907 8.667528 8.530772 2.172971 12.717448 1.105579 13.525696 13.445058 14.926184 14.848670 15.545646 4.579297 2.924816 2.666933 7.065242 6.757809 9.445842 9.215478 0.000000 5.813906 2.567511 5.029851 10.439625 10.906592 6.345481 3.520432 7.460901 6.764745 4.790233 9.036885 8.720541 8.134895 2.162280 12.331874 1.100431 12.994416 13.197722 14.399049 14.577373 15.141211 4.340676 3.914987 3.741428 7.462376 6.173115 9.614968 8.654760 1.808468 0.000000 4.876949 3.076925 4.726634 10.144118 10.781324 6.033526 2.943293 6.896340 6.746739 4.129481 8.751979 8.209280 8.084221 2.153599 12.178575 1.107737 12.989145 12.889643 14.372422 14.278088 14.974674 4.364278 3.657804 2.686215 6.694695 6.412719 8.975495 8.765069 1.775381 1.797320 0.000000 10.020858 10.010231 8.437216 3.871360 2.568780 7.166886 10.902458 7.191091 6.042699 9.685769 4.749811 6.106437 4.724106 10.942952 2.164870 12.327850 1.095127 3.442735 2.192942 3.921464 3.449668 8.560956 11.231359 11.744912 8.207376 6.376356 6.440885 3.897581 13.108457 12.468316 12.592465 0.000000 8.579594 10.408344 8.002237 2.496168 2.779902 6.595030 10.320919 5.760975 6.271521 8.814708 3.852019 4.355105 5.024835 10.918995 2.173312 12.344318 3.444402 1.094245 3.933234 2.190464 3.456113 8.621677 10.665460 10.891779 6.378962 7.187362 3.883984 5.123376 12.968328 12.844638 12.417923 4.329069 0.000000 12.254799 12.526210 10.846212 5.719058 4.584384 9.521304 13.323400 9.350320 8.492865 12.039893 6.890368 8.116933 7.130706 13.432200 3.446228 14.822445 2.175696 3.934707 1.095435 3.447105 2.180887 11.039023 13.646842 14.128125 10.290877 8.891832 8.198104 6.391141 15.600025 14.982725 15.050489 2.531860 5.028655 0.000000 11.095723 12.842649 10.503872 4.881311 4.698288 9.090337 12.844069 8.289078 8.651687 11.341788 6.294845 6.883140 7.327675 13.407158 3.441885 14.830906 3.922723 2.171297 3.444015 1.096004 2.180647 11.080664 13.177405 13.418366 8.887777 9.487097 6.370995 7.201634 15.476682 15.293585 14.898707 5.017467 2.528116 4.349743 0.000000 12.698597 13.749912 11.704804 6.084804 5.356324 10.300774 14.152562 9.784110 9.547536 12.732562 7.475385 8.411846 8.149945 14.497498 3.926537 15.919211 3.439638 3.443856 2.181080 2.183871 1.095813 12.099938 14.481362 14.844441 10.558762 10.178736 8.159737 7.687723 16.640614 16.230979 16.060224 4.360154 4.362035 2.513631 2.509417 0.000000 1.2501792 0.0846506 0.0796522 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= 220 220 220 220 221 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 9299 LenP2D= 29477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.27D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -931.786262987366 -931.722758305711 0.063504681655 -932.042544013797 -0.319785708086 -932.046816915079 -0.004272901282 -932.137726461281 -0.090909546202 -932.160920264932 -0.023193803651 -932.162180986363 -0.001260721430 -932.162463296452 -0.000282310089 -932.162487851818 -0.000024555366 -932.162455493795 0.000032358023 -932.162459534663 -0.000004040867 -932.162457437703 0.000002096960 -932.162460596516 -0.000003158813 -932.162460664182 -0.000000067666 -932.162460666948 -0.000000002766 -932.162460667049 -0.000000000101 -932.162460667089 -0.000000000040 -932.162460667081 0.000000000007 -932.162460667 18 9.285467553428e+02 -5.018209920420e+03 1.734930475107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55776082e+00 3.90775994e-01 3.63481556e-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 8 8 7 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 -0.012693146 -0.035384741 -0.062251026 -0.044179891 0.020644380 0.061640175 -0.005168698 0.000521521 0.002571738 0.024398311 -0.014866069 -0.048000863 -0.025401881 0.013029612 0.048783352 0.020910520 0.004162803 0.002831210 0.014359550 0.001661088 -0.016201575 0.006267714 -0.006692986 -0.015840519 0.000098483 0.000552409 0.001351755 0.002014696 0.034215297 0.058402243 -0.016443635 -0.002431942 -0.003555558 -0.004886701 -0.000918359 -0.001553946 -0.006459874 0.003755025 0.010208284 0.037497169 -0.012422878 -0.050843129 0.017406422 0.002189397 0.002676403 0.015900273 -0.007223281 0.012722575 0.003237255 0.001865762 0.004588241 0.005667366 -0.000854132 -0.009766589 -0.005656967 -0.000659100 0.009654805 -0.001836409 -0.001059551 -0.009375252 -0.011879306 -0.001268394 0.000831829 0.003428926 -0.004979559 -0.007976104 -0.002052681 -0.001536623 0.003861604 -0.005414116 0.002097992 0.006031176 -0.001612582 0.002048466 0.004920494 0.003642853 0.002063017 0.003452823 -0.002709641 0.000197258 0.000632470 -0.002547664 -0.000405008 -0.000321816 0.000781770 0.002558784 -0.005726430 -0.002575744 0.001198986 0.000789183 -0.001539220 -0.002753146 -0.004113927 0.003602737 0.000883970 0.000894868 0.003439685 0.000335940 -0.000909913 -0.002471140 -0.000079910 0.003660978 -0.002265671 -0.000233759 -0.003932585 -0.004858762 -0.000212268 -0.000136974 0.062251026 0.016675821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -932.179837111114 -932.179847091153 -0.000009980039 -932.179847061175 0.000000029979 -932.179847116436 -0.000000055262 -932.179847130649 -0.000000014213 -932.179847131863 -0.000000001214 -932.179847131901 -0.000000000038 -932.179847131923 -0.000000000022 -932.179847132 8 9.276602773288e+02 -4.996914266288e+03 1.724819542393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796519 -18.752171 -14.046991 -14.031865 -14.029997 -10.032009 -10.023380 -9.964166 -9.942182 -9.933113 -9.932838 -9.928087 -9.917002 -9.912036 -9.911336 -9.910844 -9.910174 -9.909992 -9.908397 -9.905992 -9.905464 -0.992273 -0.964311 -0.933269 -0.872432 -0.791038 -0.774309 -0.741676 -0.723225 -0.691001 -0.685428 -0.677912 -0.666422 -0.623025 -0.578456 -0.561393 -0.546950 -0.533152 -0.521573 -0.508655 -0.492081 -0.468672 -0.458251 -0.447730 -0.437545 -0.429125 -0.415299 -0.407886 -0.401777 -0.396930 -0.391434 -0.385369 -0.380419 -0.376073 -0.375123 -0.372742 -0.367425 -0.362261 -0.349960 -0.342297 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13252 0.85918 0.97393 0.86330 1.30938 1.02570 1.04083 0.43495 0.37198 0.23712 1.13253 0.85918 0.97360 0.87803 1.19258 0.98717 1.19101 0.33577 0.37031 0.33010 1.15915 0.83106 0.82449 0.75890 0.97088 1.12405 1.02729 0.11802 0.44838 0.19224 1.15995 0.82997 0.90166 0.85092 0.95323 0.81768 1.07035 0.10389 0.27532 0.14661 1.15995 0.82998 0.90106 0.85565 0.94992 0.82421 1.06589 0.10047 0.27828 0.16057 1.17441 0.81408 0.76833 0.31933 0.81245 0.80231 0.94847 -0.10658 0.17381 -0.19398 1.17421 0.81411 0.72507 0.69875 0.89096 0.93385 0.88304 0.16195 0.23460 0.10616 1.17434 0.81408 0.75078 0.55299 0.92848 0.77494 0.92567 0.04942 0.22925 0.13550 1.17434 0.81407 0.74693 0.57106 0.92648 0.79155 0.90816 0.11744 0.25438 0.12297 1.17453 0.81416 0.78833 0.25912 0.88204 0.75346 0.84446 0.08443 0.15522 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0.21495 0.50377 0.25045 0.50452 0.23156 0.49977 0.24765 0.51223 0.23839 0.50976 0.21520 0.51566 0.25466 0.51543 0.25709 0.51558 0.25496 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 O O N 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 -0.248888 -0.250286 -0.454456 -0.109588 -0.125985 0.487365 -0.622708 -0.335442 -0.427375 0.180705 0.157715 -0.349507 -0.268692 0.285629 0.178923 -0.763119 -0.343071 -0.297792 -0.204541 -0.201554 -0.238332 0.364230 0.274692 0.268589 0.308463 0.235261 0.250677 0.275789 0.245782 0.263913 0.252584 0.249382 0.275034 0.229671 0.227478 0.229456 0.00000 1.62365943e+00 2.10196140e-01 6.17979824e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1269 0.5343 1.5707 4.4479 -61.3361 -125.0208 -125.7052 3.9917 4.2542 0.9388 42.6846 -21.0001 -21.6845 3.9917 4.2542 0.9388 212.3407 -39.3157 44.2053 22.7312 -10.4472 34.0128 -81.4082 -12.8561 5.9891 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0.000006555 0.000010010 -0.000020747 -0.000002094 -0.000007667 -0.000005915 -0.000006535 -0.000015334 0.000016780 -0.000014649 0.000014089 -0.000006806 0.000012800 0.000007184 0.000001347 0.000003745 0.000016483 -0.000006243 -0.000000124 0.000001337 0.000001750 0.000000630 0.000007329 -0.000001802 -0.000004501 -0.000001487 0.000000884 0.000003866 0.000000445 -0.000005141 0.000005913 -0.000008120 -0.000002940 0.000004350 0.000006048 -0.000011453 -0.000000897 0.000004255 0.000006091 0.000002003 0.000000593 0.000000977 0.000000032 -0.000004100 -0.000004646 0.000002343 0.000001632 0.000000583 -0.000002743 -0.000007878 -0.000006549 0.000001277 0.000000660 266.19009999999986 AuxInfo=1/0/N:16,21,19,20,17,18,8,9,12,13,7,14,6,15,11,10,3,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1,21.1/rA:36O1O1NN2N2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;;s6;s6;s1s3s7;s4;s8s11;s9s11;s2s7;s5;s14;s15;s15;s17;s18;s19s20;s3;s7;s7;s8;s9;s12;s13;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000295944 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:16,21,19,20,17,18,8,9,12,13,7,14,6,15,11,10,3,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1,21.1/rA:36O1O1NN2N2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;;s6;s6;s1s3s7;s4;s8s11;s9s11;s2s7;s5;s14;s15;s15;s17;s18;s19s20;s3;s7;s7;s8;s9;s12;s13;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22386.inp" -scrdir="/scratch/" chk=000295944-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 000295944 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 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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| 0.000158 0.000037 0.063543 0.016416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.525184e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1412.2546011510 240 564 240 74 74 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 36 36 36 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 0 266.19009999999986 AuxInfo=1/0/N:16,21,19,20,17,18,8,9,12,13,7,14,6,15,11,10,3,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1,21.1/rA:36O1O1NN2N2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;;s6;s6;s1s3s7;s4;s8s11;s9s11;s2s7;s5;s14;s15;s15;s17;s18;s19s20;s3;s7;s7;s8;s9;s12;s13;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.291673 0.000000 2.358982 2.734384 0.000000 6.650350 7.967013 5.678681 0.000000 7.671680 8.407155 6.392653 1.311426 0.000000 3.001015 3.941250 1.417510 4.261815 5.014542 0.000000 2.432348 2.449868 2.478945 8.091207 8.863330 3.855024 0.000000 2.929033 5.199992 2.501229 3.722123 4.767202 1.422403 4.589413 0.000000 4.404195 4.237251 2.424369 3.786108 4.191817 1.428294 4.864804 2.464990 0.000000 1.266733 3.048315 1.385134 6.650209 7.509655 2.521825 1.548820 3.061353 3.755705 0.000000 5.366791 6.566267 4.254255 1.426916 2.306002 2.838724 6.680081 2.464244 2.444993 5.263786 0.000000 4.287817 6.370484 3.762807 2.409226 3.579003 2.439308 5.979613 1.406289 2.815240 4.462050 1.419789 0.000000 5.404002 5.617804 3.719550 2.532939 2.795977 2.457675 6.194218 2.848189 1.399128 4.966330 1.426431 2.454898 0.000000 3.763246 1.267390 2.959147 8.556963 9.149584 4.341743 1.530156 5.386105 4.985644 2.658699 7.133602 6.692511 6.377102 0.000000 8.943007 9.839064 7.793298 2.308696 1.433809 6.399378 10.254071 6.015307 5.624700 8.867418 3.608281 4.717662 4.229693 10.574213 0.000000 4.870027 2.428404 4.432744 9.998514 10.583379 5.805156 2.592652 6.791807 6.436270 3.950019 8.581791 8.113138 7.818836 1.515159 12.004779 0.000000 10.079157 10.512176 8.709785 3.578021 2.409009 7.366088 11.188309 7.175831 6.394351 9.879882 4.714866 5.958120 5.010969 11.361274 1.420207 12.771295 0.000000 9.288415 10.726299 8.469428 2.792727 2.535345 7.052022 10.866438 6.396075 6.514877 9.400939 4.219625 5.004072 5.171104 11.344563 1.424826 12.776762 2.462385 0.000000 11.369200 11.921203 10.086007 4.759802 3.719901 8.725471 12.563038 8.447074 7.793355 11.228279 6.007943 7.168855 6.403989 12.762607 2.453877 14.171923 1.410725 2.839273 0.000000 10.672011 12.104818 9.874707 4.196400 3.795174 8.457484 12.273371 7.792392 7.886612 10.805702 5.622712 6.394931 6.523658 12.742877 2.447159 14.172032 2.826738 1.407037 2.453319 0.000000 11.639842 12.657313 10.612277 5.008281 4.260816 9.210090 13.063175 8.718965 8.452316 11.650173 6.389238 7.357457 7.055065 13.402418 2.830729 14.826128 2.446203 2.453830 1.414806 1.419153 0.000000 3.224015 1.857750 1.037737 6.203727 6.744616 2.107738 2.514504 3.409438 2.565553 2.043092 4.786030 4.546953 3.962405 2.441269 8.173668 3.927026 8.956321 8.985791 10.357577 10.377824 11.004158 0.000000 2.886625 2.932980 2.978594 8.451801 9.215189 4.289961 1.111892 4.996791 5.259660 2.149541 7.055602 6.360924 6.569735 2.135208 10.598117 3.066527 11.522770 11.209184 12.893036 12.609733 13.395377 2.983929 0.000000 2.537854 3.311979 3.333739 8.765258 9.618383 4.621778 1.102824 5.141603 5.743418 2.145191 7.382405 6.544131 7.025756 2.179354 10.980980 2.666483 11.976338 11.505006 13.332199 12.907143 13.763066 3.504003 1.765295 0.000000 2.216686 5.425321 2.751088 4.591598 5.728498 2.177478 4.311768 1.090909 3.451172 2.778561 3.457773 2.182576 3.939005 5.353921 6.900183 6.667474 8.125251 7.127349 9.350763 8.495895 9.517114 3.774967 4.706993 4.669636 0.000000 4.896668 3.652452 2.623032 4.691895 4.879677 2.185594 4.808689 3.454603 1.097230 4.004891 3.441899 3.912414 2.167027 4.611160 6.301396 6.004930 6.887238 7.323951 8.297939 8.657198 9.092050 2.307045 5.181124 5.770203 4.351118 0.000000 4.747602 7.339974 4.670778 2.571274 3.873995 3.439640 6.711865 2.178211 3.909848 5.166237 2.162233 1.094957 3.436432 7.557127 4.752121 8.941654 6.107167 4.716802 7.181461 6.042055 7.156548 5.530350 7.074486 7.162578 2.531234 5.007071 0.000000 6.444726 6.154209 4.602944 2.781869 2.504459 3.458038 7.039110 3.941862 2.179643 5.915515 2.175129 3.439347 1.093899 7.052097 3.870045 8.458686 4.369214 5.034537 5.779873 6.290240 6.608977 4.663849 7.395820 7.918632 5.032735 2.518169 4.326592 0.000000 5.091450 3.221796 4.989081 10.654909 11.296435 6.401995 2.781322 7.301263 7.138818 4.303133 9.229908 8.667528 8.530772 2.172971 12.717448 1.105579 13.525697 13.445058 14.926184 14.848670 15.545646 4.579297 2.924816 2.666934 7.065243 6.757809 9.445842 9.215478 0.000000 5.813905 2.567511 5.029850 10.439625 10.906592 6.345480 3.520432 7.460901 6.764745 4.790232 9.036885 8.720540 8.134895 2.162280 12.331874 1.100432 12.994416 13.197721 14.399048 14.577372 15.141211 4.340676 3.914987 3.741427 7.462376 6.173115 9.614968 8.654760 1.808468 0.000000 4.876949 3.076925 4.726635 10.144118 10.781324 6.033526 2.943293 6.896339 6.746739 4.129481 8.751980 8.209279 8.084221 2.153599 12.178574 1.107737 12.989145 12.889642 14.372422 14.278087 14.974675 4.364278 3.657803 2.686214 6.694695 6.412719 8.975495 8.765069 1.775381 1.797321 0.000000 10.020858 10.010230 8.437215 3.871360 2.568779 7.166886 10.902458 7.191091 6.042698 9.685769 4.749811 6.106437 4.724106 10.942952 2.164870 12.327850 1.095127 3.442734 2.192941 3.921464 3.449669 8.560955 11.231359 11.744912 8.207375 6.376356 6.440885 3.897581 13.108457 12.468316 12.592465 0.000000 8.579594 10.408344 8.002237 2.496168 2.779901 6.595031 10.320920 5.760975 6.271522 8.814709 3.852019 4.355106 5.024836 10.918996 2.173311 12.344318 3.444402 1.094245 3.933234 2.190464 3.456113 8.621677 10.665460 10.891779 6.378962 7.187362 3.883984 5.123376 12.968329 12.844639 12.417923 4.329069 0.000000 12.254799 12.526209 10.846212 5.719058 4.584384 9.521303 13.323400 9.350320 8.492864 12.039893 6.890367 8.116933 7.130706 13.432200 3.446228 14.822444 2.175696 3.934706 1.095434 3.447105 2.180887 11.039022 13.646842 14.128124 10.290876 8.891831 8.198104 6.391141 15.600025 14.982724 15.050488 2.531860 5.028655 0.000000 11.095723 12.842649 10.503872 4.881311 4.698288 9.090337 12.844069 8.289078 8.651687 11.341788 6.294844 6.883140 7.327676 13.407159 3.441885 14.830906 3.922723 2.171298 3.444015 1.096004 2.180647 11.080664 13.177406 13.418366 8.887776 9.487097 6.370995 7.201633 15.476682 15.293585 14.898708 5.017467 2.528116 4.349743 0.000000 12.698596 13.749911 11.704803 6.084804 5.356324 10.300773 14.152562 9.784110 9.547535 12.732562 7.475384 8.411846 8.149945 14.497498 3.926537 15.919210 3.439638 3.443856 2.181081 2.183871 1.095812 12.099938 14.481362 14.844441 10.558762 10.178736 8.159736 7.687722 16.640614 16.230979 16.060224 4.360154 4.362034 2.513631 2.509416 0.000000 C16H15N3O2 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 0 266.19009999999986 AuxInfo=1/0/N:16,21,19,20,17,18,8,9,12,13,7,14,6,15,11,10,3,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1,21.1/rA:36O1O1NN2N2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;;s6;s6;s1s3s7;s4;s8s11;s9s11;s2s7;s5;s14;s15;s15;s17;s18;s19s20;s3;s7;s7;s8;s9;s12;s13;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2501793 0.0846506 0.0796522 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= 12246 NPrTT= 63321 LenC2= 9299 LenP2D= 29477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.27D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -931.806381728628 -931.132013611446 0.674368117182 -931.665272649445 -0.533259037999 -929.884154877331 1.781117772114 -932.139896207991 -2.255741330660 -932.148450720345 -0.008554512354 -932.176183838331 -0.027733117986 -932.179051728775 -0.002867890445 -932.179666272735 -0.000614543959 -932.179714639287 -0.000048366553 -932.179734635194 -0.000019995907 -932.179739065933 -0.000004430739 -932.179836628647 -0.000097562714 -932.179837565862 -0.000000937215 -932.179835641251 0.000001924610 -932.179841105111 -0.000005463859 -932.179841440340 -0.000000335229 -932.179841455137 -0.000000014797 -932.179841455512 -0.000000000375 -932.179841455580 -0.000000000068 -932.179841455564 0.000000000016 -932.179841456 21 9.276603563956e+02 -4.996914556949e+03 1.724819757947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 2.13D+03 4.24D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 4.58D+02 4.35D+00. 108 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.80D+00 1.30D-01. 108 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.17D-03 2.46D-03. 86 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 2.81D-07 4.94D-05. 16 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.20D-11 3.60D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.75D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 536 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 527.766 -27.194 195.072 3.865 6.538 88.802 949.712 -111.384 454.476 10.985 25.087 137.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2861.700S 2018-04-18T01:51:25.000+02:00 -18.79653 -18.75216 -14.04699 -14.03186 -14.02999 -10.03201 -10.02337 -9.96416 -9.94217 -9.93311 -9.93283 -9.92809 -9.91700 -9.91204 -9.91134 -9.91085 -9.91017 -9.90999 -9.90840 -9.90599 -9.90546 -0.99228 -0.96431 -0.93327 -0.87243 -0.79104 -0.77431 -0.74167 -0.72322 -0.69100 -0.68543 -0.67791 -0.66642 -0.62302 -0.57845 -0.56139 -0.54695 -0.53315 -0.52157 -0.50866 -0.49208 -0.46867 -0.45825 -0.44773 -0.43755 -0.42912 -0.41530 -0.40788 -0.40178 -0.39693 -0.39143 -0.38537 -0.38042 -0.37607 -0.37512 -0.37274 -0.36742 -0.36226 -0.34996 -0.34230 -0.33107 -0.32679 -0.31485 -0.31141 -0.30321 -0.29663 -0.27499 -0.24430 -0.23450 -0.23250 -0.22909 -0.21884 -0.19325 -0.17340 -0.11172 -0.10128 -0.05174 -0.04237 -0.03847 -0.01638 0.01117 0.06104 0.08278 0.08546 0.10213 0.10302 0.10357 0.10608 0.11249 0.11598 0.13112 0.13429 0.13671 0.13973 0.14933 0.15368 0.15531 0.16053 0.16663 0.17207 0.17646 0.18506 0.19212 0.19776 0.20778 0.21523 0.22234 0.23089 0.23604 0.24638 0.25128 0.25853 0.26339 0.27009 0.27584 0.27593 0.28211 0.28659 0.29336 0.29985 0.31082 0.31552 0.32584 0.32991 0.33300 0.33363 0.34009 0.34704 0.35104 0.35263 0.35476 0.36059 0.36437 0.37289 0.38065 0.38306 0.39006 0.39606 0.39686 0.40332 0.40409 0.41208 0.41434 0.41904 0.42310 0.42813 0.43669 0.44096 0.45310 0.46018 0.46092 0.47102 0.48137 0.48590 0.49407 0.49743 0.51115 0.55766 0.56849 0.57372 0.58137 0.60276 0.61371 0.61624 0.61984 0.62496 0.63602 0.63805 0.64325 0.64632 0.65786 0.68007 0.68941 0.70826 0.71301 0.73028 0.74568 0.78698 0.79009 0.81630 0.83442 0.86133 0.86657 0.90484 0.91127 0.92324 0.92713 0.93383 0.94767 0.95267 0.96589 0.97297 0.99469 0.99867 1.01032 1.02641 1.03791 1.04607 1.05002 1.06255 1.08010 1.08832 1.12782 1.16718 1.19112 1.21571 1.24314 1.26230 1.28232 1.30420 1.31076 1.36232 1.39617 1.46701 1.48366 1.50549 1.55982 1.60818 1.69555 22.27531 22.28699 22.36364 22.45033 22.53723 22.55224 22.55914 22.57089 22.58614 22.60971 22.62474 22.63296 22.66911 22.71236 22.76664 22.77019 31.48187 31.51399 31.60178 41.48336 41.54424 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 O O N 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 -0.248933 -0.250249 -0.454553 -0.109660 -0.126057 0.487466 -0.622713 -0.335608 -0.427308 0.180871 0.157844 -0.349460 -0.268810 0.285604 0.179026 -0.763129 -0.343018 -0.297899 -0.204557 -0.201561 -0.238327 0.364232 0.274668 0.268563 0.308474 0.235265 0.250671 0.275812 0.245781 0.263919 0.252581 0.249381 0.275059 0.229679 0.227485 0.229459 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 O O N N N C C C C C C C C C C C C C C C C -0.248933 -0.250249 -0.090321 -0.109660 -0.126057 0.487466 -0.079481 -0.027134 -0.192043 0.180871 0.157844 -0.098789 0.007002 0.285604 0.179026 -0.000848 -0.093636 -0.022840 0.025122 0.025924 -0.008869 0.00000 -1.61180993e+00 -6.78364360e-01 -6.10915942e-02 5.27766150e+02 -2.71941295e+01 1.95071549e+02 3.86487113e+00 6.53777786e+00 8.88018104e+01 -1.8413 -0.0007 -0.0006 0.0009 1.8082 5.3615 19.5446 25.9602 37.6222 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 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 19.5380 25.8941 37.6209 46.2527 62.0461 72.7578 89.6528 101.4693 133.3042 143.6821 163.8627 197.6603 228.4242 272.6204 278.2082 320.2809 341.2789 378.9477 391.1079 407.1381 423.6084 448.2521 494.8747 501.5813 516.7997 550.4220 560.9786 581.4568 608.9448 622.0244 630.7013 692.6053 696.4234 746.1941 783.1207 803.8002 816.4666 831.5101 839.7673 853.5004 873.9752 884.2941 899.1101 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